Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66263/Gau-989.inp -scrdir=/home/scan-user-1/run/66263/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 990. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2961249.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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; ------------------- (SMe3)+ opt 2 ecm10 ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.22355 1.89996 0. H -1.40188 2.20884 1.00881 H -0.64528 2.64566 -0.5044 H -2.15849 1.77201 -0.5044 C 1.25145 0.47101 -0.00277 H 1.60822 -0.53583 0.05958 H 1.6066 0.91992 -0.90679 H 1.60953 1.02895 0.8371 C -1.22355 -0.95793 0.00277 H -1.16145 -1.4075 -0.96621 H -0.79471 -1.61595 0.72941 H -2.24949 -0.77697 0.24691 S -0.39855 0.47101 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.65 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.65 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.65 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,9) 120.0 estimate D2E/DX2 ! ! A21 A(5,13,9) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -90.1111 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 89.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 29.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -150.1111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 149.8889 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -30.1111 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 176.478 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -3.522 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -63.522 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 116.478 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 56.478 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -123.522 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 106.0852 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -73.9148 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -133.9148 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 46.0852 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -13.9148 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 166.0852 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223551 1.899956 0.000000 2 1 0 -1.401884 2.208838 1.008806 3 1 0 -0.645280 2.645664 -0.504403 4 1 0 -2.158488 1.772013 -0.504403 5 6 0 1.251447 0.471013 -0.002771 6 1 0 1.608218 -0.535827 0.059580 7 1 0 1.606596 0.919917 -0.906792 8 1 0 1.609525 1.028948 0.837103 9 6 0 -1.223548 -0.957926 0.002771 10 1 0 -1.161450 -1.407501 -0.966211 11 1 0 -0.794707 -1.615951 0.729406 12 1 0 -2.249487 -0.776972 0.246915 13 16 0 -0.398551 0.471014 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.857884 3.329187 2.928876 3.684005 0.000000 6 H 3.735706 4.182694 3.939316 4.453345 1.070000 7 H 3.129294 3.792332 2.865495 3.881217 1.070000 8 H 3.079889 3.238859 3.081810 4.068133 1.070000 9 C 2.857884 3.327508 3.684764 2.929831 2.857884 10 H 3.446258 4.127519 4.111915 3.364025 3.206104 11 H 3.616289 3.882750 4.439142 3.854930 3.013013 12 H 2.877404 3.195930 3.853881 2.658963 3.725097 13 S 1.650000 2.245974 2.245974 2.245974 1.650000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.863616 3.516151 3.559506 0.000000 10 H 3.079467 3.616972 4.106888 1.070000 0.000000 11 H 2.718342 3.856686 3.575951 1.070000 1.747303 12 H 3.869771 4.368048 4.301353 1.070000 1.747303 13 S 2.245974 2.245974 2.245974 1.650000 2.245974 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.245974 2.245974 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 -0.451151 1.587124 0.000000 2 1 0 -0.552435 1.929129 1.008798 3 1 0 0.293563 2.169610 -0.501011 4 1 0 -1.387144 1.691858 -0.507787 5 6 0 1.600063 -0.402855 0.002771 6 1 0 1.699981 -1.466397 0.064366 7 1 0 2.057434 -0.053290 -0.899180 8 1 0 2.080389 0.049877 0.844923 9 6 0 -1.148912 -1.184269 -0.002771 10 1 0 -1.194842 -1.634372 -0.972409 11 1 0 -0.896419 -1.927854 0.724023 12 1 0 -2.100526 -0.758562 0.238277 13 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8119428 6.8119427 3.6319162 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0426820212 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19066043. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.596239862 A.U. after 11 cycles Convg = 0.3262D-08 -V/T = 2.0028 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.13528 -10.41105 -10.41076 -10.41010 -8.20635 Alpha occ. eigenvalues -- -6.17007 -6.17004 -6.15972 -1.11564 -0.95931 Alpha occ. eigenvalues -- -0.95844 -0.79805 -0.69152 -0.69117 -0.68534 Alpha occ. eigenvalues -- -0.62914 -0.62797 -0.61707 -0.61455 -0.61341 Alpha occ. eigenvalues -- -0.43441 Alpha virt. eigenvalues -- -0.16412 -0.12085 -0.11565 -0.09420 -0.04587 Alpha virt. eigenvalues -- -0.04282 -0.03789 -0.03131 -0.02050 -0.00744 Alpha virt. eigenvalues -- 0.04999 0.05806 0.15117 0.18907 0.18922 Alpha virt. eigenvalues -- 0.20142 0.30143 0.30814 0.35738 0.40802 Alpha virt. eigenvalues -- 0.42752 0.44326 0.45559 0.47831 0.50187 Alpha virt. eigenvalues -- 0.56729 0.57693 0.65819 0.66520 0.66990 Alpha virt. eigenvalues -- 0.68253 0.69156 0.70142 0.70796 0.73587 Alpha virt. eigenvalues -- 0.73711 0.79667 0.87276 0.87799 1.04796 Alpha virt. eigenvalues -- 1.07899 1.09080 1.21260 1.29118 1.30644 Alpha virt. eigenvalues -- 1.31784 1.54297 1.55496 1.83505 1.83613 Alpha virt. eigenvalues -- 1.83828 1.86670 1.87829 1.88265 1.88510 Alpha virt. eigenvalues -- 1.89544 1.89705 1.94005 2.00802 2.01053 Alpha virt. eigenvalues -- 2.11388 2.15807 2.18459 2.19624 2.22846 Alpha virt. eigenvalues -- 2.23766 2.43198 2.46502 2.47053 2.63669 Alpha virt. eigenvalues -- 2.64994 2.66027 2.66696 2.69608 2.70450 Alpha virt. eigenvalues -- 3.01628 3.05889 3.06372 3.23590 3.23730 Alpha virt. eigenvalues -- 3.24430 3.24702 3.25202 3.25382 3.76710 Alpha virt. eigenvalues -- 4.16229 4.29066 4.29689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086575 0.403302 0.385737 0.386608 -0.038815 0.002393 2 H 0.403302 0.506497 -0.026531 -0.026514 0.000394 -0.000020 3 H 0.385737 -0.026531 0.468615 -0.005757 -0.002637 0.000030 4 H 0.386608 -0.026514 -0.005757 0.465414 0.002101 -0.000057 5 C -0.038815 0.000394 -0.002637 0.002101 5.089309 0.381787 6 H 0.002393 -0.000020 0.000030 -0.000057 0.381787 0.451138 7 H -0.001555 -0.000695 0.002927 0.000254 0.397115 -0.013410 8 H -0.000877 0.002232 -0.001735 -0.000146 0.396355 -0.011508 9 C -0.037911 0.000502 0.002346 -0.003457 -0.038167 -0.003756 10 H 0.001094 -0.000337 0.000109 0.000997 -0.000117 -0.000164 11 H 0.002035 0.000369 -0.000098 -0.000191 -0.002568 0.000816 12 H -0.003718 0.000756 -0.000036 -0.000407 0.002469 0.000066 13 S 0.282173 -0.073969 -0.038207 -0.035620 0.280249 -0.024960 7 8 9 10 11 12 1 C -0.001555 -0.000877 -0.037911 0.001094 0.002035 -0.003718 2 H -0.000695 0.002232 0.000502 -0.000337 0.000369 0.000756 3 H 0.002927 -0.001735 0.002346 0.000109 -0.000098 -0.000036 4 H 0.000254 -0.000146 -0.003457 0.000997 -0.000191 -0.000407 5 C 0.397115 0.396355 -0.038167 -0.000117 -0.002568 0.002469 6 H -0.013410 -0.011508 -0.003756 -0.000164 0.000816 0.000066 7 H 0.494798 -0.033609 0.001597 0.000919 -0.000400 -0.000082 8 H -0.033609 0.492112 0.001530 -0.000294 0.000754 -0.000013 9 C 0.001597 0.001530 5.080353 0.402249 0.391168 0.382971 10 H 0.000919 -0.000294 0.402249 0.504722 -0.032301 -0.019301 11 H -0.000400 0.000754 0.391168 -0.032301 0.482423 -0.007469 12 H -0.000082 -0.000013 0.382971 -0.019301 -0.007469 0.457131 13 S -0.062458 -0.059852 0.287273 -0.071559 -0.049022 -0.028335 13 1 C 0.282173 2 H -0.073969 3 H -0.038207 4 H -0.035620 5 C 0.280249 6 H -0.024960 7 H -0.062458 8 H -0.059852 9 C 0.287273 10 H -0.071559 11 H -0.049022 12 H -0.028335 13 S 15.130822 Mulliken atomic charges: 1 1 C -0.467042 2 H 0.214015 3 H 0.215239 4 H 0.216773 5 C -0.467475 6 H 0.217643 7 H 0.214599 8 H 0.215050 9 C -0.466700 10 H 0.213982 11 H 0.214483 12 H 0.215970 13 S 0.463465 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178984 5 C 0.179817 9 C 0.177734 13 S 0.463465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 392.7073 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= -0.0163 Z= -0.0055 Tot= 0.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0409 YY= -22.2019 ZZ= -30.5173 XY= -0.2446 XZ= 0.0073 YZ= -0.3389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8791 YY= 2.7182 ZZ= -5.5973 XY= -0.2446 XZ= 0.0073 YZ= -0.3389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2224 YYY= 1.9286 ZZZ= 0.1479 XYY= -2.3393 XXY= -2.5681 XXZ= -0.2889 XZZ= 0.7090 YZZ= 0.3979 YYZ= 0.0436 XYZ= -0.1579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.2266 YYYY= -198.4711 ZZZZ= -48.6518 XXXY= -1.7964 XXXZ= -0.0987 YYYX= -1.6712 YYYZ= -3.8768 ZZZX= -0.1184 ZZZY= 2.3699 XXYY= -66.1290 XXZZ= -41.8043 YYZZ= -40.8817 XXYZ= -1.4418 YYXZ= -0.1926 ZZXY= 1.4509 N-N= 1.970426820212D+02 E-N=-1.606304425533D+03 KE= 5.161643928042D+02 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 -0.031597312 0.056861887 0.012497339 2 1 -0.006228754 0.011627037 0.013031948 3 1 0.006150535 0.011952739 -0.010094222 4 1 -0.012841203 0.000692450 -0.010081975 5 6 0.064365404 0.012318756 -0.001683073 6 1 0.005236395 -0.014801531 0.001218985 7 1 0.011424512 0.003684821 -0.013526345 8 1 0.010866426 0.005162208 0.013244056 9 6 -0.025453519 -0.062211725 -0.008500880 10 1 -0.004670661 -0.011899019 -0.013035062 11 1 0.001418908 -0.011513731 0.012707785 12 1 -0.014703330 0.001808249 0.005473308 13 16 -0.003967401 -0.003682141 -0.001251864 ------------------------------------------------------------------- Cartesian Forces: Max 0.064365404 RMS 0.020238360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094285519 RMS 0.023849006 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02355 0.02355 0.02355 0.02355 0.08419 Eigenvalues --- 0.08419 0.08419 0.08419 0.08419 0.08419 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42649 0.42649 0.42649 RFO step: Lambda=-6.21072319D-02 EMin= 2.35451374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.09131342 RMS(Int)= 0.00055205 Iteration 2 RMS(Cart)= 0.00041659 RMS(Int)= 0.00025152 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01668 0.00000 0.03127 0.03127 2.05328 R2 2.02201 0.01642 0.00000 0.03078 0.03078 2.05279 R3 2.02201 0.01589 0.00000 0.02979 0.02979 2.05180 R4 3.11805 0.09252 0.00000 0.15424 0.15424 3.27229 R5 2.02201 0.01575 0.00000 0.02953 0.02953 2.05154 R6 2.02201 0.01676 0.00000 0.03143 0.03143 2.05344 R7 2.02201 0.01672 0.00000 0.03136 0.03136 2.05336 R8 3.11805 0.09189 0.00000 0.15319 0.15319 3.27124 R9 2.02201 0.01653 0.00000 0.03100 0.03100 2.05300 R10 2.02201 0.01628 0.00000 0.03052 0.03052 2.05253 R11 2.02201 0.01566 0.00000 0.02936 0.02936 2.05136 R12 3.11805 0.09429 0.00000 0.15718 0.15718 3.27523 A1 1.91063 -0.00401 0.00000 -0.01152 -0.01177 1.89887 A2 1.91063 -0.00359 0.00000 -0.00932 -0.00961 1.90103 A3 1.91063 0.01255 0.00000 0.04955 0.04927 1.95991 A4 1.91063 -0.00435 0.00000 -0.02302 -0.02313 1.88750 A5 1.91063 -0.00032 0.00000 -0.00310 -0.00329 1.90735 A6 1.91063 -0.00027 0.00000 -0.00260 -0.00281 1.90783 A7 1.91063 -0.00406 0.00000 -0.01761 -0.01746 1.89318 A8 1.91063 -0.00410 0.00000 -0.01880 -0.01867 1.89196 A9 1.91063 -0.00412 0.00000 -0.01834 -0.01820 1.89244 A10 1.91063 -0.00376 0.00000 -0.00730 -0.00815 1.90248 A11 1.91063 0.00866 0.00000 0.03364 0.03326 1.94389 A12 1.91063 0.00737 0.00000 0.02840 0.02800 1.93863 A13 1.91063 -0.00376 0.00000 -0.00776 -0.00849 1.90215 A14 1.91063 -0.00404 0.00000 -0.01467 -0.01459 1.89604 A15 1.91063 0.01135 0.00000 0.04469 0.04434 1.95498 A16 1.91063 -0.00458 0.00000 -0.02296 -0.02295 1.88768 A17 1.91063 0.00411 0.00000 0.01499 0.01459 1.92522 A18 1.91063 -0.00308 0.00000 -0.01430 -0.01426 1.89638 A19 2.09440 -0.00371 0.00000 -0.00969 -0.00969 2.08470 A20 2.09440 0.00285 0.00000 0.00743 0.00743 2.10183 A21 2.09440 0.00087 0.00000 0.00226 0.00226 2.09666 D1 -1.57274 0.00027 0.00000 0.00184 0.00185 -1.57088 D2 1.56886 0.00020 0.00000 0.00116 0.00118 1.57004 D3 0.52166 0.00284 0.00000 0.01617 0.01622 0.53788 D4 -2.61993 0.00277 0.00000 0.01550 0.01555 -2.60438 D5 2.61605 -0.00285 0.00000 -0.01551 -0.01558 2.60048 D6 -0.52554 -0.00292 0.00000 -0.01618 -0.01625 -0.54179 D7 3.08012 -0.00031 0.00000 -0.00183 -0.00182 3.07830 D8 -0.06147 -0.00024 0.00000 -0.00116 -0.00115 -0.06262 D9 -1.10867 -0.00250 0.00000 -0.01403 -0.01442 -1.12309 D10 2.03292 -0.00243 0.00000 -0.01335 -0.01375 2.01917 D11 0.98573 0.00272 0.00000 0.01503 0.01541 1.00114 D12 -2.15587 0.00279 0.00000 0.01570 0.01608 -2.13978 D13 1.85154 -0.00154 0.00000 -0.00846 -0.00877 1.84276 D14 -1.29006 -0.00162 0.00000 -0.00913 -0.00945 -1.29950 D15 -2.33725 0.00331 0.00000 0.01859 0.01888 -2.31837 D16 0.80434 0.00324 0.00000 0.01792 0.01820 0.82254 D17 -0.24286 -0.00166 0.00000 -0.00910 -0.00906 -0.25192 D18 2.89873 -0.00173 0.00000 -0.00977 -0.00974 2.88899 Item Value Threshold Converged? Maximum Force 0.094286 0.000450 NO RMS Force 0.023849 0.000300 NO Maximum Displacement 0.215253 0.001800 NO RMS Displacement 0.091283 0.001200 NO Predicted change in Energy=-3.287323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264425 1.970175 0.012695 2 1 0 -1.467308 2.320644 1.020961 3 1 0 -0.682033 2.724039 -0.509351 4 1 0 -2.206235 1.846338 -0.513178 5 6 0 1.330955 0.484951 -0.004747 6 1 0 1.683314 -0.540300 0.052586 7 1 0 1.720503 0.932470 -0.915104 8 1 0 1.719399 1.029542 0.851534 9 6 0 -1.256868 -1.036775 -0.006205 10 1 0 -1.226393 -1.518379 -0.979550 11 1 0 -0.838609 -1.711479 0.735116 12 1 0 -2.293423 -0.847815 0.255006 13 16 0 -0.400038 0.469778 0.000236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086550 0.000000 3 H 1.086289 1.766703 0.000000 4 H 1.085765 1.767643 1.758854 0.000000 5 C 2.990350 3.500303 3.052910 3.824081 0.000000 6 H 3.872111 4.364536 4.070202 4.598339 1.085626 7 H 3.293545 3.979638 3.024324 4.051663 1.086633 8 H 3.239081 3.442492 3.238858 4.235587 1.086593 9 C 3.007019 3.517331 3.837619 3.077444 3.002079 10 H 3.627121 4.335687 4.302967 3.535380 3.391696 11 H 3.775949 4.090842 4.609451 4.010824 3.174698 12 H 3.009755 3.362779 3.992363 2.802886 3.870382 13 S 1.731621 2.367837 2.328282 2.328275 1.731067 6 7 8 9 10 6 H 0.000000 7 H 1.762628 0.000000 8 H 1.761824 1.769304 0.000000 9 C 2.982384 3.683580 3.723378 0.000000 10 H 3.238570 3.833407 4.303773 1.086403 0.000000 11 H 2.863146 4.032710 3.751020 1.086151 1.768544 12 H 3.993742 4.544247 4.470241 1.085534 1.764182 13 S 2.315891 2.355552 2.351607 1.733177 2.365504 11 12 13 11 H 0.000000 12 H 1.758666 0.000000 13 S 2.343133 2.320747 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.078006 1.354579 0.002827 2 1 0 1.333320 1.676062 1.008836 3 1 0 1.990946 1.086256 -0.521163 4 1 0 0.616239 2.183403 -0.525101 5 6 0 0.645801 -1.604370 -0.000226 6 1 0 -0.179123 -2.307285 0.062984 7 1 0 1.201749 -1.807057 -0.911605 8 1 0 1.297692 -1.762786 0.854541 9 6 0 -1.717547 0.246864 -0.001722 10 1 0 -2.157882 0.037979 -0.972672 11 1 0 -2.189803 -0.386084 0.743981 12 1 0 -1.920226 1.281783 0.255665 13 16 0 -0.001905 0.000955 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2554258 6.1874729 3.3030442 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.9509567713 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.629248094 A.U. after 13 cycles Convg = 0.2538D-08 -V/T = 2.0042 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 -0.018785731 0.031733404 0.006248441 2 1 0.000309986 -0.000299211 0.004161679 3 1 0.003353823 0.000752111 -0.004467506 4 1 -0.002507496 -0.001992914 -0.004420268 5 6 0.036763125 0.006727981 -0.000805631 6 1 -0.001121369 -0.005572110 0.000558063 7 1 -0.000338004 0.000185122 -0.004664084 8 1 -0.000380652 0.000475148 0.004809608 9 6 -0.013991094 -0.034919273 -0.004047266 10 1 0.000211359 0.000550765 -0.004433673 11 1 0.001373076 -0.000260854 0.005126099 12 1 -0.003754195 0.003653958 0.002674205 13 16 -0.001132828 -0.001034127 -0.000739667 ------------------------------------------------------------------- Cartesian Forces: Max 0.036763125 RMS 0.010706714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034972754 RMS 0.008816978 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-02 DEPred=-3.29D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1400D-01 Trust test= 1.00D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02354 0.02355 0.02355 0.02355 0.08091 Eigenvalues --- 0.08092 0.08113 0.08435 0.08439 0.08466 Eigenvalues --- 0.15854 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16834 0.25000 Eigenvalues --- 0.25020 0.36754 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37494 Eigenvalues --- 0.38424 0.42649 0.42661 RFO step: Lambda=-4.52409161D-03 EMin= 2.35448644D-02 Quartic linear search produced a step of 0.72030. Iteration 1 RMS(Cart)= 0.05656608 RMS(Int)= 0.00087093 Iteration 2 RMS(Cart)= 0.00095188 RMS(Int)= 0.00047759 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05328 0.00371 0.02253 -0.00638 0.01614 2.06942 R2 2.05279 0.00447 0.02217 -0.00254 0.01963 2.07242 R3 2.05180 0.00455 0.02146 -0.00144 0.02002 2.07181 R4 3.27229 0.03497 0.11110 0.02363 0.13473 3.40702 R5 2.05154 0.00493 0.02127 0.00049 0.02176 2.07329 R6 2.05344 0.00386 0.02264 -0.00579 0.01685 2.07029 R7 2.05336 0.00390 0.02259 -0.00558 0.01701 2.07037 R8 3.27124 0.03494 0.11035 0.02428 0.13463 3.40587 R9 2.05300 0.00373 0.02233 -0.00604 0.01628 2.06929 R10 2.05253 0.00419 0.02198 -0.00361 0.01838 2.07090 R11 2.05136 0.00486 0.02114 0.00033 0.02147 2.07283 R12 3.27523 0.03492 0.11322 0.02120 0.13442 3.40965 A1 1.89887 0.00310 -0.00848 0.04702 0.03834 1.93721 A2 1.90103 0.00291 -0.00692 0.04642 0.03928 1.94031 A3 1.95991 -0.00086 0.03549 -0.03411 0.00117 1.96108 A4 1.88750 0.00079 -0.01666 0.00739 -0.01079 1.87672 A5 1.90735 -0.00343 -0.00237 -0.03835 -0.04147 1.86587 A6 1.90783 -0.00241 -0.00202 -0.02640 -0.02918 1.87864 A7 1.89318 0.00181 -0.01257 0.02355 0.01049 1.90367 A8 1.89196 0.00155 -0.01345 0.01875 0.00456 1.89652 A9 1.89244 -0.00417 -0.01311 -0.04007 -0.05377 1.83867 A10 1.90248 0.00337 -0.00587 0.05755 0.05097 1.95346 A11 1.94389 -0.00110 0.02395 -0.02873 -0.00539 1.93850 A12 1.93863 -0.00136 0.02017 -0.02924 -0.00978 1.92885 A13 1.90215 0.00349 -0.00611 0.05802 0.05132 1.95347 A14 1.89604 0.00266 -0.01051 0.03625 0.02544 1.92148 A15 1.95498 -0.00116 0.03194 -0.03463 -0.00314 1.95184 A16 1.88768 0.00114 -0.01653 0.01263 -0.00519 1.88249 A17 1.92522 -0.00175 0.01051 -0.02709 -0.01744 1.90778 A18 1.89638 -0.00427 -0.01027 -0.04310 -0.05410 1.84228 A19 2.08470 -0.00021 -0.00698 0.00553 -0.00146 2.08324 A20 2.10183 0.00017 0.00535 -0.00420 0.00115 2.10297 A21 2.09666 0.00004 0.00163 -0.00134 0.00028 2.09694 D1 -1.57088 0.00024 0.00133 0.00801 0.00935 -1.56153 D2 1.57004 0.00014 0.00085 0.00160 0.00246 1.57250 D3 0.53788 0.00124 0.01169 0.01880 0.02991 0.56779 D4 -2.60438 0.00114 0.01120 0.01240 0.02302 -2.58136 D5 2.60048 -0.00121 -0.01122 -0.01012 -0.02077 2.57971 D6 -0.54179 -0.00132 -0.01170 -0.01653 -0.02766 -0.56945 D7 3.07830 -0.00018 -0.00131 -0.00428 -0.00548 3.07282 D8 -0.06262 -0.00008 -0.00083 0.00211 0.00138 -0.06124 D9 -1.12309 -0.00127 -0.01039 -0.01804 -0.02849 -1.15158 D10 2.01917 -0.00116 -0.00990 -0.01165 -0.02163 1.99755 D11 1.00114 0.00133 0.01110 0.01520 0.02626 1.02740 D12 -2.13978 0.00144 0.01158 0.02158 0.03312 -2.10666 D13 1.84276 -0.00083 -0.00632 -0.00867 -0.01508 1.82768 D14 -1.29950 -0.00094 -0.00681 -0.01511 -0.02203 -1.32153 D15 -2.31837 0.00160 0.01360 0.02274 0.03601 -2.28236 D16 0.82254 0.00150 0.01311 0.01629 0.02907 0.85161 D17 -0.25192 -0.00060 -0.00653 -0.00371 -0.00980 -0.26173 D18 2.88899 -0.00071 -0.00701 -0.01016 -0.01675 2.87225 Item Value Threshold Converged? Maximum Force 0.034973 0.000450 NO RMS Force 0.008817 0.000300 NO Maximum Displacement 0.138138 0.001800 NO RMS Displacement 0.056162 0.001200 NO Predicted change in Energy=-5.823245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306988 2.028183 0.026421 2 1 0 -1.506377 2.375125 1.045785 3 1 0 -0.705231 2.759298 -0.526805 4 1 0 -2.239458 1.878923 -0.530550 5 6 0 1.404055 0.500297 -0.006884 6 1 0 1.711446 -0.551530 0.046844 7 1 0 1.788821 0.938780 -0.934200 8 1 0 1.781707 1.021638 0.879630 9 6 0 -1.279087 -1.103065 -0.016102 10 1 0 -1.261484 -1.571229 -1.005839 11 1 0 -0.859584 -1.759542 0.754610 12 1 0 -2.310961 -0.865133 0.269916 13 16 0 -0.398019 0.471443 -0.002826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095092 0.000000 3 H 1.096677 1.806229 0.000000 4 H 1.096356 1.807887 1.768877 0.000000 5 C 3.112121 3.618522 3.134086 3.930652 0.000000 6 H 3.970677 4.462911 4.138960 4.674412 1.097140 7 H 3.419594 4.103871 3.114572 4.156180 1.095550 8 H 3.358740 3.559640 3.344008 4.346645 1.095593 9 C 3.131661 3.643771 3.938017 3.174779 3.125716 10 H 3.744783 4.454531 4.392307 3.617442 3.520544 11 H 3.882948 4.195067 4.699549 4.098062 3.287978 12 H 3.072219 3.427623 4.043468 2.859319 3.967664 13 S 1.802920 2.439682 2.367112 2.377056 1.802309 6 7 8 9 10 6 H 0.000000 7 H 1.785906 0.000000 8 H 1.781384 1.815735 0.000000 9 C 3.041618 3.797907 3.832122 0.000000 10 H 3.314549 3.950904 4.420290 1.095020 0.000000 11 H 2.927528 4.140902 3.837579 1.095875 1.815535 12 H 4.040775 4.638126 4.547702 1.096897 1.796532 13 S 2.344948 2.422422 2.415088 1.804309 2.433951 11 12 13 11 H 0.000000 12 H 1.772397 0.000000 13 S 2.400842 2.349505 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.139149 1.396888 0.009050 2 1 0 1.402024 1.711924 1.024371 3 1 0 2.030412 1.085060 -0.548726 4 1 0 0.669044 2.214486 -0.549996 5 6 0 0.655734 -1.677446 0.000199 6 1 0 -0.221724 -2.332882 0.064909 7 1 0 1.194178 -1.890861 -0.929727 8 1 0 1.282818 -1.842918 0.883210 9 6 0 -1.784808 0.275459 -0.004094 10 1 0 -2.224605 0.088536 -0.989339 11 1 0 -2.247346 -0.341889 0.774289 12 1 0 -1.920675 1.327302 0.275815 13 16 0 -0.001536 0.000740 -0.002233 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8369402 5.7769377 3.0802042 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 183.1584883978 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.638237205 A.U. after 11 cycles Convg = 0.5403D-08 -V/T = 2.0049 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 -0.007589442 0.012298381 -0.001931631 2 1 0.002014481 -0.003635055 -0.002458641 3 1 -0.000281723 -0.002870505 0.001869329 4 1 0.002654035 -0.001211058 0.001931016 5 6 0.014259749 -0.002149714 0.000679889 6 1 -0.001730159 0.002222618 -0.000222453 7 1 -0.003711094 -0.000549268 0.002525674 8 1 -0.003388659 -0.000750073 -0.002485988 9 6 -0.008562107 -0.011813718 0.002265686 10 1 0.001829288 0.003675634 0.002485380 11 1 0.000466578 0.003090419 -0.002439516 12 1 0.002686681 0.000532338 -0.001102853 13 16 0.001352373 0.001160001 -0.001115892 ------------------------------------------------------------------- Cartesian Forces: Max 0.014259749 RMS 0.004486259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005679390 RMS 0.002394816 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.99D-03 DEPred=-5.82D-03 R= 1.54D+00 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7232D-01 Trust test= 1.54D+00 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02352 0.02355 0.02355 0.02355 0.08098 Eigenvalues --- 0.08123 0.08146 0.08773 0.08832 0.08841 Eigenvalues --- 0.14099 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16295 0.24964 Eigenvalues --- 0.24999 0.28267 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37257 Eigenvalues --- 0.40716 0.42649 0.42656 RFO step: Lambda=-1.19078455D-03 EMin= 2.35196092D-02 Quartic linear search produced a step of 0.17718. Iteration 1 RMS(Cart)= 0.01099458 RMS(Int)= 0.00023611 Iteration 2 RMS(Cart)= 0.00019329 RMS(Int)= 0.00014799 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 -0.00381 0.00286 -0.01118 -0.00832 2.06110 R2 2.07242 -0.00301 0.00348 -0.00906 -0.00558 2.06684 R3 2.07181 -0.00307 0.00355 -0.00934 -0.00579 2.06602 R4 3.40702 0.00556 0.02387 0.01259 0.03647 3.44349 R5 2.07329 -0.00263 0.00386 -0.00814 -0.00429 2.06900 R6 2.07029 -0.00366 0.00299 -0.01078 -0.00779 2.06250 R7 2.07037 -0.00353 0.00301 -0.01041 -0.00739 2.06298 R8 3.40587 0.00541 0.02385 0.01212 0.03598 3.44185 R9 2.06929 -0.00379 0.00289 -0.01115 -0.00827 2.06102 R10 2.07090 -0.00339 0.00326 -0.01012 -0.00687 2.06404 R11 2.07283 -0.00270 0.00380 -0.00836 -0.00455 2.06828 R12 3.40965 0.00568 0.02382 0.01313 0.03694 3.44660 A1 1.93721 0.00210 0.00679 0.00990 0.01648 1.95369 A2 1.94031 0.00207 0.00696 0.00940 0.01616 1.95647 A3 1.96108 -0.00404 0.00021 -0.02651 -0.02650 1.93458 A4 1.87672 0.00207 -0.00191 0.01765 0.01542 1.89213 A5 1.86587 -0.00107 -0.00735 -0.00416 -0.01175 1.85412 A6 1.87864 -0.00108 -0.00517 -0.00537 -0.01078 1.86786 A7 1.90367 0.00197 0.00186 0.01380 0.01545 1.91912 A8 1.89652 0.00194 0.00081 0.01469 0.01527 1.91179 A9 1.83867 -0.00026 -0.00953 0.00262 -0.00711 1.83155 A10 1.95346 0.00227 0.00903 0.00820 0.01694 1.97040 A11 1.93850 -0.00322 -0.00095 -0.02123 -0.02243 1.91607 A12 1.92885 -0.00266 -0.00173 -0.01709 -0.01908 1.90977 A13 1.95347 0.00223 0.00909 0.00819 0.01701 1.97047 A14 1.92148 0.00195 0.00451 0.01126 0.01555 1.93704 A15 1.95184 -0.00394 -0.00056 -0.02600 -0.02680 1.92504 A16 1.88249 0.00199 -0.00092 0.01671 0.01550 1.89799 A17 1.90778 -0.00184 -0.00309 -0.01115 -0.01451 1.89328 A18 1.84228 -0.00034 -0.00959 0.00206 -0.00776 1.83452 A19 2.08324 0.00091 -0.00026 0.00358 0.00330 2.08654 A20 2.10297 -0.00074 0.00020 -0.00300 -0.00282 2.10015 A21 2.09694 -0.00017 0.00005 -0.00066 -0.00063 2.09631 D1 -1.56153 0.00005 0.00166 0.00494 0.00660 -1.55494 D2 1.57250 -0.00018 0.00044 -0.00698 -0.00655 1.56595 D3 0.56779 -0.00054 0.00530 -0.00186 0.00339 0.57118 D4 -2.58136 -0.00078 0.00408 -0.01379 -0.00976 -2.59112 D5 2.57971 0.00079 -0.00368 0.01388 0.01026 2.58996 D6 -0.56945 0.00056 -0.00490 0.00195 -0.00289 -0.57234 D7 3.07282 0.00000 -0.00097 -0.00357 -0.00454 3.06828 D8 -0.06124 0.00023 0.00025 0.00833 0.00859 -0.05265 D9 -1.15158 0.00053 -0.00505 0.00343 -0.00165 -1.15323 D10 1.99755 0.00077 -0.00383 0.01533 0.01148 2.00903 D11 1.02740 -0.00081 0.00465 -0.01380 -0.00914 1.01826 D12 -2.10666 -0.00057 0.00587 -0.00191 0.00399 -2.10267 D13 1.82768 0.00056 -0.00267 0.01300 0.01030 1.83798 D14 -1.32153 0.00033 -0.00390 0.00100 -0.00291 -1.32444 D15 -2.28236 -0.00068 0.00638 -0.00280 0.00356 -2.27881 D16 0.85161 -0.00092 0.00515 -0.01480 -0.00965 0.84196 D17 -0.26173 0.00057 -0.00174 0.01238 0.01067 -0.25106 D18 2.87225 0.00034 -0.00297 0.00038 -0.00254 2.86971 Item Value Threshold Converged? Maximum Force 0.005679 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.038132 0.001800 NO RMS Displacement 0.010981 0.001200 NO Predicted change in Energy=-7.263371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317011 2.044811 0.022841 2 1 0 -1.500512 2.365694 1.048981 3 1 0 -0.708004 2.766943 -0.528399 4 1 0 -2.246299 1.883492 -0.530045 5 6 0 1.424233 0.496867 -0.006804 6 1 0 1.720648 -0.555678 0.048222 7 1 0 1.789349 0.938642 -0.935640 8 1 0 1.778592 1.022882 0.881738 9 6 0 -1.290500 -1.117699 -0.013356 10 1 0 -1.256638 -1.568633 -1.005838 11 1 0 -0.859984 -1.758333 0.759454 12 1 0 -2.318088 -0.868073 0.268876 13 16 0 -0.396945 0.472274 -0.010030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090688 0.000000 3 H 1.093723 1.810303 0.000000 4 H 1.093291 1.811641 1.773934 0.000000 5 C 3.148242 3.627855 3.157807 3.958449 0.000000 6 H 3.998819 4.462264 4.155797 4.692612 1.094870 7 H 3.433914 4.098583 3.121747 4.164577 1.091426 8 H 3.371172 3.547342 3.348641 4.351268 1.091681 9 C 3.162828 3.647834 3.961693 3.191812 3.158582 10 H 3.757499 4.445299 4.396154 3.622565 3.528659 11 H 3.900688 4.183503 4.707418 4.104578 3.300110 12 H 3.089915 3.425527 4.054794 2.866101 3.992997 13 S 1.822217 2.434010 2.372967 2.383708 1.821347 6 7 8 9 10 6 H 0.000000 7 H 1.790446 0.000000 8 H 1.786045 1.819361 0.000000 9 C 3.063767 3.816361 3.847415 0.000000 10 H 3.316828 3.945807 4.414919 1.090646 0.000000 11 H 2.934602 4.143185 3.835647 1.092240 1.819224 12 H 4.056804 4.646086 4.553470 1.094489 1.800655 13 S 2.354629 2.419532 2.414825 1.823860 2.428169 11 12 13 11 H 0.000000 12 H 1.777440 0.000000 13 S 2.404603 2.359048 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.135124 1.425044 0.010865 2 1 0 1.374290 1.717998 1.033890 3 1 0 2.024953 1.113683 -0.543652 4 1 0 0.646710 2.230503 -0.544087 5 6 0 0.678356 -1.689876 0.002675 6 1 0 -0.196429 -2.345155 0.066713 7 1 0 1.216621 -1.876976 -0.928171 8 1 0 1.301824 -1.825621 0.888468 9 6 0 -1.805699 0.261046 -0.001319 10 1 0 -2.219889 0.061048 -0.990236 11 1 0 -2.243781 -0.366636 0.777840 12 1 0 -1.941346 1.311262 0.275362 13 16 0 -0.000603 0.000163 -0.006841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7405211 5.6998898 3.0323273 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.0326664818 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639246403 A.U. after 10 cycles Convg = 0.6851D-08 -V/T = 2.0050 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 -0.002021863 0.003755679 -0.001082197 2 1 0.000527564 -0.000999548 -0.001092100 3 1 -0.000197891 -0.001097782 0.001358388 4 1 0.001115679 -0.000672361 0.001288496 5 6 0.004217050 -0.002091083 0.001152445 6 1 -0.000697645 0.001436887 -0.000221328 7 1 -0.001342071 0.000093228 0.001222823 8 1 -0.001045519 -0.000021847 -0.001313890 9 6 -0.003584661 -0.002860521 0.002391710 10 1 0.000785727 0.001082107 0.001104998 11 1 0.000340167 0.000964260 -0.001443476 12 1 0.001403353 -0.000074255 -0.000898066 13 16 0.000500110 0.000485236 -0.002467802 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217050 RMS 0.001623060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001583413 RMS 0.000869795 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.01D-03 DEPred=-7.26D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.0817D-01 Trust test= 1.39D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02210 0.02355 0.02355 0.02355 0.08229 Eigenvalues --- 0.08345 0.08367 0.08837 0.08931 0.08948 Eigenvalues --- 0.10942 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16287 0.24899 Eigenvalues --- 0.24995 0.27867 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37265 Eigenvalues --- 0.39428 0.42649 0.42656 RFO step: Lambda=-1.33373030D-04 EMin= 2.21043386D-02 Quartic linear search produced a step of 0.47777. Iteration 1 RMS(Cart)= 0.00881291 RMS(Int)= 0.00015277 Iteration 2 RMS(Cart)= 0.00013631 RMS(Int)= 0.00010418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06110 -0.00141 -0.00398 -0.00090 -0.00488 2.05622 R2 2.06684 -0.00152 -0.00267 -0.00226 -0.00492 2.06191 R3 2.06602 -0.00150 -0.00277 -0.00211 -0.00487 2.06115 R4 3.44349 0.00115 0.01742 -0.00113 0.01629 3.45978 R5 2.06900 -0.00158 -0.00205 -0.00296 -0.00501 2.06400 R6 2.06250 -0.00145 -0.00372 -0.00123 -0.00495 2.05754 R7 2.06298 -0.00142 -0.00353 -0.00124 -0.00477 2.05821 R8 3.44185 0.00113 0.01719 -0.00107 0.01612 3.45797 R9 2.06102 -0.00143 -0.00395 -0.00099 -0.00494 2.05608 R10 2.06404 -0.00145 -0.00328 -0.00155 -0.00483 2.05920 R11 2.06828 -0.00157 -0.00217 -0.00281 -0.00499 2.06330 R12 3.44660 0.00129 0.01765 -0.00076 0.01689 3.46348 A1 1.95369 0.00034 0.00788 -0.00306 0.00467 1.95836 A2 1.95647 0.00046 0.00772 -0.00284 0.00469 1.96117 A3 1.93458 -0.00103 -0.01266 0.00066 -0.01217 1.92241 A4 1.89213 0.00115 0.00737 0.00741 0.01473 1.90687 A5 1.85412 -0.00020 -0.00562 0.00187 -0.00384 1.85027 A6 1.86786 -0.00076 -0.00515 -0.00371 -0.00898 1.85889 A7 1.91912 0.00076 0.00738 0.00252 0.00984 1.92896 A8 1.91179 0.00077 0.00730 0.00384 0.01109 1.92289 A9 1.83155 0.00013 -0.00340 0.00323 -0.00022 1.83133 A10 1.97040 0.00039 0.00809 -0.00496 0.00285 1.97325 A11 1.91607 -0.00133 -0.01072 -0.00416 -0.01505 1.90103 A12 1.90977 -0.00074 -0.00912 0.00014 -0.00914 1.90062 A13 1.97047 0.00036 0.00813 -0.00513 0.00273 1.97320 A14 1.93704 0.00052 0.00743 -0.00031 0.00702 1.94406 A15 1.92504 -0.00142 -0.01280 -0.00331 -0.01629 1.90875 A16 1.89799 0.00093 0.00741 0.00602 0.01340 1.91139 A17 1.89328 -0.00062 -0.00693 -0.00070 -0.00779 1.88549 A18 1.83452 0.00021 -0.00371 0.00417 0.00040 1.83492 A19 2.08654 0.00032 0.00158 0.00008 0.00149 2.08804 A20 2.10015 -0.00028 -0.00135 -0.00044 -0.00195 2.09820 A21 2.09631 -0.00005 -0.00030 -0.00010 -0.00056 2.09574 D1 -1.55494 0.00014 0.00315 0.01095 0.01412 -1.54081 D2 1.56595 -0.00033 -0.00313 -0.01476 -0.01788 1.54807 D3 0.57118 -0.00017 0.00162 0.00879 0.01045 0.58164 D4 -2.59112 -0.00065 -0.00466 -0.01693 -0.02155 -2.61266 D5 2.58996 0.00069 0.00490 0.01644 0.02128 2.61125 D6 -0.57234 0.00021 -0.00138 -0.00927 -0.01072 -0.58306 D7 3.06828 -0.00010 -0.00217 -0.00980 -0.01199 3.05629 D8 -0.05265 0.00037 0.00410 0.01586 0.01998 -0.03267 D9 -1.15323 0.00020 -0.00079 -0.00712 -0.00801 -1.16124 D10 2.00903 0.00068 0.00548 0.01854 0.02396 2.03299 D11 1.01826 -0.00071 -0.00437 -0.01607 -0.02037 0.99789 D12 -2.10267 -0.00023 0.00191 0.00959 0.01161 -2.09106 D13 1.83798 0.00057 0.00492 0.01816 0.02299 1.86096 D14 -1.32444 0.00010 -0.00139 -0.00770 -0.00913 -1.33358 D15 -2.27881 -0.00032 0.00170 0.00911 0.01088 -2.26793 D16 0.84196 -0.00079 -0.00461 -0.01675 -0.02124 0.82072 D17 -0.25106 0.00058 0.00510 0.01783 0.02288 -0.22818 D18 2.86971 0.00011 -0.00121 -0.00803 -0.00924 2.86046 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.032751 0.001800 NO RMS Displacement 0.008809 0.001200 NO Predicted change in Energy=-1.721124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320065 2.052837 0.019342 2 1 0 -1.493586 2.355169 1.050101 3 1 0 -0.709055 2.774690 -0.524840 4 1 0 -2.249595 1.884823 -0.525999 5 6 0 1.432995 0.492828 -0.007007 6 1 0 1.725380 -0.558068 0.048462 7 1 0 1.791449 0.940399 -0.932581 8 1 0 1.770036 1.023912 0.882159 9 6 0 -1.297864 -1.123223 -0.010700 10 1 0 -1.253931 -1.572679 -1.000586 11 1 0 -0.857271 -1.751321 0.763109 12 1 0 -2.322994 -0.868794 0.265902 13 16 0 -0.396659 0.472614 -0.027362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088107 0.000000 3 H 1.091118 1.808846 0.000000 4 H 1.090712 1.810211 1.779081 0.000000 5 C 3.164438 3.626386 3.172290 3.970955 0.000000 6 H 4.011535 4.455556 4.166824 4.700867 1.092222 7 H 3.438779 4.089506 3.127842 4.169807 1.088805 8 H 3.369253 3.528694 3.345259 4.345286 1.089157 9 C 3.176280 3.641815 3.975520 3.196822 3.173204 10 H 3.766828 4.437425 4.407135 3.629174 3.531726 11 H 3.903714 4.165396 4.708031 4.101452 3.297666 12 H 3.098804 3.420061 4.062640 2.866165 4.004491 13 S 1.830838 2.430677 2.375843 2.382509 1.829879 6 7 8 9 10 6 H 0.000000 7 H 1.792266 0.000000 8 H 1.788772 1.816787 0.000000 9 C 3.076183 3.827826 3.849596 0.000000 10 H 3.317564 3.948991 4.408105 1.088033 0.000000 11 H 2.933369 4.139618 3.823458 1.089683 1.816556 12 H 4.066099 4.651686 4.551373 1.091850 1.800651 13 S 2.360318 2.413724 2.413654 1.832796 2.421839 11 12 13 11 H 0.000000 12 H 1.781688 0.000000 13 S 2.404765 2.365617 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.090648 1.469938 0.015539 2 1 0 1.305020 1.754145 1.043765 3 1 0 1.992093 1.188394 -0.530967 4 1 0 0.568700 2.255671 -0.532043 5 6 0 0.737125 -1.674683 0.008726 6 1 0 -0.114248 -2.355957 0.071800 7 1 0 1.285482 -1.833862 -0.918346 8 1 0 1.361769 -1.770986 0.895749 9 6 0 -1.821592 0.202063 0.005423 10 1 0 -2.221982 -0.020512 -0.981473 11 1 0 -2.222811 -0.445359 0.784703 12 1 0 -1.989015 1.246318 0.276784 13 16 0 -0.000131 -0.000110 -0.018006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7008511 5.6683029 3.0121453 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.5881392124 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.639492969 A.U. after 10 cycles Convg = 0.8463D-08 -V/T = 2.0049 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 0.000508514 -0.000688996 0.001294378 2 1 -0.000278140 0.000447719 0.000065493 3 1 0.000109621 -0.000009971 0.000263978 4 1 -0.000062654 -0.000192376 0.000233014 5 6 -0.000748481 -0.000693956 0.002014520 6 1 0.000044202 0.000176602 -0.000128946 7 1 -0.000075086 0.000282644 -0.000009524 8 1 0.000397790 0.000150704 -0.000089310 9 6 -0.000093113 0.000897594 0.002510294 10 1 0.000213567 -0.000084673 -0.000112727 11 1 -0.000030834 -0.000369636 -0.000186527 12 1 0.000041818 -0.000152474 -0.000270627 13 16 -0.000027205 0.000236820 -0.005584019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584019 RMS 0.001097577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000749127 RMS 0.000395685 Search for a local minimum. Step number 5 out of a maximum of 61 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 2 3 4 5 DE= -2.47D-04 DEPred=-1.72D-04 R= 1.43D+00 SS= 1.41D+00 RLast= 8.84D-02 DXNew= 1.4270D+00 2.6529D-01 Trust test= 1.43D+00 RLast= 8.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00862 0.02354 0.02355 0.02356 0.08251 Eigenvalues --- 0.08485 0.08488 0.08841 0.08966 0.08981 Eigenvalues --- 0.14103 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16092 0.19466 0.24923 Eigenvalues --- 0.24969 0.28105 0.37120 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37236 Eigenvalues --- 0.42443 0.42653 0.43153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.21019550D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62739 -0.62739 Iteration 1 RMS(Cart)= 0.02221292 RMS(Int)= 0.00072885 Iteration 2 RMS(Cart)= 0.00092946 RMS(Int)= 0.00041246 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05622 0.00023 -0.00306 -0.00277 -0.00583 2.05039 R2 2.06191 -0.00008 -0.00309 -0.00334 -0.00643 2.05548 R3 2.06115 -0.00003 -0.00306 -0.00320 -0.00625 2.05489 R4 3.45978 -0.00048 0.01022 0.01350 0.02372 3.48350 R5 2.06400 -0.00016 -0.00314 -0.00342 -0.00656 2.05744 R6 2.05754 0.00010 -0.00311 -0.00319 -0.00630 2.05125 R7 2.05821 0.00013 -0.00299 -0.00292 -0.00591 2.05230 R8 3.45797 -0.00036 0.01012 0.01372 0.02383 3.48180 R9 2.05608 0.00015 -0.00310 -0.00311 -0.00620 2.04988 R10 2.05920 0.00007 -0.00303 -0.00304 -0.00607 2.05313 R11 2.06330 -0.00014 -0.00313 -0.00339 -0.00652 2.05678 R12 3.46348 -0.00030 0.01060 0.01443 0.02503 3.48851 A1 1.95836 -0.00029 0.00293 0.00305 0.00586 1.96422 A2 1.96117 -0.00026 0.00295 0.00281 0.00554 1.96671 A3 1.92241 0.00073 -0.00763 -0.00456 -0.01234 1.91007 A4 1.90687 0.00025 0.00924 0.01196 0.02116 1.92802 A5 1.85027 -0.00012 -0.00241 -0.00547 -0.00795 1.84232 A6 1.85889 -0.00029 -0.00563 -0.00888 -0.01463 1.84425 A7 1.92896 0.00003 0.00617 0.00744 0.01356 1.94252 A8 1.92289 -0.00009 0.00696 0.00839 0.01533 1.93822 A9 1.83133 0.00016 -0.00014 -0.00007 -0.00024 1.83109 A10 1.97325 -0.00029 0.00179 0.00144 0.00287 1.97612 A11 1.90103 -0.00036 -0.00944 -0.01515 -0.02479 1.87623 A12 1.90062 0.00059 -0.00574 -0.00270 -0.00862 1.89200 A13 1.97320 -0.00028 0.00171 0.00135 0.00270 1.97590 A14 1.94406 -0.00007 0.00441 0.00523 0.00955 1.95360 A15 1.90875 -0.00035 -0.01022 -0.01676 -0.02719 1.88156 A16 1.91139 -0.00003 0.00840 0.01034 0.01872 1.93010 A17 1.88549 0.00052 -0.00489 -0.00164 -0.00671 1.87878 A18 1.83492 0.00027 0.00025 0.00104 0.00124 1.83616 A19 2.08804 0.00006 0.00094 0.00064 -0.00007 2.08797 A20 2.09820 -0.00007 -0.00122 -0.00284 -0.00566 2.09254 A21 2.09574 -0.00003 -0.00035 -0.00157 -0.00354 2.09220 D1 -1.54081 0.00051 0.00886 0.04001 0.04891 -1.49191 D2 1.54807 -0.00056 -0.01122 -0.04244 -0.05360 1.49447 D3 0.58164 0.00049 0.00656 0.03780 0.04438 0.62602 D4 -2.61266 -0.00057 -0.01352 -0.04465 -0.05813 -2.67079 D5 2.61125 0.00059 0.01335 0.04474 0.05801 2.66926 D6 -0.58306 -0.00048 -0.00672 -0.03771 -0.04449 -0.62755 D7 3.05629 -0.00036 -0.00753 -0.03340 -0.04101 3.01528 D8 -0.03267 0.00070 0.01253 0.04897 0.06154 0.02887 D9 -1.16124 -0.00042 -0.00503 -0.03217 -0.03738 -1.19862 D10 2.03299 0.00065 0.01503 0.05020 0.06517 2.09816 D11 0.99789 -0.00063 -0.01278 -0.04181 -0.05451 0.94338 D12 -2.09106 0.00044 0.00728 0.04056 0.04804 -2.04302 D13 1.86096 0.00064 0.01442 0.04942 0.06361 1.92457 D14 -1.33358 -0.00043 -0.00573 -0.03332 -0.03904 -1.37262 D15 -2.26793 0.00040 0.00682 0.03961 0.04645 -2.22147 D16 0.82072 -0.00067 -0.01333 -0.04313 -0.05620 0.76452 D17 -0.22818 0.00075 0.01435 0.05127 0.06547 -0.16272 D18 2.86046 -0.00032 -0.00580 -0.03148 -0.03718 2.82328 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.105033 0.001800 NO RMS Displacement 0.022201 0.001200 NO Predicted change in Energy=-2.418085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324231 2.063199 0.014148 2 1 0 -1.477149 2.329070 1.054917 3 1 0 -0.713657 2.790280 -0.516585 4 1 0 -2.257784 1.891156 -0.516252 5 6 0 1.444693 0.487135 -0.007953 6 1 0 1.730687 -0.561891 0.048008 7 1 0 1.805251 0.945796 -0.923310 8 1 0 1.747399 1.022306 0.887266 9 6 0 -1.307669 -1.130118 -0.006467 10 1 0 -1.253167 -1.589755 -0.987510 11 1 0 -0.850684 -1.731798 0.774280 12 1 0 -2.328628 -0.865596 0.262401 13 16 0 -0.396220 0.473403 -0.082943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085022 0.000000 3 H 1.087714 1.807001 0.000000 4 H 1.087402 1.808240 1.786827 0.000000 5 C 3.186127 3.613804 3.197133 3.992239 0.000000 6 H 4.027998 4.434155 4.186960 4.716325 1.088751 7 H 3.452691 4.074430 3.148404 4.191378 1.085473 8 H 3.358676 3.483310 3.339660 4.332003 1.086028 9 C 3.193427 3.622325 3.997823 3.207911 3.192335 10 H 3.788462 4.424802 4.438192 3.653502 3.542803 11 H 3.899237 4.118478 4.704709 4.095265 3.286990 12 H 3.106169 3.399851 4.071900 2.865484 4.017576 13 S 1.843389 2.430357 2.378388 2.379748 1.842490 6 7 8 9 10 6 H 0.000000 7 H 1.795032 0.000000 8 H 1.792851 1.813115 0.000000 9 C 3.091514 3.852310 3.842542 0.000000 10 H 3.321474 3.973294 4.397846 1.084750 0.000000 11 H 2.925684 4.135856 3.787860 1.086472 1.812753 12 H 4.076301 4.666476 4.535264 1.088401 1.800916 13 S 2.369117 2.403299 2.416134 1.846041 2.410233 11 12 13 11 H 0.000000 12 H 1.787916 0.000000 13 S 2.409207 2.376211 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.885104 1.614721 0.032884 2 1 0 1.035793 1.888470 1.071935 3 1 0 1.822014 1.463285 -0.498519 4 1 0 0.255703 2.323179 -0.500395 5 6 0 0.961438 -1.570488 0.028065 6 1 0 0.209936 -2.355884 0.089513 7 1 0 1.538861 -1.648102 -0.887801 8 1 0 1.577491 -1.549203 0.922203 9 6 0 -1.842967 -0.045264 0.025676 10 1 0 -2.210334 -0.334204 -0.953220 11 1 0 -2.121832 -0.742693 0.810690 12 1 0 -2.142019 0.967449 0.289491 13 16 0 0.000809 -0.000382 -0.053978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6424684 5.6231570 2.9863119 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.9415539998 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066078. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640142399 A.U. after 12 cycles Convg = 0.2951D-08 -V/T = 2.0049 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 0.004089587 -0.006907820 0.006155009 2 1 -0.001414975 0.002512350 0.001569812 3 1 0.000579220 0.001347860 -0.001198214 4 1 -0.001513222 0.000356049 -0.001198391 5 6 -0.007565551 0.001239177 0.004813654 6 1 0.001040726 -0.001490951 -0.000042565 7 1 0.001342940 0.000571697 -0.001611661 8 1 0.002453460 0.000270362 0.001593755 9 6 0.004670560 0.005990845 0.004336615 10 1 -0.000373767 -0.001418305 -0.001669929 11 1 -0.000701212 -0.002204308 0.001560892 12 1 -0.001792658 -0.000347779 0.000542161 13 16 -0.000815107 0.000080823 -0.014851139 ------------------------------------------------------------------- Cartesian Forces: Max 0.014851139 RMS 0.003697719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003665363 RMS 0.001646165 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -6.49D-04 DEPred=-2.42D-04 R= 2.69D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.4270D+00 6.9940D-01 Trust test= 2.69D+00 RLast= 2.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.18668 0.00316 0.02354 0.02355 0.02359 Eigenvalues --- 0.08479 0.08631 0.08676 0.08938 0.09005 Eigenvalues --- 0.09032 0.15049 0.15800 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16167 0.24499 Eigenvalues --- 0.24729 0.26586 0.30902 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37457 0.42637 0.42653 RFO step: Lambda=-1.87372198D-01 EMin=-1.86678189D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.84D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.05D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05639164 RMS(Int)= 0.00537859 Iteration 2 RMS(Cart)= 0.00493809 RMS(Int)= 0.00329467 Iteration 3 RMS(Cart)= 0.00001674 RMS(Int)= 0.00329464 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00329464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05039 0.00233 0.00000 0.08611 0.08611 2.13650 R2 2.05548 0.00180 0.00000 0.07628 0.07628 2.13177 R3 2.05489 0.00183 0.00000 0.07662 0.07662 2.13151 R4 3.48350 -0.00292 0.00000 -0.14333 -0.14333 3.34017 R5 2.05744 0.00170 0.00000 0.07578 0.07578 2.13322 R6 2.05125 0.00205 0.00000 0.08054 0.08054 2.13179 R7 2.05230 0.00213 0.00000 0.08125 0.08125 2.13355 R8 3.48180 -0.00253 0.00000 -0.13414 -0.13414 3.34766 R9 2.04988 0.00210 0.00000 0.08119 0.08119 2.13107 R10 2.05313 0.00205 0.00000 0.08036 0.08036 2.13350 R11 2.05678 0.00173 0.00000 0.07598 0.07598 2.13276 R12 3.48851 -0.00245 0.00000 -0.13804 -0.13804 3.35048 A1 1.96422 -0.00116 0.00000 -0.05537 -0.05919 1.90503 A2 1.96671 -0.00121 0.00000 -0.06054 -0.06819 1.89851 A3 1.91007 0.00367 0.00000 0.18295 0.17662 2.08669 A4 1.92802 -0.00092 0.00000 -0.09605 -0.09615 1.83187 A5 1.84232 -0.00024 0.00000 0.00279 0.00031 1.84263 A6 1.84425 0.00013 0.00000 0.04342 0.03836 1.88261 A7 1.94252 -0.00088 0.00000 -0.07312 -0.07327 1.86924 A8 1.93822 -0.00136 0.00000 -0.08886 -0.08977 1.84845 A9 1.83109 0.00025 0.00000 0.00712 0.00654 1.83763 A10 1.97612 -0.00109 0.00000 -0.04998 -0.05904 1.91708 A11 1.87623 0.00051 0.00000 0.07988 0.07392 1.95015 A12 1.89200 0.00289 0.00000 0.14385 0.13784 2.02985 A13 1.97590 -0.00106 0.00000 -0.04862 -0.05697 1.91894 A14 1.95360 -0.00083 0.00000 -0.05739 -0.05824 1.89537 A15 1.88156 0.00065 0.00000 0.08750 0.08186 1.96342 A16 1.93010 -0.00151 0.00000 -0.10345 -0.10408 1.82602 A17 1.87878 0.00253 0.00000 0.12659 0.12120 1.99998 A18 1.83616 0.00058 0.00000 0.01552 0.01476 1.85092 A19 2.08797 -0.00050 0.00000 -0.02631 -0.02895 2.05902 A20 2.09254 0.00021 0.00000 0.01176 0.00836 2.10090 A21 2.09220 -0.00011 0.00000 -0.00480 -0.00784 2.08436 D1 -1.49191 0.00152 0.00000 0.07875 0.07993 -1.41198 D2 1.49447 -0.00140 0.00000 -0.06398 -0.06251 1.43196 D3 0.62602 0.00198 0.00000 0.11343 0.11466 0.74068 D4 -2.67079 -0.00094 0.00000 -0.02929 -0.02778 -2.69857 D5 2.66926 0.00089 0.00000 0.02555 0.02271 2.69197 D6 -0.62755 -0.00203 0.00000 -0.11717 -0.11973 -0.74728 D7 3.01528 -0.00109 0.00000 -0.05938 -0.05826 2.95702 D8 0.02887 0.00180 0.00000 0.08182 0.08131 0.11018 D9 -1.19862 -0.00173 0.00000 -0.10203 -0.10434 -1.30296 D10 2.09816 0.00116 0.00000 0.03918 0.03523 2.13339 D11 0.94338 -0.00104 0.00000 -0.02990 -0.02625 0.91713 D12 -2.04302 0.00185 0.00000 0.11131 0.11332 -1.92971 D13 1.92457 0.00130 0.00000 0.04983 0.04786 1.97243 D14 -1.37262 -0.00166 0.00000 -0.09517 -0.09849 -1.47111 D15 -2.22147 0.00188 0.00000 0.11610 0.11952 -2.10196 D16 0.76452 -0.00109 0.00000 -0.02889 -0.02683 0.73769 D17 -0.16272 0.00164 0.00000 0.06503 0.06562 -0.09710 D18 2.82328 -0.00132 0.00000 -0.07996 -0.08073 2.74255 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.155788 0.001800 NO RMS Displacement 0.055887 0.001200 NO Predicted change in Energy=-4.017520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290153 1.989938 0.041397 2 1 0 -1.507752 2.381604 1.079414 3 1 0 -0.696889 2.761803 -0.528543 4 1 0 -2.262576 1.895608 -0.522303 5 6 0 1.362253 0.519555 -0.009532 6 1 0 1.685871 -0.561030 0.034185 7 1 0 1.842368 0.972854 -0.924194 8 1 0 1.777412 1.004843 0.921508 9 6 0 -1.246537 -1.081047 -0.021543 10 1 0 -1.275981 -1.638313 -1.001508 11 1 0 -0.861340 -1.758500 0.795350 12 1 0 -2.304775 -0.837283 0.285815 13 16 0 -0.403060 0.473157 -0.150044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130589 0.000000 3 H 1.128082 1.840537 0.000000 4 H 1.127946 1.836151 1.789331 0.000000 5 C 3.033130 3.590259 3.088222 3.910989 0.000000 6 H 3.919721 4.466635 4.127400 4.683480 1.128851 7 H 3.432130 4.149979 3.131247 4.226530 1.128095 8 H 3.339904 3.565488 3.363290 4.381729 1.129025 9 C 3.071939 3.642841 3.914927 3.184897 3.060695 10 H 3.775189 4.532514 4.463189 3.700216 3.549745 11 H 3.847481 4.199882 4.713054 4.129428 3.283555 12 H 3.013698 3.409734 4.025158 2.850181 3.921140 13 S 1.767542 2.524694 2.338268 2.370599 1.771504 6 7 8 9 10 6 H 0.000000 7 H 1.815429 0.000000 8 H 1.802132 1.847122 0.000000 9 C 2.978681 3.817673 3.792696 0.000000 10 H 3.317494 4.067957 4.472970 1.127716 0.000000 11 H 2.915749 4.210364 3.822955 1.128997 1.847991 12 H 4.008103 4.683964 4.523470 1.128609 1.832284 13 S 2.338187 2.427129 2.487040 1.772996 2.438296 11 12 13 11 H 0.000000 12 H 1.786553 0.000000 13 S 2.466594 2.350265 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.113970 1.363555 0.065756 2 1 0 1.417019 1.714691 1.096822 3 1 0 2.037469 1.068288 -0.510904 4 1 0 0.682440 2.236850 -0.502927 5 6 0 0.653549 -1.634396 0.052462 6 1 0 -0.247366 -2.311866 0.113211 7 1 0 1.235346 -1.937667 -0.865218 8 1 0 1.262571 -1.845515 0.979402 9 6 0 -1.752041 0.257941 0.045520 10 1 0 -2.295415 0.081788 -0.926826 11 1 0 -2.245227 -0.329178 0.874190 12 1 0 -1.886883 1.338376 0.342565 13 16 0 -0.003301 0.003852 -0.098921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9820964 5.8525895 3.1673153 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1329041157 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.629911108 A.U. after 13 cycles Convg = 0.3046D-08 -V/T = 2.0055 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 -0.025943887 0.042597988 0.001914048 2 1 0.009048990 -0.015333475 -0.017525979 3 1 -0.008332984 -0.015187530 0.011244090 4 1 0.018187098 -0.002074442 0.010541958 5 6 0.048597974 -0.009436865 0.010584241 6 1 -0.007209014 0.018697547 -0.002084401 7 1 -0.015057385 -0.006820596 0.016406226 8 1 -0.015153468 -0.006995152 -0.016189353 9 6 -0.029819890 -0.038857689 0.017978390 10 1 0.004612247 0.015900120 0.017194125 11 1 -0.001816064 0.016675011 -0.015090783 12 1 0.018637171 -0.002378848 -0.007757731 13 16 0.004249212 0.003213932 -0.027214830 ------------------------------------------------------------------- Cartesian Forces: Max 0.048597974 RMS 0.018273878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023148180 RMS 0.010455019 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.80309. Iteration 1 RMS(Cart)= 0.04381159 RMS(Int)= 0.00289817 Iteration 2 RMS(Cart)= 0.00322405 RMS(Int)= 0.00050906 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00050906 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13650 -0.02315 -0.06915 0.00000 -0.06915 2.06735 R2 2.13177 -0.02045 -0.06126 0.00000 -0.06126 2.07050 R3 2.13151 -0.02077 -0.06153 0.00000 -0.06153 2.06998 R4 3.34017 0.01278 0.11511 0.00000 0.11511 3.45528 R5 2.13322 -0.02005 -0.06086 0.00000 -0.06086 2.07236 R6 2.13179 -0.02245 -0.06468 0.00000 -0.06468 2.06711 R7 2.13355 -0.02193 -0.06525 0.00000 -0.06525 2.06830 R8 3.34766 0.01171 0.10773 0.00000 0.10773 3.45539 R9 2.13107 -0.02292 -0.06521 0.00000 -0.06521 2.06587 R10 2.13350 -0.02154 -0.06454 0.00000 -0.06454 2.06896 R11 2.13276 -0.02010 -0.06102 0.00000 -0.06102 2.07174 R12 3.35048 0.01248 0.11085 0.00000 0.11085 3.46133 A1 1.90503 0.00543 0.04753 0.00000 0.04818 1.95321 A2 1.89851 0.00689 0.05476 0.00000 0.05599 1.95450 A3 2.08669 -0.01335 -0.14184 0.00000 -0.14095 1.94574 A4 1.83187 0.00407 0.07722 0.00000 0.07731 1.90919 A5 1.84263 0.00037 -0.00025 0.00000 0.00013 1.84276 A6 1.88261 -0.00154 -0.03081 0.00000 -0.03012 1.85249 A7 1.86924 0.00370 0.05884 0.00000 0.05893 1.92818 A8 1.84845 0.00530 0.07209 0.00000 0.07229 1.92074 A9 1.83763 0.00126 -0.00525 0.00000 -0.00512 1.83251 A10 1.91708 0.00723 0.04741 0.00000 0.04885 1.96593 A11 1.95015 -0.00652 -0.05937 0.00000 -0.05857 1.89159 A12 2.02985 -0.00947 -0.11070 0.00000 -0.10987 1.91997 A13 1.91894 0.00689 0.04575 0.00000 0.04707 1.96601 A14 1.89537 0.00350 0.04677 0.00000 0.04696 1.94232 A15 1.96342 -0.00817 -0.06574 0.00000 -0.06498 1.89845 A16 1.82602 0.00557 0.08359 0.00000 0.08373 1.90975 A17 1.99998 -0.00717 -0.09733 0.00000 -0.09659 1.90339 A18 1.85092 0.00075 -0.01185 0.00000 -0.01170 1.83922 A19 2.05902 0.00276 0.02325 0.00000 0.02369 2.08271 A20 2.10090 -0.00305 -0.00672 0.00000 -0.00620 2.09470 A21 2.08436 -0.00133 0.00630 0.00000 0.00678 2.09114 D1 -1.41198 0.00286 -0.06419 0.00000 -0.06441 -1.47639 D2 1.43196 -0.00336 0.05020 0.00000 0.04995 1.48191 D3 0.74068 0.00106 -0.09208 0.00000 -0.09229 0.64839 D4 -2.69857 -0.00515 0.02231 0.00000 0.02207 -2.67650 D5 2.69197 0.00519 -0.01824 0.00000 -0.01776 2.67420 D6 -0.74728 -0.00103 0.09616 0.00000 0.09660 -0.65069 D7 2.95702 -0.00257 0.04679 0.00000 0.04662 3.00364 D8 0.11018 0.00390 -0.06530 0.00000 -0.06522 0.04497 D9 -1.30296 -0.00071 0.08380 0.00000 0.08421 -1.21875 D10 2.13339 0.00576 -0.02829 0.00000 -0.02762 2.10576 D11 0.91713 -0.00478 0.02108 0.00000 0.02046 0.93759 D12 -1.92971 0.00169 -0.09100 0.00000 -0.09137 -2.02108 D13 1.97243 0.00462 -0.03843 0.00000 -0.03809 1.93434 D14 -1.47111 -0.00101 0.07910 0.00000 0.07967 -1.39144 D15 -2.10196 0.00092 -0.09598 0.00000 -0.09657 -2.19853 D16 0.73769 -0.00470 0.02155 0.00000 0.02119 0.75888 D17 -0.09710 0.00440 -0.05270 0.00000 -0.05280 -0.14989 D18 2.74255 -0.00122 0.06483 0.00000 0.06496 2.80751 Item Value Threshold Converged? Maximum Force 0.023148 0.000450 NO RMS Force 0.010455 0.000300 NO Maximum Displacement 0.125422 0.001800 NO RMS Displacement 0.044671 0.001200 NO Predicted change in Energy=-4.974724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317536 2.049096 0.019434 2 1 0 -1.483807 2.340258 1.060780 3 1 0 -0.709792 2.784919 -0.518794 4 1 0 -2.259125 1.892306 -0.517871 5 6 0 1.428624 0.493462 -0.008299 6 1 0 1.721862 -0.561888 0.045394 7 1 0 1.813122 0.951328 -0.924302 8 1 0 1.754070 1.019747 0.894490 9 6 0 -1.295912 -1.120731 -0.009204 10 1 0 -1.257876 -1.600247 -0.990900 11 1 0 -0.852744 -1.738097 0.778926 12 1 0 -2.324397 -0.860119 0.266867 13 16 0 -0.397646 0.473152 -0.096522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093995 0.000000 3 H 1.095663 1.814354 0.000000 4 H 1.095386 1.814916 1.788069 0.000000 5 C 3.156289 3.610518 3.175563 3.976924 0.000000 6 H 4.006975 4.441821 4.175208 4.710477 1.096647 7 H 3.449167 4.091384 3.145089 4.199265 1.093865 8 H 3.355599 3.500750 3.344222 4.343024 1.094495 9 C 3.170031 3.627481 3.982126 3.203891 3.166815 10 H 3.787088 4.448372 4.444430 3.663903 3.544913 11 H 3.890461 4.136504 4.707673 4.103586 3.286977 12 H 3.088450 3.402838 4.063313 2.862851 3.999133 13 S 1.828454 2.450547 2.370657 2.378369 1.828512 6 7 8 9 10 6 H 0.000000 7 H 1.799573 0.000000 8 H 1.795430 1.821036 0.000000 9 C 3.069568 3.846678 3.834150 0.000000 10 H 3.321285 3.993244 4.414848 1.093210 0.000000 11 H 2.924061 4.152208 3.796648 1.094845 1.820829 12 H 4.063275 4.671112 4.534501 1.096319 1.807548 13 S 2.362998 2.408603 2.431204 1.831658 2.416379 11 12 13 11 H 0.000000 12 H 1.788523 0.000000 13 S 2.421393 2.371082 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.063290 1.484206 0.039269 2 1 0 1.265065 1.761629 1.078089 3 1 0 1.981113 1.226327 -0.500711 4 1 0 0.533735 2.276227 -0.501235 5 6 0 0.764326 -1.657886 0.033093 6 1 0 -0.079127 -2.356065 0.094468 7 1 0 1.335864 -1.827910 -0.883955 8 1 0 1.380976 -1.734238 0.934110 9 6 0 -1.821564 0.170195 0.029911 10 1 0 -2.247411 -0.066676 -0.948687 11 1 0 -2.201258 -0.481261 0.823714 12 1 0 -2.002546 1.217236 0.299849 13 16 0 -0.000170 0.000352 -0.063080 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7068670 5.6660336 3.0199545 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.5182754943 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066085. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.640811651 A.U. after 12 cycles Convg = 0.2285D-08 -V/T = 2.0050 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 -0.001377297 0.001993628 0.005661548 2 1 0.000624762 -0.000928601 -0.003069559 3 1 -0.001555074 -0.002206962 0.001445049 4 1 0.002788301 0.000151592 0.001376075 5 6 0.002678638 -0.000556850 0.005942952 6 1 -0.000637977 0.002950460 -0.000497781 7 1 -0.001846561 -0.001167707 0.002574466 8 1 -0.000950878 -0.001678347 -0.002479713 9 6 -0.001562627 -0.002274403 0.006752042 10 1 0.000388418 0.002091120 0.002727465 11 1 -0.001393610 0.001777880 -0.002177572 12 1 0.002689523 -0.000941422 -0.001131105 13 16 0.000154381 0.000789613 -0.017123865 ------------------------------------------------------------------- Cartesian Forces: Max 0.017123865 RMS 0.003649336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003355090 RMS 0.001745460 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02136 0.02350 0.02354 0.02356 0.05402 Eigenvalues --- 0.08367 0.08447 0.08553 0.08825 0.08933 Eigenvalues --- 0.08955 0.14819 0.15654 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16102 0.24472 Eigenvalues --- 0.24620 0.27103 0.34539 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.38943 0.42642 0.42657 RFO step: Lambda=-2.38077365D-02 EMin=-2.13570587D-02 Quartic linear search produced a step of -0.00189. Iteration 1 RMS(Cart)= 0.06735543 RMS(Int)= 0.02864386 Iteration 2 RMS(Cart)= 0.03004828 RMS(Int)= 0.00814451 Iteration 3 RMS(Cart)= 0.00065389 RMS(Int)= 0.00813335 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00813335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06735 -0.00327 -0.00003 -0.00201 -0.00204 2.06531 R2 2.07050 -0.00305 -0.00003 0.00048 0.00045 2.07095 R3 2.06998 -0.00309 -0.00003 -0.00020 -0.00023 2.06975 R4 3.45528 -0.00075 0.00005 0.02282 0.02287 3.47815 R5 2.07236 -0.00303 -0.00003 0.00438 0.00435 2.07671 R6 2.06711 -0.00330 -0.00003 -0.00533 -0.00536 2.06175 R7 2.06830 -0.00313 -0.00003 -0.00153 -0.00156 2.06673 R8 3.45539 -0.00049 0.00005 0.03036 0.03041 3.48580 R9 2.06587 -0.00336 -0.00003 -0.00674 -0.00677 2.05910 R10 2.06896 -0.00313 -0.00003 -0.00089 -0.00092 2.06804 R11 2.07174 -0.00303 -0.00003 0.00370 0.00367 2.07541 R12 3.46133 -0.00033 0.00005 0.03420 0.03425 3.49559 A1 1.95321 0.00017 0.00002 0.01457 0.01497 1.96818 A2 1.95450 0.00031 0.00002 0.01120 0.01129 1.96579 A3 1.94574 -0.00002 -0.00007 0.04374 0.04388 1.98962 A4 1.90919 0.00021 0.00004 0.00351 0.00224 1.91143 A5 1.84276 -0.00028 0.00000 -0.04966 -0.04991 1.79285 A6 1.85249 -0.00045 -0.00002 -0.02902 -0.02943 1.82306 A7 1.92818 0.00016 0.00003 0.00887 0.00802 1.93619 A8 1.92074 0.00003 0.00003 -0.00087 -0.00116 1.91958 A9 1.83251 0.00042 0.00000 -0.00388 -0.00438 1.82813 A10 1.96593 0.00041 0.00002 0.01789 0.01854 1.98448 A11 1.89159 -0.00123 -0.00003 -0.07100 -0.07101 1.82058 A12 1.91997 0.00019 -0.00005 0.04691 0.04701 1.96698 A13 1.96601 0.00042 0.00002 0.01852 0.01944 1.98545 A14 1.94232 0.00014 0.00002 0.01406 0.01338 1.95570 A15 1.89845 -0.00147 -0.00003 -0.08678 -0.08662 1.81182 A16 1.90975 -0.00001 0.00004 -0.00683 -0.00743 1.90233 A17 1.90339 0.00033 -0.00005 0.05354 0.05362 1.95700 A18 1.83922 0.00060 -0.00001 0.00725 0.00665 1.84588 A19 2.08271 0.00014 0.00001 -0.02058 -0.05410 2.02861 A20 2.09470 -0.00041 0.00000 -0.02636 -0.05915 2.03555 A21 2.09114 -0.00031 0.00000 -0.02714 -0.05985 2.03128 D1 -1.47639 0.00183 -0.00003 0.23495 0.23306 -1.24333 D2 1.48191 -0.00178 0.00002 -0.22723 -0.22508 1.25683 D3 0.64839 0.00185 -0.00004 0.24612 0.24334 0.89172 D4 -2.67650 -0.00177 0.00001 -0.21606 -0.21481 -2.89131 D5 2.67420 0.00175 -0.00001 0.21422 0.21284 2.88704 D6 -0.65069 -0.00186 0.00004 -0.24797 -0.24531 -0.89599 D7 3.00364 -0.00140 0.00002 -0.18776 -0.18592 2.81772 D8 0.04497 0.00222 -0.00003 0.27338 0.27102 0.31598 D9 -1.21875 -0.00159 0.00004 -0.21365 -0.21088 -1.42963 D10 2.10576 0.00203 -0.00001 0.24750 0.24605 2.35182 D11 0.93759 -0.00176 0.00001 -0.20807 -0.20637 0.73122 D12 -2.02108 0.00185 -0.00004 0.25307 0.25056 -1.77052 D13 1.93434 0.00197 -0.00002 0.24678 0.24473 2.17907 D14 -1.39144 -0.00161 0.00004 -0.21695 -0.21351 -1.60495 D15 -2.19853 0.00176 -0.00004 0.24833 0.24494 -1.95359 D16 0.75888 -0.00183 0.00001 -0.21540 -0.21330 0.54558 D17 -0.14989 0.00223 -0.00002 0.27039 0.26760 0.11770 D18 2.80751 -0.00136 0.00003 -0.19334 -0.19064 2.61687 Item Value Threshold Converged? Maximum Force 0.003355 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 0.479538 0.001800 NO RMS Displacement 0.088060 0.001200 NO Predicted change in Energy=-1.779851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311312 2.032561 0.019228 2 1 0 -1.420881 2.240715 1.086529 3 1 0 -0.716273 2.791072 -0.501916 4 1 0 -2.274659 1.911385 -0.487612 5 6 0 1.413747 0.494809 -0.009241 6 1 0 1.699302 -0.565246 0.040051 7 1 0 1.848673 0.975309 -0.886914 8 1 0 1.661239 0.992749 0.932519 9 6 0 -1.286107 -1.107553 0.000219 10 1 0 -1.252771 -1.639908 -0.949926 11 1 0 -0.833414 -1.658474 0.830385 12 1 0 -2.309728 -0.821556 0.276962 13 16 0 -0.398974 0.477328 -0.350283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092916 0.000000 3 H 1.095902 1.822779 0.000000 4 H 1.095266 1.820801 1.789587 0.000000 5 C 3.129128 3.504856 3.170574 3.979933 0.000000 6 H 3.976536 4.324821 4.170564 4.712165 1.098949 7 H 3.453169 4.023147 3.166096 4.247063 1.091032 8 H 3.278928 3.328754 3.308192 4.283918 1.093667 9 C 3.140272 3.522660 3.971917 3.213907 3.139565 10 H 3.798647 4.385732 4.485770 3.724201 3.542912 11 H 3.809213 3.951506 4.646204 4.069176 3.223559 12 H 3.034674 3.289825 4.024529 2.838093 3.959671 13 S 1.840557 2.493643 2.340317 2.365073 1.844607 6 7 8 9 10 6 H 0.000000 7 H 1.804131 0.000000 8 H 1.795911 1.829144 0.000000 9 C 3.034527 3.866803 3.737285 0.000000 10 H 3.293886 4.057374 4.354989 1.089628 0.000000 11 H 2.869569 4.132737 3.641800 1.094359 1.829129 12 H 4.024195 4.677139 4.414752 1.098262 1.814419 13 S 2.375308 2.363869 2.481072 1.849784 2.360345 11 12 13 11 H 0.000000 12 H 1.784996 0.000000 13 S 2.478783 2.394058 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.755630 1.641946 0.131180 2 1 0 0.861447 1.857800 1.197330 3 1 0 1.719269 1.584162 -0.387533 4 1 0 0.106435 2.359634 -0.381732 5 6 0 1.052446 -1.473063 0.123605 6 1 0 0.345995 -2.313171 0.176845 7 1 0 1.697221 -1.560793 -0.752135 8 1 0 1.600442 -1.385229 1.065991 9 6 0 -1.805964 -0.174475 0.118486 10 1 0 -2.221590 -0.512420 -0.830376 11 1 0 -2.000839 -0.855476 0.952682 12 1 0 -2.157275 0.830588 0.387946 13 16 0 0.002264 0.001778 -0.229290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6582875 5.6283943 3.0782238 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.1544719284 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066071. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.655362764 A.U. after 12 cycles Convg = 0.7930D-08 -V/T = 2.0051 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 0.004859687 -0.005458743 0.007542572 2 1 0.000493667 -0.000288651 -0.002211889 3 1 -0.002817161 -0.000072179 0.003030294 4 1 0.002211916 0.000630201 0.002097196 5 6 -0.006617570 -0.004975297 0.011206242 6 1 0.000092875 0.004670496 -0.001580825 7 1 0.001275228 0.000114536 0.002815220 8 1 -0.001022115 -0.000273425 -0.002380366 9 6 -0.000206043 0.008539479 0.014261128 10 1 -0.000890393 -0.001940426 0.002658490 11 1 0.000353043 0.001447487 -0.002799416 12 1 0.003119623 -0.002269149 -0.003151457 13 16 -0.000852758 -0.000124328 -0.031487190 ------------------------------------------------------------------- Cartesian Forces: Max 0.031487190 RMS 0.006587010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005930265 RMS 0.003561795 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.46D-02 DEPred=-1.78D-02 R= 8.18D-01 SS= 1.41D+00 RLast= 9.95D-01 DXNew= 1.4270D+00 2.9853D+00 Trust test= 8.18D-01 RLast= 9.95D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01234 0.02347 0.02354 0.02358 0.04692 Eigenvalues --- 0.08152 0.08210 0.08379 0.08982 0.09105 Eigenvalues --- 0.09174 0.14237 0.15664 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16080 0.21072 Eigenvalues --- 0.21132 0.26968 0.34816 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.39158 0.42642 0.42657 RFO step: Lambda=-2.85601906D-02 EMin=-1.23360507D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11727635 RMS(Int)= 0.03253634 Iteration 2 RMS(Cart)= 0.04633635 RMS(Int)= 0.01110578 Iteration 3 RMS(Cart)= 0.00118787 RMS(Int)= 0.01108110 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.01108110 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.01108110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06531 -0.00227 0.00000 -0.00165 -0.00165 2.06367 R2 2.07095 -0.00302 0.00000 -0.01422 -0.01422 2.05673 R3 2.06975 -0.00298 0.00000 -0.01353 -0.01353 2.05622 R4 3.47815 -0.00464 0.00000 -0.06954 -0.06954 3.40861 R5 2.07671 -0.00455 0.00000 -0.02569 -0.02569 2.05103 R6 2.06175 -0.00171 0.00000 -0.00259 -0.00259 2.05917 R7 2.06673 -0.00240 0.00000 -0.00500 -0.00500 2.06173 R8 3.48580 -0.00431 0.00000 -0.06162 -0.06162 3.42418 R9 2.05910 -0.00140 0.00000 0.00001 0.00001 2.05911 R10 2.06804 -0.00270 0.00000 -0.00842 -0.00842 2.05962 R11 2.07541 -0.00429 0.00000 -0.02359 -0.02359 2.05183 R12 3.49559 -0.00401 0.00000 -0.05825 -0.05825 3.43734 A1 1.96818 -0.00194 0.00000 -0.04944 -0.05050 1.91768 A2 1.96579 -0.00060 0.00000 -0.03744 -0.03736 1.92843 A3 1.98962 -0.00118 0.00000 0.04217 0.04168 2.03129 A4 1.91143 -0.00069 0.00000 0.00761 0.00722 1.91865 A5 1.79285 0.00423 0.00000 0.05225 0.05147 1.84432 A6 1.82306 0.00072 0.00000 -0.00436 -0.00447 1.81859 A7 1.93619 -0.00149 0.00000 -0.02048 -0.02108 1.91512 A8 1.91958 0.00041 0.00000 -0.00073 -0.00186 1.91772 A9 1.82813 0.00181 0.00000 0.04237 0.04148 1.86961 A10 1.98448 -0.00175 0.00000 -0.05577 -0.05580 1.92868 A11 1.82058 0.00316 0.00000 0.01886 0.01859 1.83916 A12 1.96698 -0.00181 0.00000 0.02434 0.02375 1.99074 A13 1.98545 -0.00196 0.00000 -0.05763 -0.05767 1.92778 A14 1.95570 -0.00229 0.00000 -0.03955 -0.04049 1.91521 A15 1.81182 0.00425 0.00000 0.03305 0.03260 1.84442 A16 1.90233 0.00097 0.00000 0.01122 0.01013 1.91245 A17 1.95700 -0.00252 0.00000 0.00991 0.00933 1.96633 A18 1.84588 0.00181 0.00000 0.05132 0.05031 1.89619 A19 2.02861 -0.00219 0.00000 -0.09872 -0.14106 1.88755 A20 2.03555 -0.00199 0.00000 -0.09136 -0.13471 1.90085 A21 2.03128 -0.00168 0.00000 -0.09119 -0.13460 1.89668 D1 -1.24333 0.00444 0.00000 0.21839 0.21152 -1.03181 D2 1.25683 -0.00496 0.00000 -0.23632 -0.23033 1.02650 D3 0.89172 0.00425 0.00000 0.21598 0.20979 1.10152 D4 -2.89131 -0.00515 0.00000 -0.23872 -0.23205 -3.12336 D5 2.88704 0.00539 0.00000 0.24284 0.23662 3.12366 D6 -0.89599 -0.00401 0.00000 -0.21186 -0.20523 -1.10122 D7 2.81772 -0.00399 0.00000 -0.18037 -0.17376 2.64397 D8 0.31598 0.00550 0.00000 0.27326 0.26701 0.58299 D9 -1.42963 -0.00356 0.00000 -0.17755 -0.17087 -1.60050 D10 2.35182 0.00593 0.00000 0.27607 0.26990 2.62171 D11 0.73122 -0.00465 0.00000 -0.21930 -0.21331 0.51791 D12 -1.77052 0.00484 0.00000 0.23432 0.22746 -1.54306 D13 2.17907 0.00579 0.00000 0.27234 0.26695 2.44601 D14 -1.60495 -0.00382 0.00000 -0.18585 -0.17968 -1.78464 D15 -1.95359 0.00475 0.00000 0.22918 0.22299 -1.73060 D16 0.54558 -0.00486 0.00000 -0.22901 -0.22364 0.32193 D17 0.11770 0.00567 0.00000 0.27985 0.27410 0.39181 D18 2.61687 -0.00393 0.00000 -0.17834 -0.17253 2.44434 Item Value Threshold Converged? Maximum Force 0.005930 0.000450 NO RMS Force 0.003562 0.000300 NO Maximum Displacement 0.555830 0.001800 NO RMS Displacement 0.157570 0.001200 NO Predicted change in Energy=-2.525549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240179 1.940557 -0.004503 2 1 0 -1.286195 2.037115 1.082290 3 1 0 -0.709155 2.790324 -0.429322 4 1 0 -2.242259 1.881758 -0.424449 5 6 0 1.298780 0.482446 -0.029404 6 1 0 1.619144 -0.552455 0.036528 7 1 0 1.879296 0.999251 -0.793131 8 1 0 1.420261 0.970759 0.938646 9 6 0 -1.247424 -1.007112 -0.009515 10 1 0 -1.269091 -1.711966 -0.840184 11 1 0 -0.737056 -1.444898 0.848249 12 1 0 -2.261642 -0.737679 0.269211 13 16 0 -0.405640 0.475088 -0.644416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092045 0.000000 3 H 1.088376 1.784732 0.000000 4 H 1.088106 1.791216 1.782112 0.000000 5 C 2.927973 3.214803 3.085132 3.827936 0.000000 6 H 3.793748 4.029949 4.100263 4.587845 1.085356 7 H 3.352480 3.822919 3.168656 4.231071 1.089663 8 H 2.984624 2.912499 3.117140 4.012729 1.091022 9 C 2.947682 3.234325 3.858301 3.083413 2.949972 10 H 3.747015 4.213290 4.555541 3.746298 3.473726 11 H 3.527269 3.532810 4.423807 3.866786 2.937611 12 H 2.879453 3.051570 3.917265 2.709796 3.775511 13 S 1.803758 2.489342 2.344931 2.323850 1.811999 6 7 8 9 10 6 H 0.000000 7 H 1.778709 0.000000 8 H 1.781447 1.791809 0.000000 9 C 2.902766 3.796831 3.453625 0.000000 10 H 3.233418 4.155148 4.194504 1.089633 0.000000 11 H 2.647079 3.938692 3.239998 1.089905 1.790305 12 H 3.892165 4.614419 4.113795 1.085780 1.779087 13 S 2.370502 2.348999 2.466919 1.818960 2.359466 11 12 13 11 H 0.000000 12 H 1.777584 0.000000 13 S 2.454431 2.397970 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.759542 1.512034 0.218064 2 1 0 0.810367 1.611093 1.304418 3 1 0 1.762917 1.535327 -0.202956 4 1 0 0.159130 2.312336 -0.209716 5 6 0 0.944952 -1.410060 0.213783 6 1 0 0.258490 -2.247925 0.282702 7 1 0 1.699324 -1.614107 -0.545595 8 1 0 1.415373 -1.235267 1.182535 9 6 0 -1.702511 -0.108801 0.214341 10 1 0 -2.298964 -0.485401 -0.616150 11 1 0 -1.789308 -0.770166 1.076289 12 1 0 -2.038673 0.887530 0.484966 13 16 0 0.000590 0.002971 -0.414601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9351791 5.8475129 3.4454300 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.2412016126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.674508072 A.U. after 12 cycles Convg = 0.4841D-08 -V/T = 2.0048 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 -0.002492566 0.001866531 0.006403491 2 1 0.002594940 -0.005291021 0.000443956 3 1 -0.000048928 0.002288543 -0.002152016 4 1 -0.002775820 0.003250427 -0.000937188 5 6 0.002993048 0.002486336 0.004348531 6 1 0.001993670 -0.004110850 -0.001127586 7 1 0.001593238 0.000349608 0.000100169 8 1 -0.004078372 -0.000124849 0.000957504 9 6 0.001509280 -0.003167325 0.005840876 10 1 0.000220821 -0.000713876 -0.000248662 11 1 0.001468304 0.002109267 0.001386195 12 1 -0.003808652 0.001832053 0.000049446 13 16 0.000831037 -0.000774844 -0.015064717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015064717 RMS 0.003554528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009931733 RMS 0.003184708 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.91D-02 DEPred=-2.53D-02 R= 7.58D-01 SS= 1.41D+00 RLast= 9.98D-01 DXNew= 2.4000D+00 2.9939D+00 Trust test= 7.58D-01 RLast= 9.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00855 0.02349 0.02355 0.02397 0.06265 Eigenvalues --- 0.07887 0.08114 0.08453 0.08815 0.08931 Eigenvalues --- 0.09511 0.14916 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16049 0.16365 0.16456 Eigenvalues --- 0.17224 0.26916 0.36990 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37270 Eigenvalues --- 0.40929 0.42658 0.42716 RFO step: Lambda=-5.13913335D-03 EMin= 8.54994474D-03 Quartic linear search produced a step of 0.28090. Iteration 1 RMS(Cart)= 0.12018914 RMS(Int)= 0.01346840 Iteration 2 RMS(Cart)= 0.01932233 RMS(Int)= 0.00911075 Iteration 3 RMS(Cart)= 0.00017584 RMS(Int)= 0.00911003 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00911003 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00911003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06367 -0.00013 -0.00046 -0.00088 -0.00134 2.06233 R2 2.05673 0.00260 -0.00400 0.01198 0.00798 2.06471 R3 2.05622 0.00274 -0.00380 0.01186 0.00806 2.06428 R4 3.40861 0.00432 -0.01953 0.05042 0.03089 3.43950 R5 2.05103 0.00443 -0.00722 0.01996 0.01274 2.06377 R6 2.05917 0.00095 -0.00073 0.00286 0.00213 2.06130 R7 2.06173 0.00034 -0.00140 0.00168 0.00028 2.06201 R8 3.42418 0.00379 -0.01731 0.05080 0.03349 3.45767 R9 2.05911 0.00065 0.00000 0.00101 0.00101 2.06012 R10 2.05962 0.00093 -0.00236 0.00450 0.00214 2.06176 R11 2.05183 0.00402 -0.00663 0.01819 0.01157 2.06340 R12 3.43734 0.00269 -0.01636 0.04943 0.03307 3.47040 A1 1.91768 0.00315 -0.01419 0.04030 0.02549 1.94317 A2 1.92843 0.00140 -0.01049 0.03208 0.02214 1.95057 A3 2.03129 -0.00993 0.01171 -0.07776 -0.06608 1.96521 A4 1.91865 -0.00244 0.00203 -0.02045 -0.01861 1.90004 A5 1.84432 0.00185 0.01446 -0.01236 0.00169 1.84601 A6 1.81859 0.00607 -0.00125 0.03578 0.03475 1.85334 A7 1.91512 -0.00103 -0.00592 0.00307 -0.00303 1.91208 A8 1.91772 0.00194 -0.00052 0.01167 0.01066 1.92838 A9 1.86961 0.00104 0.01165 -0.00855 0.00277 1.87239 A10 1.92868 0.00151 -0.01567 0.03964 0.02401 1.95269 A11 1.83916 0.00313 0.00522 0.00186 0.00702 1.84619 A12 1.99074 -0.00654 0.00667 -0.04848 -0.04202 1.94872 A13 1.92778 0.00137 -0.01620 0.04032 0.02407 1.95184 A14 1.91521 0.00035 -0.01137 0.01950 0.00781 1.92302 A15 1.84442 0.00135 0.00916 -0.01758 -0.00859 1.83584 A16 1.91245 0.00163 0.00284 0.00263 0.00498 1.91744 A17 1.96633 -0.00360 0.00262 -0.02189 -0.01954 1.94679 A18 1.89619 -0.00111 0.01413 -0.02339 -0.00964 1.88655 A19 1.88755 -0.00105 -0.03962 -0.04649 -0.12018 1.76737 A20 1.90085 -0.00367 -0.03784 -0.06773 -0.13805 1.76280 A21 1.89668 -0.00280 -0.03781 -0.06102 -0.13193 1.76475 D1 -1.03181 0.00329 0.05942 0.07657 0.12841 -0.90340 D2 1.02650 -0.00267 -0.06470 -0.05976 -0.11785 0.90865 D3 1.10152 0.00236 0.05893 0.06896 0.12098 1.22250 D4 -3.12336 -0.00360 -0.06519 -0.06736 -0.12528 3.03454 D5 3.12366 0.00304 0.06647 0.05646 0.11614 -3.04338 D6 -1.10122 -0.00292 -0.05765 -0.07986 -0.13012 -1.23134 D7 2.64397 -0.00293 -0.04881 -0.04853 -0.09041 2.55356 D8 0.58299 0.00356 0.07501 0.09176 0.16007 0.74306 D9 -1.60050 -0.00211 -0.04800 -0.04807 -0.08916 -1.68966 D10 2.62171 0.00439 0.07582 0.09221 0.16132 2.78303 D11 0.51791 -0.00196 -0.05992 -0.02620 -0.07953 0.43838 D12 -1.54306 0.00454 0.06390 0.11408 0.17095 -1.37211 D13 2.44601 0.00324 0.07499 0.07876 0.14635 2.59236 D14 -1.78464 -0.00165 -0.05047 -0.04920 -0.09204 -1.87668 D15 -1.73060 0.00372 0.06264 0.10417 0.15911 -1.57149 D16 0.32193 -0.00116 -0.06282 -0.02379 -0.07928 0.24266 D17 0.39181 0.00267 0.07700 0.07688 0.14643 0.53823 D18 2.44434 -0.00222 -0.04846 -0.05107 -0.09196 2.35238 Item Value Threshold Converged? Maximum Force 0.009932 0.000450 NO RMS Force 0.003185 0.000300 NO Maximum Displacement 0.429331 0.001800 NO RMS Displacement 0.133711 0.001200 NO Predicted change in Energy=-6.261372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212595 1.878248 -0.023313 2 1 0 -1.157493 1.809923 1.064487 3 1 0 -0.704856 2.772844 -0.391652 4 1 0 -2.246210 1.888060 -0.376606 5 6 0 1.235994 0.476305 -0.046112 6 1 0 1.563625 -0.563021 0.025605 7 1 0 1.897596 1.021978 -0.720166 8 1 0 1.196938 0.933617 0.943835 9 6 0 -1.213357 -0.943256 -0.010718 10 1 0 -1.252267 -1.735843 -0.758221 11 1 0 -0.658742 -1.249963 0.877366 12 1 0 -2.224117 -0.639843 0.269557 13 16 0 -0.405678 0.474138 -0.854062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091336 0.000000 3 H 1.092600 1.803452 0.000000 4 H 1.092369 1.807805 1.777313 0.000000 5 C 2.821623 2.956475 3.026613 3.772005 0.000000 6 H 3.697240 3.756943 4.055626 4.548012 1.092101 7 H 3.300317 3.624832 3.153761 4.247265 1.090791 8 H 2.762889 2.515117 2.963629 3.809172 1.091170 9 C 2.821532 2.956211 3.770024 3.035953 2.831206 10 H 3.688267 3.987945 4.556566 3.777066 3.404724 11 H 3.302072 3.105909 4.218472 3.733589 2.724489 12 H 2.729420 2.787644 3.793651 2.609274 3.649357 13 S 1.820105 2.455683 2.363764 2.369535 1.829721 6 7 8 9 10 6 H 0.000000 7 H 1.783236 0.000000 8 H 1.793747 1.807658 0.000000 9 C 2.803128 3.747464 3.200522 0.000000 10 H 3.149467 4.186724 4.002700 1.090169 0.000000 11 H 2.477156 3.774743 2.866354 1.091036 1.806515 12 H 3.796367 4.552990 3.825447 1.091902 1.789423 13 S 2.393255 2.371314 2.451924 1.836458 2.368526 11 12 13 11 H 0.000000 12 H 1.786638 0.000000 13 S 2.456503 2.410434 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 -0.326793 1.590390 0.286350 2 1 0 -0.311291 1.503373 1.374102 3 1 0 0.444054 2.278664 -0.068402 4 1 0 -1.298678 1.929930 -0.078921 5 6 0 1.549096 -0.517347 0.280301 6 1 0 1.528271 -1.607209 0.347012 7 1 0 2.359093 -0.207484 -0.381299 8 1 0 1.643801 -0.075653 1.273574 9 6 0 -1.224732 -1.084422 0.274953 10 1 0 -1.503291 -1.820239 -0.479664 11 1 0 -0.808718 -1.555430 1.166829 12 1 0 -2.090350 -0.476542 0.545945 13 16 0 0.003230 0.006179 -0.546800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9082778 5.8734438 3.7242218 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9957236635 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.678358521 A.U. after 13 cycles Convg = 0.3996D-08 -V/T = 2.0049 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 -0.001179470 0.006069636 -0.007857333 2 1 0.000946621 -0.002524886 -0.000784481 3 1 -0.001214473 0.001339209 0.002099023 4 1 -0.000139831 0.001175467 0.001571887 5 6 0.004348760 -0.001558201 -0.006707237 6 1 0.000925225 0.000799745 -0.001284146 7 1 0.002443939 0.000943581 0.002845083 8 1 -0.002197667 0.000174497 -0.000884158 9 6 -0.003609041 -0.001029146 -0.004731670 10 1 -0.000717986 -0.003183117 0.002946620 11 1 0.001282549 0.001473021 -0.001114532 12 1 -0.000104787 -0.000862611 -0.001850589 13 16 -0.000783840 -0.002817193 0.015751532 ------------------------------------------------------------------- Cartesian Forces: Max 0.015751532 RMS 0.003690511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006759937 RMS 0.002571565 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.85D-03 DEPred=-6.26D-03 R= 6.15D-01 SS= 1.41D+00 RLast= 5.93D-01 DXNew= 4.0363D+00 1.7777D+00 Trust test= 6.15D-01 RLast= 5.93D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02060 0.02353 0.02355 0.04456 0.06492 Eigenvalues --- 0.08233 0.08315 0.08366 0.08884 0.08915 Eigenvalues --- 0.09628 0.12216 0.13955 0.13963 0.15936 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16039 Eigenvalues --- 0.16153 0.27119 0.37072 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37299 Eigenvalues --- 0.41082 0.42655 0.42712 RFO step: Lambda=-2.64976599D-03 EMin= 2.06048628D-02 Quartic linear search produced a step of -0.21484. Iteration 1 RMS(Cart)= 0.03727512 RMS(Int)= 0.00138919 Iteration 2 RMS(Cart)= 0.00107473 RMS(Int)= 0.00112134 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00112134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06233 -0.00057 0.00029 -0.00340 -0.00311 2.05921 R2 2.06471 -0.00018 -0.00172 -0.00035 -0.00207 2.06265 R3 2.06428 -0.00037 -0.00173 -0.00032 -0.00206 2.06222 R4 3.43950 0.00312 -0.00664 0.01278 0.00614 3.44564 R5 2.06377 -0.00057 -0.00274 -0.00047 -0.00320 2.06057 R6 2.06130 0.00020 -0.00046 0.00023 -0.00023 2.06106 R7 2.06201 -0.00065 -0.00006 -0.00327 -0.00333 2.05868 R8 3.45767 0.00228 -0.00719 0.01006 0.00286 3.46053 R9 2.06012 0.00032 -0.00022 0.00057 0.00035 2.06047 R10 2.06176 -0.00067 -0.00046 -0.00290 -0.00336 2.05840 R11 2.06340 -0.00062 -0.00249 -0.00081 -0.00329 2.06010 R12 3.47040 0.00198 -0.00710 0.00830 0.00119 3.47160 A1 1.94317 -0.00033 -0.00548 0.00132 -0.00369 1.93948 A2 1.95057 -0.00015 -0.00476 -0.00086 -0.00563 1.94494 A3 1.96521 -0.00583 0.01420 -0.07016 -0.05574 1.90947 A4 1.90004 -0.00132 0.00400 -0.00253 0.00042 1.90046 A5 1.84601 0.00483 -0.00036 0.04076 0.04016 1.88617 A6 1.85334 0.00325 -0.00747 0.03611 0.02815 1.88150 A7 1.91208 -0.00168 0.00065 -0.00605 -0.00595 1.90614 A8 1.92838 0.00129 -0.00229 0.01289 0.01057 1.93895 A9 1.87239 0.00092 -0.00060 0.01046 0.00960 1.88198 A10 1.95269 -0.00139 -0.00516 -0.00790 -0.01263 1.94006 A11 1.84619 0.00582 -0.00151 0.04767 0.04612 1.89231 A12 1.94872 -0.00473 0.00903 -0.05505 -0.04582 1.90289 A13 1.95184 -0.00181 -0.00517 -0.00964 -0.01431 1.93754 A14 1.92302 -0.00209 -0.00168 -0.00795 -0.00996 1.91306 A15 1.83584 0.00676 0.00184 0.05053 0.05247 1.88830 A16 1.91744 0.00160 -0.00107 0.01556 0.01436 1.93180 A17 1.94679 -0.00440 0.00420 -0.04605 -0.04167 1.90512 A18 1.88655 0.00010 0.00207 -0.00163 0.00022 1.88677 A19 1.76737 0.00199 0.02582 -0.00402 0.02599 1.79336 A20 1.76280 0.00218 0.02966 -0.01041 0.02300 1.78580 A21 1.76475 0.00330 0.02834 -0.00082 0.03154 1.79628 D1 -0.90340 -0.00275 -0.02759 -0.00786 -0.03443 -0.93782 D2 0.90865 0.00176 0.02532 -0.01236 0.01235 0.92100 D3 1.22250 -0.00339 -0.02599 -0.02056 -0.04637 1.17613 D4 3.03454 0.00112 0.02692 -0.02505 0.00041 3.03495 D5 -3.04338 -0.00121 -0.02495 0.01152 -0.01218 -3.05556 D6 -1.23134 0.00330 0.02795 0.00703 0.03460 -1.19674 D7 2.55356 0.00216 0.01942 0.03177 0.05028 2.60384 D8 0.74306 -0.00146 -0.03439 0.04391 0.00999 0.75306 D9 -1.68966 0.00353 0.01916 0.05322 0.07209 -1.61757 D10 2.78303 -0.00010 -0.03466 0.06536 0.03180 2.81484 D11 0.43838 0.00283 0.01709 0.04230 0.05851 0.49689 D12 -1.37211 -0.00080 -0.03673 0.05444 0.01822 -1.35389 D13 2.59236 -0.00028 -0.03144 0.05406 0.02385 2.61621 D14 -1.87668 0.00317 0.01977 0.04704 0.06627 -1.81041 D15 -1.57149 -0.00069 -0.03418 0.04838 0.01482 -1.55667 D16 0.24266 0.00276 0.01703 0.04135 0.05724 0.29989 D17 0.53823 -0.00137 -0.03146 0.03819 0.00754 0.54577 D18 2.35238 0.00209 0.01976 0.03117 0.04995 2.40233 Item Value Threshold Converged? Maximum Force 0.006760 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.096359 0.001800 NO RMS Displacement 0.037235 0.001200 NO Predicted change in Energy=-1.744730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217257 1.895672 -0.034676 2 1 0 -1.151117 1.794239 1.048264 3 1 0 -0.715470 2.802855 -0.376169 4 1 0 -2.255343 1.918410 -0.370466 5 6 0 1.257117 0.471296 -0.061172 6 1 0 1.605570 -0.560913 -0.015271 7 1 0 1.928689 1.048874 -0.697530 8 1 0 1.188281 0.906542 0.935139 9 6 0 -1.231843 -0.955302 -0.010819 10 1 0 -1.253039 -1.786834 -0.715787 11 1 0 -0.679230 -1.220593 0.889583 12 1 0 -2.251458 -0.659138 0.236401 13 16 0 -0.406060 0.468081 -0.827497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089688 0.000000 3 H 1.091507 1.798917 0.000000 4 H 1.091281 1.802090 1.775805 0.000000 5 C 2.855183 2.963210 3.070259 3.811453 0.000000 6 H 3.742131 3.778514 4.102733 4.602157 1.090405 7 H 3.324668 3.617813 3.189248 4.285929 1.090668 8 H 2.775883 2.504712 2.989950 3.819296 1.089409 9 C 2.851111 2.947566 3.811019 3.071663 2.869258 10 H 3.745136 3.993287 4.633526 3.853919 3.439266 11 H 3.294668 3.055661 4.218006 3.731647 2.741507 12 H 2.769497 2.808724 3.836652 2.648028 3.698179 13 S 1.823355 2.415012 2.398041 2.394196 1.831235 6 7 8 9 10 6 H 0.000000 7 H 1.778003 0.000000 8 H 1.797452 1.798352 0.000000 9 C 2.864695 3.804899 3.196607 0.000000 10 H 3.188299 4.262037 3.992477 1.090355 0.000000 11 H 2.544455 3.804030 2.830967 1.089259 1.796413 12 H 3.866479 4.611200 3.843357 1.090158 1.781909 13 S 2.401082 2.409412 2.416828 1.837090 2.411326 11 12 13 11 H 0.000000 12 H 1.792702 0.000000 13 S 2.423758 2.409978 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 -0.297215 1.615733 0.267864 2 1 0 -0.288792 1.493386 1.350629 3 1 0 0.485357 2.304116 -0.056323 4 1 0 -1.261503 1.986016 -0.084179 5 6 0 1.558103 -0.554490 0.266288 6 1 0 1.540246 -1.643980 0.307211 7 1 0 2.395813 -0.232265 -0.353365 8 1 0 1.620493 -0.125568 1.265760 9 6 0 -1.265185 -1.066028 0.262419 10 1 0 -1.550350 -1.839494 -0.451237 11 1 0 -0.849861 -1.504812 1.168763 12 1 0 -2.131340 -0.446762 0.496364 13 16 0 0.004108 0.002380 -0.526441 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8998699 5.8342111 3.6412726 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4580766631 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.679768409 A.U. after 10 cycles Convg = 0.5482D-08 -V/T = 2.0049 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 0.000956115 0.000803040 0.000565375 2 1 -0.000970754 0.001126445 0.001347661 3 1 0.001268320 -0.000588732 -0.000167644 4 1 -0.000079962 -0.001214627 -0.000250181 5 6 -0.000703177 0.000297530 -0.000061147 6 1 -0.000179111 -0.000732329 -0.000573501 7 1 -0.001390099 0.001329717 -0.000484288 8 1 0.001175252 -0.000747412 0.001604241 9 6 0.000894377 0.001165213 0.000878368 10 1 0.001686292 0.000486727 -0.000761177 11 1 -0.000993857 -0.000466706 0.001681205 12 1 -0.000599445 0.000325868 -0.000357326 13 16 -0.001063950 -0.001784734 -0.003421587 ------------------------------------------------------------------- Cartesian Forces: Max 0.003421587 RMS 0.001093161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002937744 RMS 0.001142710 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.41D-03 DEPred=-1.74D-03 R= 8.08D-01 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.0363D+00 6.4292D-01 Trust test= 8.08D-01 RLast= 2.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01428 0.02353 0.02355 0.04591 0.06605 Eigenvalues --- 0.08478 0.08509 0.08634 0.08677 0.08700 Eigenvalues --- 0.09509 0.14330 0.14430 0.15824 0.15962 Eigenvalues --- 0.15996 0.15999 0.16000 0.16009 0.16161 Eigenvalues --- 0.18428 0.27799 0.37058 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37382 Eigenvalues --- 0.40910 0.42653 0.42701 RFO step: Lambda=-4.90982568D-04 EMin= 1.42801872D-02 Quartic linear search produced a step of -0.13106. Iteration 1 RMS(Cart)= 0.02368024 RMS(Int)= 0.00037998 Iteration 2 RMS(Cart)= 0.00038785 RMS(Int)= 0.00004180 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00118 0.00041 0.00165 0.00206 2.06128 R2 2.06265 0.00014 0.00027 -0.00019 0.00008 2.06273 R3 2.06222 0.00013 0.00027 -0.00031 -0.00004 2.06219 R4 3.44564 0.00024 -0.00080 0.00216 0.00136 3.44700 R5 2.06057 0.00061 0.00042 0.00059 0.00101 2.06158 R6 2.06106 0.00013 0.00003 0.00005 0.00008 2.06115 R7 2.05868 0.00109 0.00044 0.00143 0.00187 2.06055 R8 3.46053 -0.00080 -0.00038 -0.00038 -0.00075 3.45978 R9 2.06047 0.00009 -0.00005 0.00005 0.00000 2.06048 R10 2.05840 0.00100 0.00044 0.00124 0.00168 2.06008 R11 2.06010 0.00057 0.00043 0.00045 0.00088 2.06098 R12 3.47160 -0.00098 -0.00016 -0.00096 -0.00112 3.47048 A1 1.93948 -0.00027 0.00048 -0.00134 -0.00090 1.93858 A2 1.94494 -0.00045 0.00074 -0.00322 -0.00248 1.94246 A3 1.90947 0.00294 0.00731 0.00246 0.00975 1.91922 A4 1.90046 0.00146 -0.00005 0.00564 0.00570 1.90616 A5 1.88617 -0.00194 -0.00526 -0.00063 -0.00586 1.88031 A6 1.88150 -0.00185 -0.00369 -0.00289 -0.00653 1.87497 A7 1.90614 0.00127 0.00078 0.00310 0.00393 1.91006 A8 1.93895 -0.00057 -0.00139 0.00006 -0.00131 1.93764 A9 1.88198 -0.00098 -0.00126 -0.00287 -0.00411 1.87788 A10 1.94006 0.00007 0.00165 -0.00170 -0.00008 1.93998 A11 1.89231 -0.00267 -0.00604 -0.00343 -0.00948 1.88283 A12 1.90289 0.00277 0.00601 0.00470 0.01069 1.91359 A13 1.93754 0.00020 0.00188 -0.00160 0.00023 1.93776 A14 1.91306 0.00109 0.00131 0.00163 0.00296 1.91602 A15 1.88830 -0.00266 -0.00688 -0.00216 -0.00905 1.87925 A16 1.93180 -0.00065 -0.00188 0.00014 -0.00172 1.93008 A17 1.90512 0.00245 0.00546 0.00430 0.00975 1.91487 A18 1.88677 -0.00050 -0.00003 -0.00237 -0.00238 1.88439 A19 1.79336 -0.00024 -0.00341 0.00147 -0.00184 1.79152 A20 1.78580 0.00002 -0.00301 0.00230 -0.00060 1.78520 A21 1.79628 0.00005 -0.00413 0.00475 0.00071 1.79699 D1 -0.93782 -0.00021 0.00451 -0.01152 -0.00701 -0.94483 D2 0.92100 -0.00022 -0.00162 -0.00532 -0.00697 0.91402 D3 1.17613 0.00003 0.00608 -0.01207 -0.00591 1.17022 D4 3.03495 0.00002 -0.00005 -0.00587 -0.00587 3.02907 D5 -3.05556 -0.00027 0.00160 -0.00730 -0.00574 -3.06131 D6 -1.19674 -0.00028 -0.00453 -0.00111 -0.00571 -1.20245 D7 2.60384 0.00112 -0.00659 0.04339 0.03679 2.64062 D8 0.75306 0.00116 -0.00131 0.03905 0.03778 0.79083 D9 -1.61757 0.00064 -0.00945 0.04362 0.03412 -1.58345 D10 2.81484 0.00067 -0.00417 0.03928 0.03511 2.84994 D11 0.49689 0.00078 -0.00767 0.04229 0.03462 0.53151 D12 -1.35389 0.00081 -0.00239 0.03795 0.03561 -1.31828 D13 2.61621 0.00079 -0.00313 0.03763 0.03450 2.65071 D14 -1.81041 0.00056 -0.00869 0.04130 0.03256 -1.77785 D15 -1.55667 0.00088 -0.00194 0.03693 0.03503 -1.52164 D16 0.29989 0.00065 -0.00750 0.04059 0.03310 0.33299 D17 0.54577 0.00123 -0.00099 0.03820 0.03724 0.58301 D18 2.40233 0.00100 -0.00655 0.04187 0.03530 2.43763 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.072815 0.001800 NO RMS Displacement 0.023685 0.001200 NO Predicted change in Energy=-2.862889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214047 1.896473 -0.033244 2 1 0 -1.155270 1.802715 1.051908 3 1 0 -0.703917 2.797998 -0.377483 4 1 0 -2.250651 1.918232 -0.373581 5 6 0 1.256458 0.469201 -0.065090 6 1 0 1.616495 -0.560555 -0.053803 7 1 0 1.910376 1.075499 -0.693139 8 1 0 1.196149 0.873526 0.945775 9 6 0 -1.234336 -0.953812 -0.003368 10 1 0 -1.224089 -1.792463 -0.700102 11 1 0 -0.705953 -1.203401 0.916927 12 1 0 -2.263862 -0.665254 0.211747 13 16 0 -0.408512 0.465031 -0.826547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090780 0.000000 3 H 1.091549 1.799296 0.000000 4 H 1.091261 1.801450 1.779435 0.000000 5 C 2.853334 2.973614 3.060058 3.807187 0.000000 6 H 3.748249 3.806615 4.094991 4.604504 1.090940 7 H 3.297192 3.601697 3.146612 4.257519 1.090712 8 H 2.795343 2.530578 3.010789 3.835693 1.090397 9 C 2.850513 2.952677 3.807543 3.068972 2.869291 10 H 3.748739 3.999948 4.631090 3.863897 3.416355 11 H 3.281799 3.042506 4.205555 3.714310 2.759169 12 H 2.779313 2.832970 3.843791 2.648996 3.708947 13 S 1.824072 2.423972 2.394088 2.389654 1.830836 6 7 8 9 10 6 H 0.000000 7 H 1.780952 0.000000 8 H 1.797898 1.799154 0.000000 9 C 2.878269 3.805668 3.185482 0.000000 10 H 3.162945 4.248545 3.959036 1.090358 0.000000 11 H 2.597948 3.825033 2.816461 1.090150 1.797288 12 H 3.890842 4.612300 3.857243 1.090626 1.784152 13 S 2.397835 2.401607 2.425476 1.836498 2.403629 11 12 13 11 H 0.000000 12 H 1.792753 0.000000 13 S 2.431427 2.407887 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 -0.209008 1.629176 0.267774 2 1 0 -0.215213 1.516372 1.352688 3 1 0 0.615347 2.267340 -0.055744 4 1 0 -1.150124 2.047913 -0.092520 5 6 0 1.525808 -0.636199 0.267486 6 1 0 1.463303 -1.725330 0.273671 7 1 0 2.376193 -0.324868 -0.340436 8 1 0 1.602233 -0.243081 1.281676 9 6 0 -1.320891 -0.995539 0.263614 10 1 0 -1.617116 -1.771647 -0.442634 11 1 0 -0.949482 -1.431775 1.191072 12 1 0 -2.165772 -0.334995 0.461911 13 16 0 0.004074 0.000965 -0.526433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9021523 5.8317315 3.6436394 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.4496463958 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680278849 A.U. after 10 cycles Convg = 0.6112D-08 -V/T = 2.0050 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 0.000872831 0.000619681 0.000285010 2 1 -0.000513569 0.000482328 0.000450068 3 1 0.000644672 -0.000296814 -0.000094412 4 1 -0.000085212 -0.000444094 -0.000228129 5 6 -0.000540337 -0.000074575 -0.000490284 6 1 0.000111892 -0.000281149 -0.000686499 7 1 -0.000709160 0.000938851 -0.000106840 8 1 0.000380102 -0.000781179 0.000892294 9 6 0.000848444 0.000883383 0.000517455 10 1 0.001133604 0.000059132 -0.000254440 11 1 -0.000707707 0.000142928 0.000979930 12 1 -0.000404293 0.000043401 -0.000704585 13 16 -0.001031266 -0.001291892 -0.000559568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291892 RMS 0.000621264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001335702 RMS 0.000656464 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -5.10D-04 DEPred=-2.86D-04 R= 1.78D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.0363D+00 3.7645D-01 Trust test= 1.78D+00 RLast= 1.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.02352 0.02355 0.04063 0.06598 Eigenvalues --- 0.08454 0.08474 0.08635 0.08708 0.08739 Eigenvalues --- 0.09561 0.14284 0.14413 0.15832 0.15986 Eigenvalues --- 0.15992 0.16000 0.16001 0.16013 0.16149 Eigenvalues --- 0.20676 0.27181 0.37059 0.37225 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.37711 Eigenvalues --- 0.41492 0.42477 0.42655 RFO step: Lambda=-1.62637573D-04 EMin= 2.52147707D-03 Quartic linear search produced a step of 1.47202. Iteration 1 RMS(Cart)= 0.06757968 RMS(Int)= 0.00307467 Iteration 2 RMS(Cart)= 0.00318275 RMS(Int)= 0.00003668 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00003648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06128 0.00039 0.00304 0.00025 0.00328 2.06456 R2 2.06273 0.00008 0.00012 0.00025 0.00037 2.06310 R3 2.06219 0.00014 -0.00006 0.00070 0.00065 2.06283 R4 3.44700 0.00008 0.00200 -0.00136 0.00063 3.44763 R5 2.06158 0.00029 0.00149 0.00068 0.00216 2.06374 R6 2.06115 0.00017 0.00012 0.00121 0.00134 2.06248 R7 2.06055 0.00050 0.00275 0.00116 0.00391 2.06446 R8 3.45978 -0.00088 -0.00111 -0.00598 -0.00709 3.45269 R9 2.06048 0.00013 0.00001 0.00113 0.00114 2.06162 R10 2.06008 0.00045 0.00248 0.00096 0.00344 2.06352 R11 2.06098 0.00025 0.00130 0.00044 0.00174 2.06273 R12 3.47048 -0.00102 -0.00165 -0.00692 -0.00857 3.46191 A1 1.93858 -0.00007 -0.00133 -0.00125 -0.00254 1.93604 A2 1.94246 -0.00019 -0.00365 -0.00226 -0.00586 1.93660 A3 1.91922 0.00134 0.01435 -0.00160 0.01278 1.93200 A4 1.90616 0.00064 0.00839 0.00094 0.00930 1.91546 A5 1.88031 -0.00100 -0.00862 0.00111 -0.00751 1.87280 A6 1.87497 -0.00077 -0.00961 0.00332 -0.00628 1.86869 A7 1.91006 0.00056 0.00578 -0.00042 0.00526 1.91532 A8 1.93764 -0.00020 -0.00193 0.00074 -0.00117 1.93647 A9 1.87788 -0.00046 -0.00604 -0.00023 -0.00631 1.87156 A10 1.93998 0.00016 -0.00012 -0.00032 -0.00036 1.93962 A11 1.88283 -0.00129 -0.01395 0.00137 -0.01259 1.87025 A12 1.91359 0.00118 0.01574 -0.00111 0.01467 1.92826 A13 1.93776 0.00017 0.00033 -0.00109 -0.00070 1.93706 A14 1.91602 0.00050 0.00436 -0.00119 0.00308 1.91910 A15 1.87925 -0.00122 -0.01332 0.00346 -0.00987 1.86938 A16 1.93008 -0.00018 -0.00253 0.00217 -0.00035 1.92973 A17 1.91487 0.00107 0.01435 -0.00012 0.01426 1.92913 A18 1.88439 -0.00038 -0.00350 -0.00326 -0.00679 1.87760 A19 1.79152 0.00005 -0.00271 0.00237 -0.00033 1.79119 A20 1.78520 0.00030 -0.00089 0.00471 0.00382 1.78902 A21 1.79699 -0.00011 0.00104 -0.00122 -0.00018 1.79681 D1 -0.94483 -0.00014 -0.01031 -0.00934 -0.01966 -0.96449 D2 0.91402 -0.00016 -0.01026 -0.00854 -0.01881 0.89522 D3 1.17022 -0.00005 -0.00870 -0.01113 -0.01986 1.15036 D4 3.02907 -0.00006 -0.00865 -0.01033 -0.01901 3.01007 D5 -3.06131 -0.00022 -0.00846 -0.00770 -0.01613 -3.07743 D6 -1.20245 -0.00024 -0.00841 -0.00690 -0.01528 -1.21773 D7 2.64062 0.00111 0.05415 0.05272 0.10682 2.74744 D8 0.79083 0.00081 0.05561 0.04733 0.10289 0.89373 D9 -1.58345 0.00084 0.05022 0.05282 0.10311 -1.48034 D10 2.84994 0.00054 0.05168 0.04743 0.09918 2.94912 D11 0.53151 0.00094 0.05096 0.05261 0.10354 0.63506 D12 -1.31828 0.00064 0.05242 0.04722 0.09962 -1.21866 D13 2.65071 0.00067 0.05078 0.05096 0.10180 2.75251 D14 -1.77785 0.00078 0.04793 0.05457 0.10256 -1.67529 D15 -1.52164 0.00076 0.05157 0.05167 0.10322 -1.41842 D16 0.33299 0.00087 0.04872 0.05527 0.10397 0.43696 D17 0.58301 0.00094 0.05481 0.05225 0.10703 0.69004 D18 2.43763 0.00105 0.05196 0.05586 0.10778 2.54542 Item Value Threshold Converged? Maximum Force 0.001336 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.211518 0.001800 NO RMS Displacement 0.067618 0.001200 NO Predicted change in Energy=-9.746594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206148 1.901618 -0.031839 2 1 0 -1.160420 1.819187 1.056604 3 1 0 -0.676081 2.790997 -0.378163 4 1 0 -2.240974 1.930795 -0.378078 5 6 0 1.251745 0.459174 -0.079227 6 1 0 1.644871 -0.556021 -0.165734 7 1 0 1.865338 1.143481 -0.667803 8 1 0 1.205050 0.772218 0.966385 9 6 0 -1.238497 -0.949409 0.015958 10 1 0 -1.140654 -1.814923 -0.640934 11 1 0 -0.775489 -1.140562 0.986258 12 1 0 -2.292105 -0.691549 0.138004 13 16 0 -0.417796 0.458182 -0.821432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092517 0.000000 3 H 1.091745 1.799321 0.000000 4 H 1.091604 1.799546 1.785732 0.000000 5 C 2.850286 2.993041 3.040277 3.801851 0.000000 6 H 3.766460 3.873678 4.078539 4.618348 1.092086 7 H 3.226957 3.547587 3.042534 4.191134 1.091419 8 H 2.843567 2.588384 3.069518 3.876205 1.092466 9 C 2.851611 2.958745 3.802931 3.075029 2.862599 10 H 3.766691 4.011083 4.636742 3.912825 3.348224 11 H 3.236796 2.985505 4.162774 3.666373 2.793581 12 H 2.816499 2.903159 3.873769 2.673134 3.732322 13 S 1.824408 2.435333 2.388562 2.385190 1.827084 6 7 8 9 10 6 H 0.000000 7 H 1.785774 0.000000 8 H 1.799820 1.801219 0.000000 9 C 2.915746 3.805459 3.136596 0.000000 10 H 3.093509 4.217685 3.844359 1.090960 0.000000 11 H 2.743523 3.863515 2.753481 1.091970 1.798850 12 H 3.951000 4.615300 3.880582 1.091548 1.787331 13 S 2.390217 2.388711 2.434859 1.831962 2.392093 11 12 13 11 H 0.000000 12 H 1.794790 0.000000 13 S 2.439605 2.399048 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 -0.010813 1.643654 0.266179 2 1 0 -0.048319 1.548975 1.353939 3 1 0 0.896349 2.162908 -0.049002 4 1 0 -0.888306 2.172756 -0.110193 5 6 0 1.435563 -0.812384 0.267491 6 1 0 1.288166 -1.890556 0.175460 7 1 0 2.324257 -0.512840 -0.290803 8 1 0 1.511121 -0.516569 1.316427 9 6 0 -1.426971 -0.831458 0.264431 10 1 0 -1.739840 -1.634977 -0.403897 11 1 0 -1.148938 -1.224100 1.244701 12 1 0 -2.225739 -0.093606 0.359403 13 16 0 0.002786 -0.000679 -0.524040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9026245 5.8552996 3.6505123 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.5783460988 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681293928 A.U. after 11 cycles Convg = 0.3718D-08 -V/T = 2.0050 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 0.000467690 0.000160926 0.000787209 2 1 0.000189258 -0.000348655 -0.000782417 3 1 -0.000323304 0.000004334 -0.000170538 4 1 0.000242572 0.000452843 -0.000365946 5 6 0.000147887 -0.000193181 -0.000487286 6 1 0.000427764 0.000598123 -0.000634932 7 1 0.000124827 0.000048085 0.000486145 8 1 -0.000420229 -0.000952660 -0.000606700 9 6 0.000529577 -0.000001775 0.000508967 10 1 0.000282473 -0.000143320 0.000424673 11 1 -0.000574442 0.001079761 -0.000176407 12 1 -0.000046658 -0.000672413 -0.000969336 13 16 -0.001047414 -0.000032066 0.001986569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986569 RMS 0.000596957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001158609 RMS 0.000504025 Search for a local minimum. Step number 14 out of a maximum of 61 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 13 14 DE= -1.02D-03 DEPred=-9.75D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 4.0363D+00 1.0895D+00 Trust test= 1.04D+00 RLast= 3.63D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.02349 0.02360 0.03937 0.06591 Eigenvalues --- 0.08412 0.08420 0.08625 0.08769 0.08812 Eigenvalues --- 0.09544 0.14284 0.14470 0.15822 0.15988 Eigenvalues --- 0.15998 0.16000 0.16008 0.16043 0.16163 Eigenvalues --- 0.25899 0.27845 0.37057 0.37228 0.37229 Eigenvalues --- 0.37230 0.37230 0.37252 0.37274 0.38212 Eigenvalues --- 0.42355 0.42654 0.45253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.64543161D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.76028 -2.76028 Iteration 1 RMS(Cart)= 0.13255156 RMS(Int)= 0.12016358 Iteration 2 RMS(Cart)= 0.13133900 RMS(Int)= 0.02621305 Iteration 3 RMS(Cart)= 0.03393436 RMS(Int)= 0.00086409 Iteration 4 RMS(Cart)= 0.00091762 RMS(Int)= 0.00013796 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06456 -0.00075 0.00906 -0.00190 0.00716 2.07172 R2 2.06310 -0.00009 0.00102 -0.00054 0.00048 2.06358 R3 2.06283 -0.00010 0.00179 -0.00121 0.00057 2.06341 R4 3.44763 -0.00027 0.00175 0.00605 0.00780 3.45543 R5 2.06374 -0.00035 0.00598 -0.00079 0.00519 2.06893 R6 2.06248 -0.00016 0.00369 -0.00125 0.00244 2.06493 R7 2.06446 -0.00084 0.01079 -0.00425 0.00654 2.07100 R8 3.45269 -0.00026 -0.01957 0.00275 -0.01682 3.43587 R9 2.06162 -0.00012 0.00314 -0.00074 0.00240 2.06402 R10 2.06352 -0.00058 0.00949 -0.00212 0.00737 2.07090 R11 2.06273 -0.00022 0.00481 0.00012 0.00493 2.06766 R12 3.46191 -0.00037 -0.02366 0.00047 -0.02319 3.43872 A1 1.93604 0.00028 -0.00700 0.00424 -0.00265 1.93340 A2 1.93660 0.00037 -0.01618 0.00385 -0.01222 1.92438 A3 1.93200 -0.00064 0.03528 -0.01914 0.01625 1.94825 A4 1.91546 -0.00044 0.02566 -0.00192 0.02368 1.93914 A5 1.87280 0.00015 -0.02072 0.00796 -0.01273 1.86007 A6 1.86869 0.00027 -0.01733 0.00512 -0.01218 1.85652 A7 1.91532 -0.00049 0.01451 -0.00545 0.00867 1.92399 A8 1.93647 0.00006 -0.00324 0.00146 -0.00168 1.93479 A9 1.87156 0.00032 -0.01743 0.00137 -0.01617 1.85540 A10 1.93962 0.00014 -0.00101 -0.00072 -0.00150 1.93812 A11 1.87025 0.00063 -0.03475 0.01462 -0.02017 1.85008 A12 1.92826 -0.00064 0.04050 -0.01083 0.02982 1.95808 A13 1.93706 0.00028 -0.00194 0.00272 0.00092 1.93797 A14 1.91910 -0.00041 0.00851 -0.00728 0.00082 1.91992 A15 1.86938 0.00044 -0.02725 0.01142 -0.01594 1.85344 A16 1.92973 0.00019 -0.00097 0.00419 0.00331 1.93304 A17 1.92913 -0.00076 0.03937 -0.01202 0.02746 1.95660 A18 1.87760 0.00027 -0.01874 0.00101 -0.01785 1.85976 A19 1.79119 0.00044 -0.00091 -0.00558 -0.00654 1.78465 A20 1.78902 0.00022 0.01054 -0.01381 -0.00333 1.78569 A21 1.79681 -0.00017 -0.00050 -0.00874 -0.00928 1.78753 D1 -0.96449 -0.00004 -0.05426 -0.01425 -0.06852 -1.03301 D2 0.89522 -0.00002 -0.05192 -0.02938 -0.08130 0.81392 D3 1.15036 0.00002 -0.05481 -0.01540 -0.07028 1.08008 D4 3.01007 0.00004 -0.05247 -0.03053 -0.08306 2.92701 D5 -3.07743 -0.00027 -0.04451 -0.01094 -0.05538 -3.13282 D6 -1.21773 -0.00026 -0.04217 -0.02607 -0.06816 -1.28589 D7 2.74744 0.00078 0.29485 0.13473 0.42939 -3.10635 D8 0.89373 0.00047 0.28401 0.15382 0.43762 1.33134 D9 -1.48034 0.00070 0.28461 0.13658 0.42146 -1.05888 D10 2.94912 0.00039 0.27377 0.15567 0.42968 -2.90438 D11 0.63506 0.00089 0.28581 0.13845 0.42423 1.05929 D12 -1.21866 0.00057 0.27497 0.15755 0.43245 -0.78621 D13 2.75251 0.00051 0.28100 0.17345 0.45468 -3.07600 D14 -1.67529 0.00099 0.28308 0.16067 0.44399 -1.23130 D15 -1.41842 0.00067 0.28492 0.17684 0.46174 -0.95668 D16 0.43696 0.00116 0.28700 0.16406 0.45105 0.88802 D17 0.69004 0.00062 0.29543 0.17546 0.47067 1.16071 D18 2.54542 0.00111 0.29751 0.16268 0.45998 3.00540 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.848299 0.001800 NO RMS Displacement 0.285531 0.001200 NO Predicted change in Energy=-1.923845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172402 1.918113 -0.029188 2 1 0 -1.152046 1.842165 1.064297 3 1 0 -0.578505 2.768959 -0.369488 4 1 0 -2.202494 1.990607 -0.384035 5 6 0 1.231253 0.411899 -0.148534 6 1 0 1.736527 -0.441053 -0.613103 7 1 0 1.695419 1.347308 -0.470372 8 1 0 1.240631 0.323317 0.943766 9 6 0 -1.260542 -0.919301 0.094113 10 1 0 -0.824053 -1.845573 -0.285975 11 1 0 -1.112414 -0.829648 1.176219 12 1 0 -2.324778 -0.876658 -0.156413 13 16 0 -0.457755 0.433052 -0.821286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096308 0.000000 3 H 1.091997 1.801010 0.000000 4 H 1.091908 1.795311 1.800941 0.000000 5 C 2.839098 3.032612 2.979895 3.786608 0.000000 6 H 3.790579 4.046061 3.965211 4.634796 1.094830 7 H 2.957171 3.272331 2.683654 3.951584 1.092712 8 H 3.051678 2.836605 3.318893 4.049447 1.095926 9 C 2.841459 2.928946 3.779334 3.095717 2.835492 10 H 3.788485 3.940841 4.621816 4.077499 3.056036 11 H 3.001132 2.674450 3.952751 3.402426 2.964656 12 H 3.025707 3.202723 4.047888 2.878884 3.782301 13 S 1.828536 2.454193 2.382260 2.379345 1.818183 6 7 8 9 10 6 H 0.000000 7 H 1.794519 0.000000 8 H 1.803889 1.804211 0.000000 9 C 3.116295 3.767476 2.919226 0.000000 10 H 2.938751 4.071393 3.237170 1.092231 0.000000 11 H 3.386612 3.915907 2.630624 1.095871 1.803682 12 H 4.110051 4.605061 3.919500 1.094157 1.791022 13 S 2.371133 2.365410 2.451931 1.819693 2.369149 11 12 13 11 H 0.000000 12 H 1.802206 0.000000 13 S 2.452145 2.375536 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.546768 0.554945 0.265494 2 1 0 1.438447 0.635016 1.353495 3 1 0 2.311015 -0.180404 0.005404 4 1 0 1.778465 1.531608 -0.164284 5 6 0 -0.289925 -1.610002 0.272125 6 1 0 -1.194252 -2.024210 -0.185342 7 1 0 0.576352 -2.227990 0.023781 8 1 0 -0.409107 -1.517391 1.357608 9 6 0 -1.249787 1.058083 0.270378 10 1 0 -2.218929 0.729112 -0.111078 11 1 0 -1.212655 0.987496 1.363343 12 1 0 -1.045517 2.081213 -0.059258 13 16 0 -0.004135 -0.002038 -0.526978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9207298 5.9046838 3.6894225 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0315705231 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682479014 A.U. after 13 cycles Convg = 0.3353D-08 -V/T = 2.0050 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 -0.000416267 -0.001660232 0.001575220 2 1 0.001699352 -0.001468277 -0.003292578 3 1 -0.002525466 0.000796820 -0.000584184 4 1 0.000762979 0.002453900 -0.000603703 5 6 0.003069944 -0.001494705 -0.001051034 6 1 0.000884687 0.002521937 0.001345477 7 1 0.002194083 -0.001832014 0.000282703 8 1 -0.002114681 0.000856780 -0.003052788 9 6 -0.002545704 -0.002052807 -0.000896512 10 1 -0.001791362 -0.000800121 0.000916388 11 1 0.000949912 0.001685979 -0.003388439 12 1 0.001460369 -0.001877641 0.000410919 13 16 -0.001627847 0.002870381 0.008338530 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338530 RMS 0.002251900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004545654 RMS 0.001955774 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.19D-03 DEPred=-1.92D-03 R= 6.16D-01 SS= 1.41D+00 RLast= 1.55D+00 DXNew= 4.0363D+00 4.6428D+00 Trust test= 6.16D-01 RLast= 1.55D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.02348 0.02364 0.03977 0.06557 Eigenvalues --- 0.08301 0.08389 0.08637 0.08903 0.08937 Eigenvalues --- 0.09552 0.14244 0.14382 0.15856 0.15990 Eigenvalues --- 0.15998 0.15999 0.16014 0.16065 0.16160 Eigenvalues --- 0.25990 0.28735 0.37062 0.37229 0.37230 Eigenvalues --- 0.37230 0.37234 0.37252 0.37275 0.38325 Eigenvalues --- 0.42360 0.42666 0.46166 RFO step: Lambda=-3.72340357D-04 EMin= 2.19433756D-03 Quartic linear search produced a step of -0.28420. Iteration 1 RMS(Cart)= 0.06438030 RMS(Int)= 0.00270897 Iteration 2 RMS(Cart)= 0.00282790 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00001963 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07172 -0.00316 -0.00204 -0.00326 -0.00530 2.06643 R2 2.06358 -0.00057 -0.00014 -0.00098 -0.00112 2.06246 R3 2.06341 -0.00035 -0.00016 -0.00059 -0.00076 2.06265 R4 3.45543 -0.00100 -0.00222 0.00082 -0.00140 3.45403 R5 2.06893 -0.00214 -0.00147 -0.00271 -0.00419 2.06474 R6 2.06493 -0.00072 -0.00069 -0.00121 -0.00190 2.06302 R7 2.07100 -0.00312 -0.00186 -0.00349 -0.00535 2.06565 R8 3.43587 0.00285 0.00478 0.00483 0.00961 3.44548 R9 2.06402 -0.00035 -0.00068 -0.00057 -0.00125 2.06277 R10 2.07090 -0.00308 -0.00210 -0.00366 -0.00575 2.06514 R11 2.06766 -0.00159 -0.00140 -0.00183 -0.00323 2.06442 R12 3.43872 0.00163 0.00659 0.00225 0.00884 3.44756 A1 1.93340 0.00061 0.00075 0.00215 0.00290 1.93630 A2 1.92438 0.00119 0.00347 0.00507 0.00855 1.93293 A3 1.94825 -0.00386 -0.00462 -0.00543 -0.01005 1.93820 A4 1.93914 -0.00292 -0.00673 -0.00750 -0.01423 1.92491 A5 1.86007 0.00238 0.00362 0.00192 0.00554 1.86561 A6 1.85652 0.00261 0.00346 0.00350 0.00697 1.86348 A7 1.92399 -0.00264 -0.00247 -0.00526 -0.00775 1.91624 A8 1.93479 0.00028 0.00048 0.00039 0.00089 1.93568 A9 1.85540 0.00317 0.00459 0.00892 0.01352 1.86892 A10 1.93812 -0.00021 0.00043 -0.00123 -0.00081 1.93731 A11 1.85008 0.00387 0.00573 0.00531 0.01103 1.86111 A12 1.95808 -0.00427 -0.00848 -0.00768 -0.01614 1.94194 A13 1.93797 0.00018 -0.00026 0.00093 0.00067 1.93864 A14 1.91992 -0.00210 -0.00023 -0.00354 -0.00378 1.91614 A15 1.85344 0.00339 0.00453 0.00362 0.00815 1.86158 A16 1.93304 0.00068 -0.00094 0.00146 0.00055 1.93359 A17 1.95660 -0.00455 -0.00780 -0.01011 -0.01790 1.93870 A18 1.85976 0.00253 0.00507 0.00789 0.01297 1.87273 A19 1.78465 0.00070 0.00186 0.00459 0.00638 1.79103 A20 1.78569 0.00084 0.00095 0.00568 0.00656 1.79225 A21 1.78753 0.00106 0.00264 0.00905 0.01164 1.79917 D1 -1.03301 -0.00020 0.01947 -0.00222 0.01725 -1.01576 D2 0.81392 0.00137 0.02311 0.01036 0.03347 0.84738 D3 1.08008 -0.00020 0.01997 -0.00154 0.01843 1.09851 D4 2.92701 0.00137 0.02361 0.01104 0.03465 2.96166 D5 -3.13282 -0.00109 0.01574 -0.00750 0.00823 -3.12458 D6 -1.28589 0.00048 0.01937 0.00507 0.02445 -1.26144 D7 -3.10635 0.00016 -0.12204 0.02753 -0.09451 3.08233 D8 1.33134 -0.00124 -0.12437 0.01755 -0.10685 1.22449 D9 -1.05888 0.00049 -0.11978 0.02828 -0.09148 -1.15036 D10 -2.90438 -0.00091 -0.12212 0.01830 -0.10382 -3.00820 D11 1.05929 0.00026 -0.12057 0.02574 -0.09480 0.96448 D12 -0.78621 -0.00113 -0.12290 0.01576 -0.10714 -0.89335 D13 -3.07600 -0.00031 -0.12922 0.03151 -0.09772 3.10947 D14 -1.23130 0.00098 -0.12618 0.04065 -0.08551 -1.31681 D15 -0.95668 -0.00055 -0.13123 0.02908 -0.10216 -1.05883 D16 0.88802 0.00074 -0.12819 0.03822 -0.08995 0.79807 D17 1.16071 -0.00076 -0.13377 0.03004 -0.10375 1.05695 D18 3.00540 0.00053 -0.13073 0.03918 -0.09154 2.91386 Item Value Threshold Converged? Maximum Force 0.004546 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.200763 0.001800 NO RMS Displacement 0.064404 0.001200 NO Predicted change in Energy=-4.714868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181351 1.917627 -0.026531 2 1 0 -1.146033 1.840560 1.063683 3 1 0 -0.608704 2.778720 -0.375476 4 1 0 -2.213246 1.982365 -0.376379 5 6 0 1.242800 0.423348 -0.135037 6 1 0 1.732491 -0.476465 -0.514965 7 1 0 1.744503 1.310478 -0.526332 8 1 0 1.231919 0.429557 0.957988 9 6 0 -1.263060 -0.931428 0.074668 10 1 0 -0.893417 -1.856547 -0.371474 11 1 0 -1.040082 -0.894263 1.143859 12 1 0 -2.337431 -0.839770 -0.100725 13 16 0 -0.449549 0.439005 -0.813278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093505 0.000000 3 H 1.091406 1.800012 0.000000 4 H 1.091508 1.798007 1.791295 0.000000 5 C 2.849764 3.025218 3.005604 3.799083 0.000000 6 H 3.802725 4.018287 4.012091 4.651224 1.092614 7 H 3.029696 3.341308 2.777782 4.017175 1.091705 8 H 3.001251 2.767085 3.268729 4.007606 1.093096 9 C 2.852023 2.945465 3.794207 3.097819 2.856348 10 H 3.800826 3.973926 4.644004 4.059460 3.133248 11 H 3.049016 2.738048 3.998158 3.458673 2.929713 12 H 2.990863 3.155859 4.019633 2.838283 3.796669 13 S 1.827794 2.443856 2.385638 2.384002 1.823267 6 7 8 9 10 6 H 0.000000 7 H 1.787019 0.000000 8 H 1.800288 1.800548 0.000000 9 C 3.086743 3.799050 2.976148 0.000000 10 H 2.969950 4.124639 3.392756 1.091569 0.000000 11 H 3.257823 3.924836 2.636102 1.092827 1.801038 12 H 4.107048 4.633238 3.933488 1.092446 1.786706 13 S 2.385031 2.378166 2.442296 1.824372 2.379446 11 12 13 11 H 0.000000 12 H 1.798631 0.000000 13 S 2.440639 2.388952 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.183113 1.636802 0.263193 2 1 0 0.088733 1.565434 1.350278 3 1 0 1.167333 2.014804 -0.018931 4 1 0 -0.600171 2.273585 -0.151975 5 6 0 1.328076 -0.972833 0.267147 6 1 0 1.245552 -1.995525 -0.108480 7 1 0 2.272051 -0.533509 -0.061069 8 1 0 1.242973 -0.949412 1.356674 9 6 0 -1.510831 -0.657665 0.266306 10 1 0 -1.701287 -1.633552 -0.184130 11 1 0 -1.384960 -0.742192 1.348564 12 1 0 -2.326343 0.027365 0.023176 13 16 0 -0.000377 -0.004052 -0.520874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9057784 5.8776359 3.6554768 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7106871112 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682984475 A.U. after 13 cycles Convg = 0.2981D-08 -V/T = 2.0050 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 0.000384129 -0.001777201 0.000921672 2 1 0.000807225 -0.000587600 -0.001422570 3 1 -0.001107990 0.000538977 -0.000375665 4 1 0.000283260 0.001084872 -0.000345165 5 6 0.000296699 -0.000846686 0.000090693 6 1 0.000152991 0.000870314 0.000130932 7 1 0.000851472 -0.000576638 -0.000066640 8 1 -0.001030232 0.000231005 -0.001162047 9 6 0.000318553 -0.000440959 -0.000104933 10 1 -0.000676584 -0.000489783 0.000571922 11 1 0.000167254 0.000899489 -0.001042374 12 1 0.000623602 -0.000511795 -0.000623427 13 16 -0.001070380 0.001606002 0.003427600 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427600 RMS 0.000948926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001834090 RMS 0.000760734 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 DE= -5.05D-04 DEPred=-4.71D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D+00 1.0405D+00 Trust test= 1.07D+00 RLast= 3.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.02238 0.02351 0.04043 0.06592 Eigenvalues --- 0.08348 0.08391 0.08584 0.08834 0.08841 Eigenvalues --- 0.09697 0.14258 0.14504 0.15841 0.15981 Eigenvalues --- 0.15998 0.15999 0.16001 0.16155 0.16474 Eigenvalues --- 0.21414 0.27994 0.37060 0.37214 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37275 0.37557 Eigenvalues --- 0.41296 0.42378 0.42700 RFO step: Lambda=-1.35894744D-04 EMin= 2.79992083D-03 Quartic linear search produced a step of 0.19632. Iteration 1 RMS(Cart)= 0.00985720 RMS(Int)= 0.00006233 Iteration 2 RMS(Cart)= 0.00006339 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06643 -0.00134 -0.00104 -0.00137 -0.00241 2.06402 R2 2.06246 -0.00004 -0.00022 0.00052 0.00030 2.06276 R3 2.06265 -0.00010 -0.00015 0.00027 0.00012 2.06277 R4 3.45403 -0.00126 -0.00028 -0.00440 -0.00468 3.44935 R5 2.06474 -0.00069 -0.00082 -0.00064 -0.00146 2.06328 R6 2.06302 -0.00005 -0.00037 0.00063 0.00026 2.06328 R7 2.06565 -0.00115 -0.00105 -0.00103 -0.00208 2.06357 R8 3.44548 -0.00013 0.00189 -0.00280 -0.00091 3.44457 R9 2.06277 -0.00005 -0.00025 0.00061 0.00037 2.06313 R10 2.06514 -0.00096 -0.00113 -0.00073 -0.00186 2.06328 R11 2.06442 -0.00055 -0.00064 -0.00038 -0.00102 2.06340 R12 3.44756 -0.00038 0.00174 -0.00388 -0.00214 3.44542 A1 1.93630 0.00024 0.00057 -0.00035 0.00023 1.93653 A2 1.93293 0.00058 0.00168 0.00216 0.00385 1.93678 A3 1.93820 -0.00167 -0.00197 -0.00405 -0.00601 1.93219 A4 1.92491 -0.00136 -0.00279 -0.00698 -0.00978 1.91514 A5 1.86561 0.00112 0.00109 0.00477 0.00586 1.87147 A6 1.86348 0.00111 0.00137 0.00459 0.00596 1.86944 A7 1.91624 -0.00088 -0.00152 -0.00328 -0.00484 1.91140 A8 1.93568 0.00047 0.00018 0.00200 0.00219 1.93787 A9 1.86892 0.00069 0.00265 0.00231 0.00496 1.87387 A10 1.93731 0.00019 -0.00016 -0.00049 -0.00063 1.93668 A11 1.86111 0.00141 0.00217 0.00471 0.00687 1.86798 A12 1.94194 -0.00183 -0.00317 -0.00512 -0.00827 1.93366 A13 1.93864 0.00007 0.00013 -0.00053 -0.00038 1.93826 A14 1.91614 -0.00076 -0.00074 -0.00353 -0.00429 1.91185 A15 1.86158 0.00177 0.00160 0.00842 0.01002 1.87160 A16 1.93359 0.00066 0.00011 0.00246 0.00257 1.93616 A17 1.93870 -0.00166 -0.00351 -0.00419 -0.00769 1.93101 A18 1.87273 -0.00006 0.00255 -0.00257 -0.00003 1.87270 A19 1.79103 0.00025 0.00125 -0.00227 -0.00103 1.78999 A20 1.79225 0.00027 0.00129 -0.00130 -0.00003 1.79222 A21 1.79917 -0.00023 0.00228 -0.00288 -0.00061 1.79856 D1 -1.01576 0.00035 0.00339 0.00821 0.01160 -1.00417 D2 0.84738 0.00027 0.00657 0.00405 0.01062 0.85801 D3 1.09851 0.00037 0.00362 0.00843 0.01204 1.11055 D4 2.96166 0.00029 0.00680 0.00427 0.01107 2.97273 D5 -3.12458 -0.00008 0.00162 0.00505 0.00667 -3.11791 D6 -1.26144 -0.00016 0.00480 0.00089 0.00570 -1.25574 D7 3.08233 -0.00003 -0.01856 0.01125 -0.00732 3.07501 D8 1.22449 -0.00033 -0.02098 0.01422 -0.00678 1.21770 D9 -1.15036 -0.00001 -0.01796 0.01097 -0.00697 -1.15733 D10 -3.00820 -0.00031 -0.02038 0.01393 -0.00643 -3.01463 D11 0.96448 0.00005 -0.01861 0.01037 -0.00824 0.95625 D12 -0.89335 -0.00025 -0.02103 0.01334 -0.00770 -0.90106 D13 3.10947 0.00008 -0.01918 0.03237 0.01320 3.12267 D14 -1.31681 0.00037 -0.01679 0.02867 0.01190 -1.30491 D15 -1.05883 0.00031 -0.02006 0.03460 0.01453 -1.04430 D16 0.79807 0.00060 -0.01766 0.03090 0.01324 0.81131 D17 1.05695 0.00010 -0.02037 0.03348 0.01309 1.07005 D18 2.91386 0.00038 -0.01797 0.02978 0.01180 2.92565 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.030025 0.001800 NO RMS Displacement 0.009856 0.001200 NO Predicted change in Energy=-8.331159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179723 1.915481 -0.024098 2 1 0 -1.130145 1.834867 1.064025 3 1 0 -0.618166 2.782315 -0.377320 4 1 0 -2.214789 1.983496 -0.364009 5 6 0 1.241302 0.423083 -0.136750 6 1 0 1.732575 -0.477749 -0.509932 7 1 0 1.751505 1.305510 -0.528069 8 1 0 1.221734 0.435140 0.955004 9 6 0 -1.262925 -0.930883 0.071037 10 1 0 -0.890211 -1.861257 -0.361898 11 1 0 -1.045781 -0.880990 1.139903 12 1 0 -2.335797 -0.846257 -0.113470 13 16 0 -0.450740 0.440434 -0.814423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092231 0.000000 3 H 1.091565 1.799238 0.000000 4 H 1.091571 1.799395 1.785355 0.000000 5 C 2.846279 3.009776 3.013548 3.798829 0.000000 6 H 3.800667 4.002587 4.021391 4.654106 1.091839 7 H 3.036140 3.334500 2.796250 4.027166 1.091840 8 H 2.986142 2.739061 3.266427 3.993356 1.091995 9 C 2.849168 2.941603 3.795336 3.096597 2.854392 10 H 3.802851 3.968899 4.651560 4.066526 3.132451 11 H 3.032010 2.718226 3.988060 3.440001 2.925952 12 H 2.995278 3.166783 4.023233 2.843398 3.795709 13 S 1.825320 2.436103 2.388199 2.386584 1.822786 6 7 8 9 10 6 H 0.000000 7 H 1.783452 0.000000 8 H 1.800101 1.799363 0.000000 9 C 3.084782 3.800943 2.970009 0.000000 10 H 2.969009 4.127310 3.386441 1.091762 0.000000 11 H 3.256351 3.922718 2.628309 1.091841 1.800149 12 H 4.104222 4.637675 3.929332 1.091906 1.783722 13 S 2.388020 2.383324 2.434763 1.823237 2.386566 11 12 13 11 H 0.000000 12 H 1.798970 0.000000 13 S 2.433028 2.387541 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.251012 1.625109 0.263613 2 1 0 0.164447 1.547921 1.349669 3 1 0 1.244643 1.972769 -0.025081 4 1 0 -0.506981 2.297846 -0.141848 5 6 0 1.285810 -1.026398 0.266074 6 1 0 1.160684 -2.047028 -0.101038 7 1 0 2.250700 -0.635944 -0.063542 8 1 0 1.199793 -0.987921 1.353996 9 6 0 -1.535677 -0.594236 0.266263 10 1 0 -1.768621 -1.567920 -0.169192 11 1 0 -1.409038 -0.668584 1.348184 12 1 0 -2.324797 0.116967 0.013796 13 16 0 -0.001106 -0.003435 -0.521290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9159086 5.8834633 3.6610161 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8298173101 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683104760 A.U. after 10 cycles Convg = 0.5548D-08 -V/T = 2.0050 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 0.000079686 -0.000725403 0.000616131 2 1 0.000316964 -0.000137288 -0.000515450 3 1 -0.000365492 0.000054468 -0.000316543 4 1 0.000129510 0.000276619 -0.000086237 5 6 0.000322298 -0.000297851 0.000194106 6 1 -0.000108078 0.000157944 0.000031751 7 1 0.000166022 -0.000317499 -0.000144506 8 1 -0.000376402 0.000073960 -0.000425197 9 6 0.000234466 -0.000366185 0.000186838 10 1 -0.000072869 0.000091895 0.000200828 11 1 -0.000150212 0.000392858 -0.000302801 12 1 0.000238707 -0.000179710 -0.000391091 13 16 -0.000414600 0.000976191 0.000952171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976191 RMS 0.000365152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000606823 RMS 0.000260437 Search for a local minimum. Step number 17 out of a maximum of 61 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 15 16 17 DE= -1.20D-04 DEPred=-8.33D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 5.04D-02 DXNew= 5.0454D+00 1.5112D-01 Trust test= 1.44D+00 RLast= 5.04D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.01454 0.02354 0.04039 0.06563 Eigenvalues --- 0.08351 0.08407 0.08526 0.08791 0.08842 Eigenvalues --- 0.09757 0.14356 0.14683 0.15888 0.15962 Eigenvalues --- 0.15997 0.16000 0.16076 0.16138 0.16372 Eigenvalues --- 0.20914 0.28913 0.37071 0.37208 0.37230 Eigenvalues --- 0.37230 0.37242 0.37255 0.37274 0.37551 Eigenvalues --- 0.39899 0.42380 0.42692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.37582622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65887 -0.65887 Iteration 1 RMS(Cart)= 0.01938933 RMS(Int)= 0.00030781 Iteration 2 RMS(Cart)= 0.00031739 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06402 -0.00048 -0.00159 -0.00063 -0.00222 2.06180 R2 2.06276 -0.00005 0.00020 -0.00026 -0.00007 2.06269 R3 2.06277 -0.00008 0.00008 -0.00024 -0.00016 2.06261 R4 3.44935 -0.00061 -0.00308 0.00024 -0.00284 3.44651 R5 2.06328 -0.00019 -0.00096 -0.00020 -0.00116 2.06211 R6 2.06328 -0.00012 0.00017 -0.00054 -0.00037 2.06290 R7 2.06357 -0.00042 -0.00137 -0.00060 -0.00198 2.06160 R8 3.44457 -0.00012 -0.00060 0.00066 0.00006 3.44463 R9 2.06313 -0.00018 0.00024 -0.00066 -0.00042 2.06271 R10 2.06328 -0.00032 -0.00123 -0.00048 -0.00171 2.06157 R11 2.06340 -0.00018 -0.00067 -0.00019 -0.00086 2.06254 R12 3.44542 -0.00023 -0.00141 -0.00016 -0.00157 3.44385 A1 1.93653 0.00019 0.00015 0.00161 0.00177 1.93830 A2 1.93678 0.00022 0.00254 0.00143 0.00397 1.94075 A3 1.93219 -0.00045 -0.00396 0.00088 -0.00307 1.92912 A4 1.91514 -0.00037 -0.00644 -0.00087 -0.00731 1.90782 A5 1.87147 0.00010 0.00386 -0.00288 0.00098 1.87245 A6 1.86944 0.00030 0.00393 -0.00040 0.00353 1.87297 A7 1.91140 -0.00016 -0.00319 0.00016 -0.00304 1.90836 A8 1.93787 0.00023 0.00145 0.00040 0.00185 1.93973 A9 1.87387 -0.00002 0.00327 -0.00162 0.00164 1.87552 A10 1.93668 0.00020 -0.00041 0.00190 0.00150 1.93818 A11 1.86798 0.00033 0.00453 -0.00076 0.00377 1.87175 A12 1.93366 -0.00059 -0.00545 -0.00023 -0.00568 1.92799 A13 1.93826 0.00016 -0.00025 0.00212 0.00188 1.94014 A14 1.91185 -0.00012 -0.00283 -0.00003 -0.00286 1.90899 A15 1.87160 0.00025 0.00660 -0.00298 0.00362 1.87523 A16 1.93616 0.00025 0.00170 0.00076 0.00245 1.93861 A17 1.93101 -0.00038 -0.00507 0.00085 -0.00421 1.92679 A18 1.87270 -0.00017 -0.00002 -0.00095 -0.00097 1.87173 A19 1.78999 0.00026 -0.00068 0.00299 0.00231 1.79230 A20 1.79222 0.00003 -0.00002 0.00116 0.00113 1.79335 A21 1.79856 -0.00023 -0.00040 0.00027 -0.00013 1.79843 D1 -1.00417 0.00028 0.00764 0.00404 0.01168 -0.99249 D2 0.85801 0.00012 0.00700 0.00558 0.01258 0.87059 D3 1.11055 0.00031 0.00793 0.00471 0.01264 1.12319 D4 2.97273 0.00015 0.00729 0.00625 0.01354 2.98626 D5 -3.11791 0.00008 0.00440 0.00202 0.00642 -3.11149 D6 -1.25574 -0.00008 0.00376 0.00356 0.00733 -1.24841 D7 3.07501 -0.00011 -0.00482 0.01330 0.00847 3.08347 D8 1.21770 -0.00016 -0.00447 0.01106 0.00658 1.22429 D9 -1.15733 -0.00014 -0.00459 0.01227 0.00769 -1.14963 D10 -3.01463 -0.00019 -0.00424 0.01004 0.00581 -3.00882 D11 0.95625 -0.00003 -0.00543 0.01398 0.00855 0.96480 D12 -0.90106 -0.00008 -0.00507 0.01174 0.00666 -0.89439 D13 3.12267 0.00008 0.00870 0.02882 0.03752 -3.12299 D14 -1.30491 0.00030 0.00784 0.03245 0.04030 -1.26461 D15 -1.04430 0.00021 0.00958 0.03003 0.03960 -1.00470 D16 0.81131 0.00043 0.00872 0.03366 0.04237 0.85368 D17 1.07005 0.00019 0.00863 0.03087 0.03949 1.10954 D18 2.92565 0.00040 0.00777 0.03450 0.04227 2.96792 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.059410 0.001800 NO RMS Displacement 0.019387 0.001200 NO Predicted change in Energy=-4.662763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178372 1.916527 -0.018928 2 1 0 -1.114020 1.837035 1.067325 3 1 0 -0.625945 2.785112 -0.381998 4 1 0 -2.216542 1.985353 -0.348784 5 6 0 1.241204 0.419705 -0.141005 6 1 0 1.732653 -0.476289 -0.523683 7 1 0 1.753153 1.304461 -0.524146 8 1 0 1.219540 0.421112 0.949729 9 6 0 -1.264408 -0.929385 0.071121 10 1 0 -0.866542 -1.860865 -0.335700 11 1 0 -1.076047 -0.855626 1.143138 12 1 0 -2.332437 -0.866878 -0.144909 13 16 0 -0.453397 0.442926 -0.812161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091057 0.000000 3 H 1.091529 1.799335 0.000000 4 H 1.091484 1.800810 1.780651 0.000000 5 C 2.847759 3.002660 3.023156 3.801373 0.000000 6 H 3.801896 3.998290 4.027381 4.656868 1.091224 7 H 3.037056 3.322213 2.805822 4.031481 1.091642 8 H 2.987397 2.732063 3.281433 3.992448 1.090950 9 C 2.848636 2.944167 3.796108 3.094928 2.853618 10 H 3.803456 3.962852 4.652433 4.076281 3.111511 11 H 3.007607 2.693996 3.972858 3.405542 2.940263 12 H 3.015805 3.203935 4.037989 2.861856 3.798187 13 S 1.823816 2.431549 2.387602 2.387986 1.822817 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 1.799876 1.799265 0.000000 9 C 3.088926 3.801327 2.960707 0.000000 10 H 2.950967 4.113102 3.348355 1.091538 0.000000 11 H 3.288006 3.930672 2.633854 1.090936 1.800378 12 H 4.101340 4.642260 3.933661 1.091450 1.781365 13 S 2.388932 2.386222 2.429701 1.822406 2.388548 11 12 13 11 H 0.000000 12 H 1.799363 0.000000 13 S 2.428400 2.385708 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.131514 1.638957 0.263849 2 1 0 0.062678 1.551364 1.349204 3 1 0 1.091074 2.064716 -0.035164 4 1 0 -0.676578 2.255177 -0.134394 5 6 0 1.356753 -0.931746 0.264998 6 1 0 1.311408 -1.955959 -0.108769 7 1 0 2.292636 -0.470720 -0.056342 8 1 0 1.259338 -0.904683 1.351253 9 6 0 -1.487814 -0.704651 0.265465 10 1 0 -1.628982 -1.708276 -0.139831 11 1 0 -1.368774 -0.730863 1.349570 12 1 0 -2.332688 -0.076083 -0.021502 13 16 0 -0.000802 -0.002502 -0.519994 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9163256 5.8919596 3.6608988 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8932662271 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683176846 A.U. after 10 cycles Convg = 0.6016D-08 -V/T = 2.0050 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 0.000173081 -0.000306087 -0.000049379 2 1 0.000035954 0.000142142 0.000201784 3 1 0.000139952 -0.000049691 -0.000116591 4 1 -0.000086155 -0.000340001 0.000160364 5 6 -0.000111232 0.000057991 0.000171584 6 1 -0.000216096 -0.000381249 -0.000010422 7 1 -0.000118468 0.000007688 -0.000130954 8 1 0.000148508 0.000067787 0.000336182 9 6 0.000189338 -0.000157064 -0.000063635 10 1 0.000321167 0.000133183 0.000061351 11 1 -0.000220376 -0.000028998 0.000372477 12 1 -0.000133410 -0.000011239 -0.000151452 13 16 -0.000122263 0.000865539 -0.000781309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865539 RMS 0.000256890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000475348 RMS 0.000216893 Search for a local minimum. Step number 18 out of a maximum of 61 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 15 16 17 18 DE= -7.21D-05 DEPred=-4.66D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D+00 3.1522D-01 Trust test= 1.55D+00 RLast= 1.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00826 0.02352 0.04081 0.06588 Eigenvalues --- 0.08390 0.08450 0.08649 0.08799 0.08818 Eigenvalues --- 0.09820 0.14526 0.14576 0.15863 0.15977 Eigenvalues --- 0.15997 0.16002 0.16040 0.16217 0.16468 Eigenvalues --- 0.25022 0.29502 0.37053 0.37227 0.37230 Eigenvalues --- 0.37233 0.37241 0.37263 0.37275 0.38623 Eigenvalues --- 0.41108 0.42692 0.45686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-7.38264950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57961 -0.57824 -0.00137 Iteration 1 RMS(Cart)= 0.01910184 RMS(Int)= 0.00029226 Iteration 2 RMS(Cart)= 0.00030191 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06180 0.00020 -0.00129 0.00014 -0.00114 2.06065 R2 2.06269 0.00007 -0.00004 0.00029 0.00025 2.06294 R3 2.06261 0.00001 -0.00009 0.00006 -0.00004 2.06257 R4 3.44651 -0.00046 -0.00165 -0.00202 -0.00368 3.44284 R5 2.06211 0.00023 -0.00068 0.00044 -0.00024 2.06188 R6 2.06290 -0.00001 -0.00022 0.00005 -0.00017 2.06274 R7 2.06160 0.00032 -0.00115 0.00067 -0.00048 2.06111 R8 3.44463 -0.00015 0.00003 -0.00051 -0.00048 3.44415 R9 2.06271 -0.00003 -0.00024 0.00009 -0.00015 2.06256 R10 2.06157 0.00033 -0.00099 0.00068 -0.00032 2.06125 R11 2.06254 0.00016 -0.00050 0.00035 -0.00015 2.06239 R12 3.44385 0.00009 -0.00091 -0.00003 -0.00094 3.44291 A1 1.93830 0.00000 0.00103 -0.00016 0.00087 1.93917 A2 1.94075 -0.00005 0.00231 -0.00021 0.00210 1.94285 A3 1.92912 0.00024 -0.00179 -0.00021 -0.00200 1.92712 A4 1.90782 0.00029 -0.00425 0.00084 -0.00341 1.90441 A5 1.87245 -0.00024 0.00058 0.00011 0.00069 1.87314 A6 1.87297 -0.00025 0.00206 -0.00036 0.00170 1.87467 A7 1.90836 0.00027 -0.00177 0.00049 -0.00128 1.90708 A8 1.93973 0.00001 0.00108 -0.00019 0.00089 1.94061 A9 1.87552 -0.00048 0.00096 -0.00229 -0.00133 1.87418 A10 1.93818 0.00003 0.00087 0.00012 0.00100 1.93918 A11 1.87175 -0.00021 0.00219 0.00088 0.00307 1.87482 A12 1.92799 0.00035 -0.00330 0.00095 -0.00235 1.92564 A13 1.94014 -0.00001 0.00109 -0.00069 0.00041 1.94055 A14 1.90899 0.00018 -0.00166 0.00000 -0.00166 1.90733 A15 1.87523 -0.00036 0.00211 -0.00023 0.00189 1.87711 A16 1.93861 -0.00009 0.00142 -0.00030 0.00113 1.93974 A17 1.92679 0.00036 -0.00245 0.00064 -0.00181 1.92498 A18 1.87173 -0.00008 -0.00056 0.00061 0.00005 1.87178 A19 1.79230 0.00003 0.00134 -0.00072 0.00061 1.79291 A20 1.79335 0.00000 0.00066 -0.00024 0.00042 1.79377 A21 1.79843 -0.00035 -0.00008 -0.00352 -0.00360 1.79483 D1 -0.99249 0.00030 0.00678 0.00995 0.01673 -0.97576 D2 0.87059 -0.00006 0.00731 0.00589 0.01320 0.88378 D3 1.12319 0.00029 0.00734 0.00970 0.01704 1.14023 D4 2.98626 -0.00007 0.00786 0.00565 0.01351 2.99977 D5 -3.11149 0.00037 0.00373 0.01056 0.01429 -3.09719 D6 -1.24841 0.00001 0.00425 0.00650 0.01076 -1.23766 D7 3.08347 -0.00019 0.00490 -0.00425 0.00065 3.08412 D8 1.22429 -0.00009 0.00381 -0.00270 0.00110 1.22539 D9 -1.14963 -0.00023 0.00445 -0.00440 0.00005 -1.14958 D10 -3.00882 -0.00013 0.00336 -0.00286 0.00050 -3.00832 D11 0.96480 -0.00011 0.00494 -0.00315 0.00180 0.96659 D12 -0.89439 -0.00002 0.00385 -0.00160 0.00225 -0.89214 D13 -3.12299 0.00022 0.02177 0.01728 0.03905 -3.08395 D14 -1.26461 0.00015 0.02337 0.01536 0.03873 -1.22587 D15 -1.00470 0.00020 0.02297 0.01668 0.03965 -0.96506 D16 0.85368 0.00013 0.02458 0.01476 0.03934 0.89302 D17 1.10954 0.00025 0.02291 0.01708 0.03999 1.14953 D18 2.96792 0.00017 0.02452 0.01516 0.03968 3.00760 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.057417 0.001800 NO RMS Displacement 0.019101 0.001200 NO Predicted change in Energy=-2.739653D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176346 1.917896 -0.014105 2 1 0 -1.094948 1.839892 1.070503 3 1 0 -0.634157 2.788766 -0.387384 4 1 0 -2.219017 1.983594 -0.330044 5 6 0 1.238835 0.416591 -0.144125 6 1 0 1.726224 -0.479112 -0.532278 7 1 0 1.755469 1.300505 -0.522639 8 1 0 1.216016 0.411857 0.946320 9 6 0 -1.264438 -0.926717 0.069489 10 1 0 -0.840566 -1.857383 -0.311918 11 1 0 -1.104602 -0.832124 1.144327 12 1 0 -2.327293 -0.887828 -0.175292 13 16 0 -0.456337 0.447250 -0.812855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090452 0.000000 3 H 1.091660 1.799479 0.000000 4 H 1.091466 1.801587 1.778587 0.000000 5 C 2.846738 2.991262 3.032241 3.800895 0.000000 6 H 3.799876 3.988195 4.033785 4.655185 1.091098 7 H 3.038966 3.309670 2.818426 4.037355 1.091553 8 H 2.985626 2.719423 3.294177 3.987344 1.090694 9 C 2.847204 2.947013 3.796156 3.088812 2.848944 10 H 3.801864 3.955458 4.651344 4.080878 3.085939 11 H 2.984915 2.673054 3.959584 3.368080 2.951456 12 H 3.036898 3.242089 4.053276 2.877627 3.797334 13 S 1.821871 2.427821 2.386492 2.387572 1.822566 6 7 8 9 10 6 H 0.000000 7 H 1.779884 0.000000 8 H 1.800109 1.799597 0.000000 9 C 3.083266 3.798812 2.951824 0.000000 10 H 2.921745 4.093416 3.310913 1.091457 0.000000 11 H 3.308956 3.937879 2.640447 1.090767 1.800423 12 H 4.089680 4.645255 3.937288 1.091371 1.780185 13 S 2.387560 2.388378 2.427491 1.821907 2.389541 11 12 13 11 H 0.000000 12 H 1.799853 0.000000 13 S 2.426440 2.385246 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.296718 1.616196 0.265238 2 1 0 0.233601 1.529068 1.350369 3 1 0 1.288299 1.951002 -0.045234 4 1 0 -0.452038 2.309898 -0.121337 5 6 0 1.252903 -1.065151 0.264689 6 1 0 1.102765 -2.077954 -0.112384 7 1 0 2.233073 -0.704346 -0.052446 8 1 0 1.153795 -1.029936 1.350301 9 6 0 -1.549342 -0.551437 0.265241 10 1 0 -1.771225 -1.551862 -0.110520 11 1 0 -1.443163 -0.552682 1.350827 12 1 0 -2.335633 0.135485 -0.052524 13 16 0 -0.000697 -0.000395 -0.520504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9146460 5.9055301 3.6664913 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9835223344 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683207960 A.U. after 10 cycles Convg = 0.3062D-08 -V/T = 2.0049 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 0.000084806 0.000408190 -0.000357056 2 1 -0.000190547 0.000372015 0.000687483 3 1 0.000302962 -0.000148144 0.000020383 4 1 -0.000198594 -0.000524962 0.000307382 5 6 -0.000142494 0.000065962 0.000022160 6 1 -0.000152104 -0.000487780 0.000066118 7 1 -0.000277048 0.000152696 -0.000117032 8 1 0.000394765 0.000073911 0.000415155 9 6 -0.000173276 0.000109531 -0.000057477 10 1 0.000451143 0.000163154 -0.000042319 11 1 -0.000223346 -0.000240761 0.000438175 12 1 -0.000193981 0.000122020 0.000014034 13 16 0.000317714 -0.000065832 -0.001397007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397007 RMS 0.000354351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000753334 RMS 0.000307178 Search for a local minimum. Step number 19 out of a maximum of 61 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 15 16 17 18 19 DE= -3.11D-05 DEPred=-2.74D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D+00 3.0974D-01 Trust test= 1.14D+00 RLast= 1.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00601 0.02352 0.04132 0.06663 Eigenvalues --- 0.08428 0.08452 0.08663 0.08788 0.08808 Eigenvalues --- 0.09909 0.14413 0.14505 0.15867 0.15972 Eigenvalues --- 0.15998 0.16004 0.16027 0.16285 0.16586 Eigenvalues --- 0.27528 0.27960 0.37087 0.37226 0.37231 Eigenvalues --- 0.37233 0.37237 0.37261 0.37337 0.38364 Eigenvalues --- 0.42607 0.42776 0.46907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-8.68712315D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74237 -0.83280 -0.21840 0.30884 Iteration 1 RMS(Cart)= 0.01338263 RMS(Int)= 0.00012720 Iteration 2 RMS(Cart)= 0.00013131 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06065 0.00065 0.00009 0.00067 0.00077 2.06142 R2 2.06294 0.00002 0.00010 -0.00017 -0.00007 2.06286 R3 2.06257 0.00007 -0.00005 0.00014 0.00009 2.06266 R4 3.44284 0.00039 -0.00103 0.00049 -0.00054 3.44229 R5 2.06188 0.00030 0.00038 -0.00009 0.00029 2.06216 R6 2.06274 0.00004 -0.00017 0.00006 -0.00011 2.06262 R7 2.06111 0.00041 0.00046 -0.00036 0.00011 2.06122 R8 3.44415 -0.00001 -0.00008 -0.00013 -0.00021 3.44394 R9 2.06256 0.00006 -0.00019 0.00021 0.00002 2.06258 R10 2.06125 0.00037 0.00049 -0.00032 0.00017 2.06142 R11 2.06239 0.00019 0.00028 -0.00029 -0.00001 2.06238 R12 3.44291 0.00009 0.00010 -0.00035 -0.00025 3.44266 A1 1.93917 -0.00016 0.00041 -0.00076 -0.00035 1.93881 A2 1.94285 -0.00032 0.00001 -0.00158 -0.00158 1.94127 A3 1.92712 0.00075 0.00065 0.00194 0.00258 1.92970 A4 1.90441 0.00051 0.00115 -0.00002 0.00113 1.90554 A5 1.87314 -0.00035 -0.00138 0.00089 -0.00050 1.87264 A6 1.87467 -0.00044 -0.00090 -0.00037 -0.00127 1.87340 A7 1.90708 0.00039 0.00082 0.00023 0.00106 1.90814 A8 1.94061 -0.00017 -0.00019 -0.00029 -0.00048 1.94013 A9 1.87418 -0.00033 -0.00267 0.00100 -0.00167 1.87251 A10 1.93918 -0.00007 0.00080 -0.00056 0.00022 1.93940 A11 1.87482 -0.00054 -0.00018 -0.00061 -0.00080 1.87402 A12 1.92564 0.00071 0.00133 0.00028 0.00160 1.92724 A13 1.94055 -0.00006 0.00025 -0.00052 -0.00028 1.94027 A14 1.90733 0.00033 0.00035 0.00038 0.00074 1.90806 A15 1.87711 -0.00069 -0.00202 -0.00048 -0.00251 1.87460 A16 1.93974 -0.00020 -0.00018 0.00046 0.00028 1.94002 A17 1.92498 0.00068 0.00141 0.00044 0.00185 1.92683 A18 1.87178 -0.00008 0.00013 -0.00030 -0.00016 1.87162 A19 1.79291 -0.00005 0.00056 0.00083 0.00140 1.79431 A20 1.79377 -0.00012 0.00022 0.00035 0.00057 1.79434 A21 1.79483 -0.00001 -0.00247 0.00144 -0.00103 1.79380 D1 -0.97576 0.00006 0.00778 0.00566 0.01344 -0.96232 D2 0.88378 0.00000 0.00538 0.00756 0.01294 0.89672 D3 1.14023 0.00009 0.00779 0.00643 0.01422 1.15446 D4 2.99977 0.00002 0.00539 0.00833 0.01372 3.01349 D5 -3.09719 0.00027 0.00797 0.00667 0.01463 -3.08256 D6 -1.23766 0.00021 0.00556 0.00857 0.01413 -1.22353 D7 3.08412 -0.00018 0.00198 -0.00945 -0.00747 3.07666 D8 1.22539 -0.00004 0.00232 -0.01052 -0.00819 1.21720 D9 -1.14958 -0.00018 0.00149 -0.00898 -0.00750 -1.15709 D10 -3.00832 -0.00004 0.00184 -0.01005 -0.00822 -3.01654 D11 0.96659 -0.00019 0.00310 -0.00989 -0.00678 0.95981 D12 -0.89214 -0.00004 0.00345 -0.01095 -0.00750 -0.89964 D13 -3.08395 0.00017 0.02152 0.00302 0.02453 -3.05941 D14 -1.22587 0.00007 0.02143 0.00446 0.02589 -1.19999 D15 -0.96506 0.00007 0.02136 0.00235 0.02372 -0.94134 D16 0.89302 -0.00003 0.02128 0.00378 0.02507 0.91809 D17 1.14953 0.00018 0.02207 0.00298 0.02505 1.17457 D18 3.00760 0.00008 0.02199 0.00441 0.02640 3.03400 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.041852 0.001800 NO RMS Displacement 0.013383 0.001200 NO Predicted change in Energy=-1.092125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175215 1.919822 -0.009679 2 1 0 -1.082649 1.847804 1.074857 3 1 0 -0.641656 2.791907 -0.392325 4 1 0 -2.221845 1.977782 -0.313990 5 6 0 1.238544 0.414311 -0.145291 6 1 0 1.719609 -0.485898 -0.531328 7 1 0 1.758316 1.294305 -0.528441 8 1 0 1.218743 0.413376 0.945279 9 6 0 -1.265302 -0.925241 0.067052 10 1 0 -0.822571 -1.852638 -0.300683 11 1 0 -1.126131 -0.822246 1.144082 12 1 0 -2.323848 -0.900670 -0.197440 13 16 0 -0.457156 0.450575 -0.812094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090859 0.000000 3 H 1.091621 1.799564 0.000000 4 H 1.091512 1.800987 1.779307 0.000000 5 C 2.848014 2.988578 3.041240 3.800946 0.000000 6 H 3.799949 3.984802 4.042140 4.653172 1.091249 7 H 3.044009 3.308778 2.832173 4.044108 1.091493 8 H 2.985357 2.714918 3.302677 3.983813 1.090750 9 C 2.847524 2.956148 3.796993 3.080213 2.847585 10 H 3.800066 3.956390 4.648971 4.078022 3.067802 11 H 2.975317 2.671301 3.956939 3.341664 2.963654 12 H 3.051195 3.273137 4.062374 2.882616 3.797701 13 S 1.821583 2.429830 2.385808 2.386335 1.822455 6 7 8 9 10 6 H 0.000000 7 H 1.780626 0.000000 8 H 1.799980 1.799730 0.000000 9 C 3.075838 3.797798 2.955277 0.000000 10 H 2.895489 4.076286 3.294573 1.091469 0.000000 11 H 3.319393 3.949324 2.657954 1.090858 1.800335 12 H 4.078365 4.646670 3.947464 1.091365 1.780655 13 S 2.386235 2.387605 2.428658 1.821776 2.387438 11 12 13 11 H 0.000000 12 H 1.800099 0.000000 13 S 2.427803 2.384995 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.628351 -0.224890 0.265287 2 1 0 1.539394 -0.179038 1.351545 3 1 0 2.012646 -1.194569 -0.056702 4 1 0 2.282930 0.563244 -0.111235 5 6 0 -1.009804 -1.297888 0.264640 6 1 0 -2.029155 -1.185450 -0.108332 7 1 0 -0.611027 -2.261124 -0.058638 8 1 0 -0.975147 -1.202690 1.350675 9 6 0 -0.619712 1.522851 0.264971 10 1 0 -1.638168 1.683480 -0.093152 11 1 0 -0.594543 1.427873 1.351395 12 1 0 0.015706 2.343062 -0.073520 13 16 0 0.000272 0.000298 -0.520089 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9114724 5.9099098 3.6663419 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9884902119 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683230226 A.U. after 13 cycles Convg = 0.4912D-08 -V/T = 2.0049 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 -0.000058718 0.000410925 -0.000198057 2 1 -0.000071579 0.000178430 0.000383935 3 1 0.000225996 -0.000068687 0.000006146 4 1 -0.000143730 -0.000383549 0.000230406 5 6 -0.000130524 0.000042022 -0.000047599 6 1 -0.000070215 -0.000324755 0.000070244 7 1 -0.000149554 0.000144910 -0.000084127 8 1 0.000270032 0.000078723 0.000413489 9 6 -0.000153057 0.000005204 -0.000173925 10 1 0.000278180 0.000042636 -0.000003418 11 1 -0.000108752 -0.000178391 0.000341559 12 1 -0.000205460 0.000056796 0.000060172 13 16 0.000317380 -0.000004265 -0.000998827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998827 RMS 0.000255715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000476291 RMS 0.000202625 Search for a local minimum. Step number 20 out of a maximum of 61 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 15 16 17 18 19 20 DE= -2.23D-05 DEPred=-1.09D-05 R= 2.04D+00 SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.0454D+00 2.1887D-01 Trust test= 2.04D+00 RLast= 7.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00393 0.02374 0.04237 0.06638 Eigenvalues --- 0.08297 0.08432 0.08573 0.08797 0.08848 Eigenvalues --- 0.09975 0.14424 0.14602 0.15898 0.15994 Eigenvalues --- 0.16001 0.16054 0.16105 0.16408 0.16763 Eigenvalues --- 0.19630 0.28789 0.37099 0.37127 0.37232 Eigenvalues --- 0.37235 0.37238 0.37264 0.37368 0.37543 Eigenvalues --- 0.40836 0.42706 0.42873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.83912122D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.52792 -1.49423 -0.83712 1.29284 -0.48940 Iteration 1 RMS(Cart)= 0.01748143 RMS(Int)= 0.00018666 Iteration 2 RMS(Cart)= 0.00019507 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06142 0.00037 0.00174 -0.00073 0.00101 2.06243 R2 2.06286 0.00005 0.00009 -0.00004 0.00006 2.06292 R3 2.06266 0.00005 0.00032 -0.00019 0.00013 2.06279 R4 3.44229 0.00033 -0.00096 0.00189 0.00093 3.44322 R5 2.06216 0.00021 0.00065 -0.00011 0.00054 2.06270 R6 2.06262 0.00007 0.00025 -0.00015 0.00010 2.06272 R7 2.06122 0.00041 0.00071 0.00017 0.00088 2.06210 R8 3.44394 0.00005 -0.00083 0.00171 0.00088 3.44482 R9 2.06258 0.00008 0.00055 -0.00040 0.00015 2.06273 R10 2.06142 0.00030 0.00071 -0.00018 0.00054 2.06196 R11 2.06238 0.00019 0.00017 0.00011 0.00028 2.06266 R12 3.44266 0.00024 -0.00020 0.00212 0.00193 3.44458 A1 1.93881 -0.00007 -0.00182 0.00159 -0.00022 1.93859 A2 1.94127 -0.00016 -0.00365 0.00144 -0.00221 1.93906 A3 1.92970 0.00035 0.00341 -0.00190 0.00151 1.93122 A4 1.90554 0.00037 0.00270 0.00036 0.00306 1.90860 A5 1.87264 -0.00021 0.00134 -0.00166 -0.00032 1.87233 A6 1.87340 -0.00027 -0.00181 0.00002 -0.00178 1.87162 A7 1.90814 0.00024 0.00165 0.00039 0.00202 1.91016 A8 1.94013 -0.00013 -0.00113 0.00041 -0.00070 1.93943 A9 1.87251 -0.00018 -0.00149 -0.00030 -0.00179 1.87072 A10 1.93940 -0.00007 -0.00114 0.00146 0.00033 1.93973 A11 1.87402 -0.00035 -0.00078 -0.00118 -0.00196 1.87206 A12 1.92724 0.00048 0.00288 -0.00088 0.00201 1.92925 A13 1.94027 -0.00009 -0.00211 0.00110 -0.00100 1.93927 A14 1.90806 0.00018 0.00126 0.00050 0.00176 1.90982 A15 1.87460 -0.00036 -0.00178 -0.00101 -0.00278 1.87182 A16 1.94002 -0.00017 -0.00024 -0.00005 -0.00030 1.93973 A17 1.92683 0.00041 0.00238 -0.00032 0.00207 1.92890 A18 1.87162 0.00003 0.00052 -0.00029 0.00022 1.87184 A19 1.79431 -0.00011 -0.00020 0.00032 0.00011 1.79442 A20 1.79434 -0.00005 -0.00004 -0.00013 -0.00017 1.79417 A21 1.79380 0.00002 -0.00189 0.00070 -0.00118 1.79262 D1 -0.96232 0.00005 0.01739 0.00546 0.02285 -0.93947 D2 0.89672 0.00003 0.01530 0.00627 0.02157 0.91829 D3 1.15446 0.00004 0.01804 0.00523 0.02328 1.17773 D4 3.01349 0.00001 0.01596 0.00604 0.02199 3.03549 D5 -3.08256 0.00022 0.02094 0.00482 0.02577 -3.05679 D6 -1.22353 0.00019 0.01886 0.00563 0.02449 -1.19904 D7 3.07666 -0.00013 -0.02177 -0.00887 -0.03066 3.04600 D8 1.21720 -0.00004 -0.02108 -0.00905 -0.03015 1.18705 D9 -1.15709 -0.00012 -0.02105 -0.00918 -0.03022 -1.18731 D10 -3.01654 -0.00004 -0.02036 -0.00936 -0.02971 -3.04625 D11 0.95981 -0.00014 -0.02120 -0.00867 -0.02986 0.92995 D12 -0.89964 -0.00006 -0.02051 -0.00884 -0.02935 -0.92899 D13 -3.05941 0.00014 0.01511 -0.00297 0.01215 -3.04727 D14 -1.19999 0.00001 0.01430 -0.00245 0.01186 -1.18813 D15 -0.94134 0.00005 0.01287 -0.00245 0.01041 -0.93093 D16 0.91809 -0.00009 0.01206 -0.00193 0.01012 0.92821 D17 1.17457 0.00010 0.01429 -0.00289 0.01141 1.18598 D18 3.03400 -0.00004 0.01348 -0.00237 0.01112 3.04512 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.046533 0.001800 NO RMS Displacement 0.017485 0.001200 NO Predicted change in Energy=-1.694210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174487 1.921561 -0.004356 2 1 0 -1.064076 1.856161 1.079466 3 1 0 -0.655505 2.796828 -0.399663 4 1 0 -2.227069 1.965375 -0.290194 5 6 0 1.238873 0.414049 -0.143239 6 1 0 1.707775 -0.501449 -0.508541 7 1 0 1.767883 1.279303 -0.546917 8 1 0 1.220100 0.438000 0.947555 9 6 0 -1.265943 -0.924756 0.059716 10 1 0 -0.812697 -1.848541 -0.304524 11 1 0 -1.137780 -0.822839 1.138502 12 1 0 -2.322227 -0.905886 -0.214705 13 16 0 -0.456007 0.455383 -0.813098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091393 0.000000 3 H 1.091651 1.799891 0.000000 4 H 1.091582 1.800125 1.781323 0.000000 5 C 2.848893 2.979642 3.054842 3.800127 0.000000 6 H 3.799028 3.970295 4.059012 4.649290 1.091535 7 H 3.060132 3.316304 2.863106 4.061557 1.091546 8 H 2.973404 2.691846 3.301054 3.968358 1.091218 9 C 2.848507 2.968862 3.799191 3.065789 2.847401 10 H 3.799298 3.962756 4.649002 4.067753 3.058474 11 H 2.973080 2.680664 3.962389 3.316905 2.970056 12 H 3.058760 3.299504 4.064759 2.873830 3.798522 13 S 1.822075 2.431815 2.386021 2.385407 1.822920 6 7 8 9 10 6 H 0.000000 7 H 1.782179 0.000000 8 H 1.800168 1.800362 0.000000 9 C 3.056976 3.798681 2.970820 0.000000 10 H 2.865146 4.062211 3.305788 1.091550 0.000000 11 H 3.303517 3.962640 2.680629 1.091142 1.800018 12 H 4.060890 4.649131 3.962948 1.091513 1.781950 13 S 2.385421 2.386500 2.430953 1.822796 2.386198 11 12 13 11 H 0.000000 12 H 1.800273 0.000000 13 S 2.430516 2.386190 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.641343 -0.101343 0.265606 2 1 0 1.548755 -0.084694 1.352937 3 1 0 2.107206 -1.028164 -0.074510 4 1 0 2.224526 0.749204 -0.092192 5 6 0 -0.909363 -1.370236 0.265137 6 1 0 -1.941686 -1.314415 -0.085065 7 1 0 -0.457442 -2.300912 -0.082830 8 1 0 -0.858051 -1.290231 1.352209 9 6 0 -0.733410 1.471723 0.265081 10 1 0 -1.764569 1.545250 -0.085327 11 1 0 -0.692909 1.385307 1.352042 12 1 0 -0.169310 2.339281 -0.082098 13 16 0 0.000754 -0.000093 -0.520632 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9104700 5.9038893 3.6652706 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9387202973 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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=19066064. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272175 A.U. after 10 cycles Convg = 0.4349D-08 -V/T = 2.0050 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 -0.000135155 0.000180182 -0.000002425 2 1 0.000055789 -0.000050376 -0.000021436 3 1 0.000074759 -0.000066752 -0.000017877 4 1 -0.000046440 -0.000054820 0.000061861 5 6 -0.000178979 0.000022104 -0.000118589 6 1 0.000068430 -0.000028904 0.000039912 7 1 0.000007512 0.000020898 0.000024546 8 1 0.000058070 0.000026586 0.000162603 9 6 0.000027852 0.000047950 -0.000190469 10 1 0.000025545 -0.000010226 -0.000008244 11 1 -0.000023946 -0.000014699 0.000143957 12 1 -0.000062737 -0.000000910 0.000034030 13 16 0.000129301 -0.000071034 -0.000107868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190469 RMS 0.000081916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153222 RMS 0.000057663 Search for a local minimum. Step number 21 out of a maximum of 61 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 15 16 17 18 19 20 21 DE= -4.19D-05 DEPred=-1.69D-05 R= 2.48D+00 SS= 1.41D+00 RLast= 9.74D-02 DXNew= 5.0454D+00 2.9224D-01 Trust test= 2.48D+00 RLast= 9.74D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00265 0.00314 0.02369 0.04260 0.06481 Eigenvalues --- 0.08081 0.08442 0.08528 0.08801 0.08841 Eigenvalues --- 0.09840 0.14425 0.14824 0.15725 0.15925 Eigenvalues --- 0.16000 0.16018 0.16097 0.16310 0.16588 Eigenvalues --- 0.18241 0.28705 0.36558 0.37118 0.37232 Eigenvalues --- 0.37237 0.37241 0.37250 0.37291 0.37599 Eigenvalues --- 0.39532 0.42728 0.43004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.73117632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20582 -0.44115 0.34811 -0.18997 0.07719 Iteration 1 RMS(Cart)= 0.00293423 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06243 -0.00001 0.00007 -0.00001 0.00006 2.06249 R2 2.06292 -0.00001 0.00006 -0.00012 -0.00006 2.06286 R3 2.06279 0.00002 0.00002 0.00007 0.00008 2.06287 R4 3.44322 0.00004 0.00012 0.00012 0.00024 3.44347 R5 2.06270 0.00005 0.00011 0.00003 0.00014 2.06284 R6 2.06272 0.00001 0.00006 -0.00003 0.00003 2.06275 R7 2.06210 0.00015 0.00026 0.00017 0.00043 2.06253 R8 3.44482 -0.00002 0.00017 -0.00014 0.00003 3.44485 R9 2.06273 0.00002 0.00004 0.00002 0.00006 2.06279 R10 2.06196 0.00014 0.00017 0.00023 0.00040 2.06236 R11 2.06266 0.00005 0.00011 0.00001 0.00012 2.06278 R12 3.44458 0.00000 0.00047 -0.00034 0.00013 3.44472 A1 1.93859 0.00006 0.00000 0.00005 0.00005 1.93864 A2 1.93906 0.00002 -0.00015 0.00002 -0.00013 1.93893 A3 1.93122 -0.00012 -0.00028 -0.00075 -0.00104 1.93018 A4 1.90860 0.00010 0.00054 0.00057 0.00111 1.90972 A5 1.87233 -0.00012 0.00006 -0.00068 -0.00062 1.87170 A6 1.87162 0.00006 -0.00015 0.00080 0.00065 1.87226 A7 1.91016 -0.00002 0.00026 -0.00032 -0.00006 1.91010 A8 1.93943 -0.00006 -0.00007 -0.00028 -0.00036 1.93907 A9 1.87072 0.00008 -0.00025 0.00098 0.00072 1.87144 A10 1.93973 -0.00005 0.00001 -0.00051 -0.00050 1.93923 A11 1.87206 -0.00002 -0.00016 0.00005 -0.00011 1.87195 A12 1.92925 0.00008 0.00021 0.00015 0.00036 1.92961 A13 1.93927 -0.00001 -0.00024 0.00008 -0.00016 1.93911 A14 1.90982 0.00001 0.00022 0.00000 0.00022 1.91004 A15 1.87182 -0.00002 -0.00005 -0.00009 -0.00014 1.87168 A16 1.93973 -0.00006 -0.00019 -0.00025 -0.00044 1.93929 A17 1.92890 0.00005 0.00011 0.00020 0.00031 1.92921 A18 1.87184 0.00004 0.00016 0.00006 0.00023 1.87207 A19 1.79442 -0.00010 -0.00041 -0.00064 -0.00106 1.79337 A20 1.79417 -0.00001 -0.00021 -0.00035 -0.00056 1.79361 A21 1.79262 0.00005 -0.00040 0.00046 0.00007 1.79268 D1 -0.93947 0.00004 0.00253 0.00130 0.00382 -0.93564 D2 0.91829 0.00006 0.00191 0.00149 0.00341 0.92169 D3 1.17773 -0.00003 0.00239 0.00049 0.00288 1.18061 D4 3.03549 -0.00002 0.00178 0.00069 0.00246 3.03795 D5 -3.05679 0.00005 0.00298 0.00121 0.00419 -3.05260 D6 -1.19904 0.00007 0.00236 0.00141 0.00377 -1.19526 D7 3.04600 -0.00002 -0.00513 -0.00003 -0.00516 3.04084 D8 1.18705 0.00001 -0.00466 0.00040 -0.00427 1.18279 D9 -1.18731 -0.00001 -0.00504 0.00012 -0.00492 -1.19223 D10 -3.04625 0.00002 -0.00457 0.00054 -0.00403 -3.05028 D11 0.92995 -0.00004 -0.00501 -0.00038 -0.00539 0.92456 D12 -0.92899 -0.00001 -0.00454 0.00004 -0.00449 -0.93349 D13 -3.04727 0.00005 -0.00177 0.00090 -0.00087 -3.04814 D14 -1.18813 -0.00005 -0.00239 0.00025 -0.00215 -1.19028 D15 -0.93093 0.00005 -0.00202 0.00106 -0.00097 -0.93190 D16 0.92821 -0.00005 -0.00265 0.00041 -0.00225 0.92596 D17 1.18598 0.00003 -0.00208 0.00091 -0.00117 1.18481 D18 3.04512 -0.00007 -0.00271 0.00026 -0.00245 3.04267 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.010405 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-9.853895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174243 1.921128 -0.004153 2 1 0 -1.060225 1.855529 1.079316 3 1 0 -0.656623 2.796437 -0.401063 4 1 0 -2.227884 1.963582 -0.286434 5 6 0 1.238543 0.414719 -0.142663 6 1 0 1.707237 -0.502793 -0.503370 7 1 0 1.768841 1.277759 -0.549420 8 1 0 1.219315 0.443507 0.948231 9 6 0 -1.266253 -0.924730 0.058313 10 1 0 -0.813900 -1.848558 -0.307016 11 1 0 -1.137342 -0.824027 1.137335 12 1 0 -2.322869 -0.904807 -0.215003 13 16 0 -0.455756 0.455444 -0.814073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091424 0.000000 3 H 1.091619 1.799923 0.000000 4 H 1.091625 1.800105 1.782035 0.000000 5 C 2.847804 2.975483 3.054670 3.799443 0.000000 6 H 3.798360 3.965529 4.059954 4.649220 1.091610 7 H 3.061533 3.315149 2.865532 4.063660 1.091561 8 H 2.969767 2.684640 3.297881 3.964620 1.091444 9 C 2.848031 2.968962 3.798653 3.063647 2.847545 10 H 3.798962 3.962683 4.648609 4.065980 3.059731 11 H 2.973253 2.681294 3.963019 3.314690 2.969464 12 H 3.057730 3.299846 4.063275 2.870850 3.798688 13 S 1.822203 2.431161 2.385618 2.386068 1.822937 6 7 8 9 10 6 H 0.000000 7 H 1.782212 0.000000 8 H 1.800194 1.800254 0.000000 9 C 3.055349 3.798959 2.973562 0.000000 10 H 2.864571 4.062409 3.311068 1.091579 0.000000 11 H 3.299505 3.963401 2.682580 1.091351 1.800119 12 H 4.060360 4.649464 3.964610 1.091575 1.782167 13 S 2.386062 2.386436 2.431403 1.822866 2.386168 11 12 13 11 H 0.000000 12 H 1.800227 0.000000 13 S 2.430967 2.386478 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 1.612381 0.321116 0.265664 2 1 0 1.517898 0.309423 1.352929 3 1 0 2.299813 -0.454547 -0.076995 4 1 0 1.957777 1.294319 -0.088204 5 6 0 -0.528334 -1.557002 0.265322 6 1 0 -1.542698 -1.765396 -0.080006 7 1 0 0.143672 -2.341935 -0.086520 8 1 0 -0.493879 -1.468227 1.352604 9 6 0 -1.084828 1.235636 0.265417 10 1 0 -2.100510 1.044334 -0.085780 11 1 0 -1.024450 1.161360 1.352563 12 1 0 -0.760124 2.218836 -0.080160 13 16 0 0.000449 0.000208 -0.521178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9081437 5.9059385 3.6663929 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9388138982 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19066064. SCF Done: E(RB3LYP) = -517.683267430 A.U. after 9 cycles Convg = 0.8752D-08 -V/T = 2.0050 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 -0.000138628 0.000191049 0.000076965 2 1 0.000002738 0.000026456 0.000025929 3 1 -0.000026363 0.000009791 -0.000002703 4 1 0.000023082 -0.000025485 0.000006371 5 6 -0.000138775 0.000041660 0.000006743 6 1 0.000022195 0.000025805 0.000013062 7 1 -0.000013609 0.000010937 0.000002679 8 1 -0.000025093 -0.000003818 -0.000069414 9 6 0.000041741 0.000070027 -0.000055333 10 1 -0.000000443 -0.000007440 0.000008516 11 1 -0.000052834 -0.000030800 -0.000020221 12 1 0.000003400 -0.000002623 -0.000002206 13 16 0.000302590 -0.000305559 0.000009610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305559 RMS 0.000086560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000276276 RMS 0.000056477 Search for a local minimum. Step number 22 out of a maximum of 61 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 15 16 17 18 19 20 21 22 DE= 4.74D-06 DEPred=-9.85D-07 R=-4.82D+00 Trust test=-4.82D+00 RLast= 1.52D-02 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00215 0.00288 0.02112 0.04665 0.06388 Eigenvalues --- 0.07709 0.08282 0.08507 0.08802 0.08830 Eigenvalues --- 0.09836 0.12266 0.14741 0.15549 0.15922 Eigenvalues --- 0.16009 0.16058 0.16265 0.16568 0.17571 Eigenvalues --- 0.19964 0.28486 0.36074 0.37131 0.37206 Eigenvalues --- 0.37233 0.37239 0.37283 0.37314 0.37890 Eigenvalues --- 0.39283 0.42862 0.53205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.06652362D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89662 0.20512 -0.07556 -0.03459 0.00842 Iteration 1 RMS(Cart)= 0.00238360 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06249 0.00003 0.00013 -0.00002 0.00011 2.06260 R2 2.06286 0.00000 0.00001 -0.00002 -0.00001 2.06285 R3 2.06287 -0.00003 0.00001 -0.00005 -0.00004 2.06283 R4 3.44347 0.00028 0.00009 0.00050 0.00059 3.44405 R5 2.06284 -0.00001 0.00005 0.00002 0.00007 2.06291 R6 2.06275 0.00000 0.00001 0.00000 0.00001 2.06276 R7 2.06253 -0.00008 0.00005 -0.00004 0.00002 2.06255 R8 3.44485 -0.00019 0.00008 -0.00044 -0.00036 3.44450 R9 2.06279 -0.00001 0.00001 0.00000 0.00001 2.06280 R10 2.06236 -0.00002 0.00002 0.00010 0.00012 2.06248 R11 2.06278 0.00000 0.00002 0.00005 0.00007 2.06285 R12 3.44472 -0.00004 0.00018 -0.00018 0.00000 3.44472 A1 1.93864 -0.00002 -0.00004 -0.00002 -0.00007 1.93858 A2 1.93893 0.00000 -0.00027 0.00016 -0.00011 1.93882 A3 1.93018 0.00003 0.00035 -0.00052 -0.00018 1.93000 A4 1.90972 0.00000 0.00025 0.00024 0.00049 1.91021 A5 1.87170 0.00002 0.00001 -0.00022 -0.00021 1.87150 A6 1.87226 -0.00002 -0.00030 0.00037 0.00008 1.87234 A7 1.91010 0.00000 0.00025 -0.00023 0.00002 1.91011 A8 1.93907 0.00000 -0.00005 -0.00007 -0.00012 1.93894 A9 1.87144 0.00003 -0.00029 0.00056 0.00027 1.87171 A10 1.93923 0.00002 0.00008 -0.00008 0.00000 1.93923 A11 1.87195 -0.00003 -0.00023 -0.00003 -0.00026 1.87169 A12 1.92961 -0.00003 0.00023 -0.00012 0.00011 1.92972 A13 1.93911 -0.00002 -0.00010 -0.00001 -0.00010 1.93901 A14 1.91004 -0.00001 0.00019 -0.00011 0.00008 1.91013 A15 1.87168 0.00002 -0.00035 0.00030 -0.00005 1.87163 A16 1.93929 -0.00004 0.00001 -0.00045 -0.00044 1.93885 A17 1.92921 0.00007 0.00024 0.00034 0.00058 1.92979 A18 1.87207 -0.00002 -0.00001 -0.00004 -0.00005 1.87203 A19 1.79337 -0.00003 0.00015 -0.00051 -0.00036 1.79300 A20 1.79361 -0.00003 0.00005 -0.00024 -0.00019 1.79342 A21 1.79268 0.00010 -0.00012 0.00074 0.00062 1.79330 D1 -0.93564 -0.00003 0.00214 0.00132 0.00346 -0.93218 D2 0.92169 0.00006 0.00207 0.00188 0.00395 0.92565 D3 1.18061 -0.00002 0.00230 0.00085 0.00315 1.18376 D4 3.03795 0.00007 0.00223 0.00141 0.00364 3.04159 D5 -3.05260 -0.00003 0.00245 0.00120 0.00365 -3.04895 D6 -1.19526 0.00006 0.00238 0.00177 0.00415 -1.19112 D7 3.04084 0.00000 -0.00279 0.00044 -0.00234 3.03849 D8 1.18279 0.00002 -0.00285 0.00063 -0.00222 1.18057 D9 -1.19223 0.00000 -0.00276 0.00044 -0.00232 -1.19455 D10 -3.05028 0.00001 -0.00283 0.00063 -0.00219 -3.05247 D11 0.92456 0.00000 -0.00267 0.00025 -0.00242 0.92214 D12 -0.93349 0.00001 -0.00274 0.00044 -0.00230 -0.93578 D13 -3.04814 0.00000 0.00164 0.00092 0.00256 -3.04558 D14 -1.19028 -0.00001 0.00178 0.00052 0.00230 -1.18798 D15 -0.93190 0.00002 0.00145 0.00130 0.00274 -0.92916 D16 0.92596 0.00002 0.00159 0.00090 0.00248 0.92844 D17 1.18481 0.00000 0.00160 0.00092 0.00252 1.18732 D18 3.04267 -0.00001 0.00174 0.00052 0.00226 3.04492 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007388 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-5.242251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173818 1.921158 -0.003443 2 1 0 -1.056497 1.856624 1.079795 3 1 0 -0.658268 2.796663 -0.402592 4 1 0 -2.228364 1.961760 -0.282524 5 6 0 1.238646 0.414889 -0.142594 6 1 0 1.707005 -0.503589 -0.501384 7 1 0 1.769309 1.276883 -0.551097 8 1 0 1.219489 0.445858 0.948251 9 6 0 -1.266768 -0.924731 0.057426 10 1 0 -0.812830 -1.848435 -0.306269 11 1 0 -1.140834 -0.823590 1.136826 12 1 0 -2.322821 -0.905770 -0.218275 13 16 0 -0.455408 0.455467 -0.814120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 H 1.091614 1.799926 0.000000 4 H 1.091605 1.800067 1.782324 0.000000 5 C 2.847488 2.973300 3.055933 3.799019 0.000000 6 H 3.798221 3.963291 4.061519 4.648976 1.091647 7 H 3.062191 3.313772 2.867910 4.064797 1.091564 8 H 2.968190 2.680984 3.298035 3.962381 1.091453 9 C 2.848057 2.970755 3.798771 3.061383 2.848102 10 H 3.798927 3.963333 4.648666 4.064712 3.059081 11 H 2.972363 2.682147 3.963446 3.309902 2.971980 12 H 3.059065 3.304449 4.063584 2.869805 3.799199 13 S 1.822515 2.431351 2.385730 2.386396 1.822748 6 7 8 9 10 6 H 0.000000 7 H 1.782255 0.000000 8 H 1.800156 1.800264 0.000000 9 C 3.054988 3.799364 2.975493 0.000000 10 H 2.862909 4.061403 3.311785 1.091587 0.000000 11 H 3.300957 3.966106 2.686668 1.091417 1.800116 12 H 4.059729 4.649760 3.966818 1.091613 1.782255 13 S 2.386131 2.386058 2.431322 1.822867 2.386132 11 12 13 11 H 0.000000 12 H 1.800041 0.000000 13 S 2.431457 2.386467 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.885713 1.385100 0.265414 2 1 0 0.831900 1.306870 1.352758 3 1 0 1.920389 1.345148 -0.080231 4 1 0 0.420737 2.308318 -0.085397 5 6 0 0.757087 -1.459482 0.265462 6 1 0 0.203334 -2.335565 -0.077362 7 1 0 1.787835 -1.519685 -0.088719 8 1 0 0.719531 -1.371758 1.352736 9 6 0 -1.642760 0.074279 0.265485 10 1 0 -2.207854 -0.792068 -0.083333 11 1 0 -1.547800 0.069558 1.352753 12 1 0 -2.127502 0.988375 -0.082471 13 16 0 -0.000050 0.000089 -0.521181 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079370 5.9055230 3.6661619 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9339291093 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19066064. SCF Done: E(RB3LYP) = -517.683275789 A.U. after 11 cycles Convg = 0.1166D-08 -V/T = 2.0050 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 -0.000025299 0.000094592 0.000076293 2 1 0.000021183 -0.000047216 0.000001824 3 1 -0.000041527 0.000019118 -0.000009656 4 1 0.000027721 -0.000013603 -0.000019078 5 6 0.000013606 -0.000023817 -0.000004691 6 1 0.000006765 0.000045437 -0.000003178 7 1 0.000018010 0.000002355 0.000011023 8 1 -0.000030558 -0.000005882 -0.000044660 9 6 0.000066926 0.000057816 -0.000044123 10 1 -0.000031024 -0.000018397 0.000001369 11 1 0.000005321 0.000017774 -0.000037186 12 1 0.000023558 0.000021948 -0.000016909 13 16 -0.000054684 -0.000150126 0.000088972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150126 RMS 0.000043989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125312 RMS 0.000033483 Search for a local minimum. Step number 23 out of a maximum of 61 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 15 16 17 18 19 20 21 22 23 DE= -8.36D-06 DEPred=-5.24D-07 R= 1.59D+01 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 2.5227D+00 3.7003D-02 Trust test= 1.59D+01 RLast= 1.23D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00174 0.00284 0.01846 0.04681 0.06577 Eigenvalues --- 0.07543 0.08242 0.08702 0.08827 0.08933 Eigenvalues --- 0.09850 0.11735 0.14812 0.15514 0.15915 Eigenvalues --- 0.16029 0.16247 0.16318 0.16694 0.18561 Eigenvalues --- 0.21854 0.28757 0.36157 0.37187 0.37195 Eigenvalues --- 0.37235 0.37239 0.37280 0.37366 0.37854 Eigenvalues --- 0.39339 0.45739 0.51090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.13597001D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08822 -0.08085 -0.01444 -0.01077 0.01785 Iteration 1 RMS(Cart)= 0.00080625 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06260 0.00000 -0.00001 0.00005 0.00004 2.06264 R2 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R3 2.06283 -0.00002 -0.00001 -0.00004 -0.00005 2.06278 R4 3.44405 0.00006 0.00006 0.00022 0.00028 3.44434 R5 2.06291 -0.00003 0.00000 -0.00005 -0.00005 2.06287 R6 2.06276 0.00000 0.00000 0.00001 0.00002 2.06277 R7 2.06255 -0.00004 0.00000 -0.00003 -0.00003 2.06251 R8 3.44450 0.00000 -0.00003 0.00000 -0.00003 3.44447 R9 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 R10 2.06248 -0.00003 0.00001 0.00001 0.00001 2.06249 R11 2.06285 -0.00002 0.00001 -0.00001 0.00000 2.06285 R12 3.44472 -0.00013 -0.00001 -0.00027 -0.00028 3.44444 A1 1.93858 0.00003 0.00000 0.00029 0.00029 1.93887 A2 1.93882 0.00004 0.00003 0.00020 0.00023 1.93905 A3 1.93000 -0.00006 -0.00008 -0.00047 -0.00055 1.92946 A4 1.91021 -0.00002 0.00001 0.00005 0.00006 1.91027 A5 1.87150 0.00005 -0.00001 0.00019 0.00018 1.87168 A6 1.87234 -0.00005 0.00005 -0.00027 -0.00023 1.87211 A7 1.91011 -0.00002 -0.00003 -0.00009 -0.00012 1.90999 A8 1.93894 0.00001 0.00000 0.00001 0.00001 1.93895 A9 1.87171 0.00003 0.00007 0.00030 0.00037 1.87208 A10 1.93923 0.00000 -0.00001 -0.00009 -0.00010 1.93912 A11 1.87169 0.00004 0.00000 0.00018 0.00018 1.87187 A12 1.92972 -0.00006 -0.00003 -0.00028 -0.00031 1.92941 A13 1.93901 0.00000 0.00000 0.00007 0.00007 1.93908 A14 1.91013 -0.00001 -0.00002 0.00001 0.00000 1.91012 A15 1.87163 0.00007 0.00006 0.00043 0.00049 1.87211 A16 1.93885 0.00002 -0.00005 -0.00006 -0.00011 1.93874 A17 1.92979 -0.00004 0.00001 -0.00011 -0.00010 1.92969 A18 1.87203 -0.00005 0.00000 -0.00034 -0.00034 1.87168 A19 1.79300 0.00000 -0.00007 -0.00027 -0.00034 1.79267 A20 1.79342 -0.00003 -0.00003 -0.00040 -0.00043 1.79299 A21 1.79330 0.00002 0.00008 0.00016 0.00024 1.79355 D1 -0.93218 -0.00002 -0.00007 0.00101 0.00095 -0.93124 D2 0.92565 0.00000 -0.00001 0.00098 0.00097 0.92662 D3 1.18376 0.00001 -0.00012 0.00121 0.00109 1.18485 D4 3.04159 0.00003 -0.00006 0.00118 0.00112 3.04271 D5 -3.04895 -0.00001 -0.00009 0.00122 0.00113 -3.04781 D6 -1.19112 0.00001 -0.00003 0.00119 0.00116 -1.18996 D7 3.03849 -0.00001 0.00011 -0.00026 -0.00016 3.03833 D8 1.18057 0.00001 0.00013 0.00020 0.00033 1.18091 D9 -1.19455 0.00000 0.00011 -0.00013 -0.00002 -1.19457 D10 -3.05247 0.00002 0.00013 0.00034 0.00047 -3.05200 D11 0.92214 -0.00001 0.00008 -0.00030 -0.00022 0.92192 D12 -0.93578 0.00002 0.00011 0.00017 0.00027 -0.93551 D13 -3.04558 -0.00001 -0.00030 0.00089 0.00058 -3.04499 D14 -1.18798 -0.00001 -0.00036 0.00052 0.00017 -1.18781 D15 -0.92916 0.00002 -0.00026 0.00118 0.00092 -0.92824 D16 0.92844 0.00002 -0.00032 0.00082 0.00050 0.92895 D17 1.18732 -0.00001 -0.00031 0.00083 0.00051 1.18784 D18 3.04492 -0.00001 -0.00037 0.00047 0.00010 3.04502 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002635 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-1.469541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173624 1.920883 -0.003315 2 1 0 -1.055102 1.856039 1.079792 3 1 0 -0.658965 2.796660 -0.403027 4 1 0 -2.228408 1.960705 -0.281503 5 6 0 1.238722 0.414976 -0.142690 6 1 0 1.707613 -0.503317 -0.501181 7 1 0 1.769408 1.277080 -0.550955 8 1 0 1.219094 0.446056 0.948126 9 6 0 -1.266942 -0.924508 0.057227 10 1 0 -0.813219 -1.848648 -0.305643 11 1 0 -1.141660 -0.822713 1.136648 12 1 0 -2.322836 -0.905253 -0.219058 13 16 0 -0.455242 0.455230 -0.814420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091501 0.000000 3 H 1.091619 1.800125 0.000000 4 H 1.091579 1.800202 1.782342 0.000000 5 C 2.847209 2.971996 3.056373 3.798624 0.000000 6 H 3.798177 3.962151 4.062041 4.648863 1.091621 7 H 3.061998 3.312460 2.868450 4.064786 1.091573 8 H 2.967398 2.679059 3.298190 3.961240 1.091435 9 C 2.847564 2.970178 3.798495 3.060002 2.848252 10 H 3.798770 3.962656 4.648889 4.063805 3.059576 11 H 2.971171 2.680753 3.962759 3.307505 2.972339 12 H 3.058476 3.304375 4.062816 2.868193 3.799149 13 S 1.822664 2.431078 2.386010 2.386331 1.822733 6 7 8 9 10 6 H 0.000000 7 H 1.782164 0.000000 8 H 1.800126 1.800192 0.000000 9 C 3.055683 3.799513 2.975319 0.000000 10 H 2.864043 4.062058 3.311781 1.091592 0.000000 11 H 3.301948 3.966289 2.686722 1.091425 1.800172 12 H 4.060254 4.649644 3.966562 1.091611 1.782256 13 S 2.386393 2.386193 2.431060 1.822719 2.386389 11 12 13 11 H 0.000000 12 H 1.799980 0.000000 13 S 2.431250 2.386059 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.274943 1.620740 0.265381 2 1 0 0.256780 1.526909 1.352690 3 1 0 1.242646 1.988419 -0.081020 4 1 0 -0.514198 2.288799 -0.084615 5 6 0 1.266738 -1.048144 0.265563 6 1 0 1.099262 -2.071088 -0.076741 7 1 0 2.239295 -0.701309 -0.088513 8 1 0 1.197712 -0.981477 1.352772 9 6 0 -1.541477 -0.572258 0.265617 10 1 0 -1.724198 -1.590687 -0.082218 11 1 0 -1.452231 -0.538452 1.352862 12 1 0 -2.344188 0.080255 -0.082946 13 16 0 -0.000132 -0.000212 -0.521353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9088769 5.9050247 3.6666948 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9382096401 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19066064. SCF Done: E(RB3LYP) = -517.683257991 A.U. after 10 cycles Convg = 0.5040D-08 -V/T = 2.0050 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 0.000051753 0.000071648 0.000022648 2 1 -0.000033868 0.000055798 -0.000027366 3 1 -0.000052971 0.000018230 0.000006387 4 1 0.000006712 0.000011460 -0.000002907 5 6 -0.000026242 -0.000065227 0.000038820 6 1 -0.000011905 0.000028665 -0.000001406 7 1 -0.000006446 0.000005105 -0.000000267 8 1 0.000025410 -0.000002293 -0.000041192 9 6 -0.000028201 0.000087114 0.000048100 10 1 -0.000008086 0.000000251 -0.000001832 11 1 0.000039129 0.000012643 -0.000069331 12 1 0.000020740 -0.000011560 -0.000016763 13 16 0.000023976 -0.000211834 0.000045110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211834 RMS 0.000048601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152333 RMS 0.000039309 Search for a local minimum. Step number 24 out of a maximum of 61 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 15 16 17 18 19 20 21 22 23 24 DE= 1.78D-05 DEPred=-1.47D-07 R=-1.21D+02 Trust test=-1.21D+02 RLast= 3.29D-03 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00223 0.00291 0.01278 0.05262 0.06683 Eigenvalues --- 0.07928 0.08235 0.08810 0.08877 0.09156 Eigenvalues --- 0.09852 0.12523 0.14855 0.15147 0.15893 Eigenvalues --- 0.16016 0.16233 0.16397 0.17518 0.19171 Eigenvalues --- 0.22266 0.29251 0.35763 0.37053 0.37188 Eigenvalues --- 0.37235 0.37260 0.37287 0.37338 0.38652 Eigenvalues --- 0.39593 0.47130 0.56773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.23960461D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82902 0.35789 -0.31394 0.09093 0.03610 Iteration 1 RMS(Cart)= 0.00066977 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06264 -0.00003 -0.00003 -0.00001 -0.00004 2.06260 R2 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 R3 2.06278 0.00000 -0.00001 -0.00002 -0.00004 2.06275 R4 3.44434 0.00015 0.00000 0.00032 0.00032 3.44466 R5 2.06287 -0.00003 -0.00002 -0.00007 -0.00008 2.06278 R6 2.06277 0.00000 -0.00001 0.00004 0.00003 2.06280 R7 2.06251 -0.00004 -0.00008 0.00004 -0.00004 2.06248 R8 3.44447 -0.00002 -0.00010 -0.00002 -0.00011 3.44435 R9 2.06281 0.00000 -0.00001 0.00003 0.00002 2.06283 R10 2.06249 -0.00007 -0.00005 -0.00003 -0.00008 2.06242 R11 2.06285 -0.00002 -0.00001 -0.00001 -0.00002 2.06283 R12 3.44444 -0.00011 -0.00004 -0.00041 -0.00045 3.44399 A1 1.93887 -0.00005 -0.00006 0.00013 0.00007 1.93893 A2 1.93905 -0.00004 0.00004 -0.00009 -0.00006 1.93899 A3 1.92946 0.00008 0.00014 -0.00013 0.00001 1.92947 A4 1.91027 -0.00004 -0.00017 0.00009 -0.00008 1.91019 A5 1.87168 0.00007 0.00002 0.00033 0.00035 1.87202 A6 1.87211 -0.00002 0.00004 -0.00032 -0.00028 1.87183 A7 1.90999 0.00000 -0.00004 -0.00006 -0.00010 1.90989 A8 1.93895 0.00000 0.00005 -0.00005 0.00000 1.93895 A9 1.87208 -0.00001 -0.00004 0.00025 0.00021 1.87229 A10 1.93912 -0.00001 0.00007 -0.00027 -0.00020 1.93893 A11 1.87187 -0.00002 0.00000 -0.00006 -0.00006 1.87181 A12 1.92941 0.00004 -0.00005 0.00019 0.00015 1.92956 A13 1.93908 0.00001 0.00002 0.00001 0.00003 1.93911 A14 1.91012 -0.00001 -0.00008 0.00001 -0.00007 1.91005 A15 1.87211 -0.00001 0.00003 0.00014 0.00017 1.87228 A16 1.93874 0.00005 0.00000 0.00019 0.00019 1.93894 A17 1.92969 -0.00005 0.00001 -0.00022 -0.00021 1.92947 A18 1.87168 0.00000 0.00001 -0.00013 -0.00012 1.87156 A19 1.79267 0.00003 0.00012 -0.00011 0.00001 1.79268 A20 1.79299 0.00003 0.00012 -0.00008 0.00003 1.79302 A21 1.79355 -0.00001 0.00011 0.00010 0.00021 1.79376 D1 -0.93124 -0.00002 -0.00083 0.00047 -0.00036 -0.93160 D2 0.92662 -0.00001 -0.00064 0.00052 -0.00012 0.92650 D3 1.18485 0.00002 -0.00080 0.00075 -0.00006 1.18479 D4 3.04271 0.00003 -0.00062 0.00080 0.00018 3.04289 D5 -3.04781 0.00000 -0.00097 0.00086 -0.00012 -3.04793 D6 -1.18996 0.00001 -0.00079 0.00091 0.00012 -1.18984 D7 3.03833 0.00004 0.00135 0.00022 0.00157 3.03990 D8 1.18091 0.00000 0.00116 0.00031 0.00147 1.18237 D9 -1.19457 0.00003 0.00129 0.00025 0.00153 -1.19304 D10 -3.05200 -0.00001 0.00109 0.00034 0.00143 -3.05057 D11 0.92192 0.00002 0.00135 0.00000 0.00135 0.92326 D12 -0.93551 -0.00001 0.00115 0.00009 0.00124 -0.93427 D13 -3.04499 -0.00002 0.00005 -0.00057 -0.00052 -3.04552 D14 -1.18781 0.00001 0.00025 -0.00068 -0.00044 -1.18825 D15 -0.92824 -0.00004 0.00010 -0.00061 -0.00050 -0.92874 D16 0.92895 0.00000 0.00030 -0.00072 -0.00042 0.92853 D17 1.18784 -0.00001 0.00012 -0.00059 -0.00047 1.18737 D18 3.04502 0.00003 0.00032 -0.00070 -0.00038 3.04464 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002321 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.321053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173578 1.920904 -0.003506 2 1 0 -1.055329 1.856230 1.079623 3 1 0 -0.659118 2.796766 -0.403245 4 1 0 -2.228294 1.960453 -0.281913 5 6 0 1.238774 0.414797 -0.142658 6 1 0 1.708354 -0.502722 -0.502092 7 1 0 1.768928 1.277681 -0.550002 8 1 0 1.219326 0.444828 0.948172 9 6 0 -1.267010 -0.924458 0.057406 10 1 0 -0.813797 -1.848840 -0.305513 11 1 0 -1.141317 -0.822549 1.136728 12 1 0 -2.322926 -0.904766 -0.218724 13 16 0 -0.455174 0.454865 -0.814276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 H 1.091601 1.800136 0.000000 4 H 1.091559 1.800136 1.782261 0.000000 5 C 2.847308 2.972306 3.056742 3.798553 0.000000 6 H 3.798432 3.962880 4.062181 4.648969 1.091577 7 H 3.061166 3.311620 2.867850 4.063968 1.091587 8 H 2.968245 2.680184 3.299468 3.961857 1.091416 9 C 2.847548 2.970179 3.798584 3.059726 2.848260 10 H 3.798897 3.962888 4.649207 4.063505 3.060003 11 H 2.971146 2.680767 3.962760 3.307441 2.971983 12 H 3.058060 3.303877 4.062467 2.867478 3.799044 13 S 1.822834 2.431226 2.386428 2.386244 1.822673 6 7 8 9 10 6 H 0.000000 7 H 1.782077 0.000000 8 H 1.800074 1.800065 0.000000 9 C 3.056745 3.799379 2.974941 0.000000 10 H 2.865645 4.062681 3.311529 1.091601 0.000000 11 H 3.302824 3.965545 2.685970 1.091384 1.800167 12 H 4.061176 4.649310 3.966182 1.091601 1.782212 13 S 2.386480 2.386105 2.431106 1.822482 2.386317 11 12 13 11 H 0.000000 12 H 1.800058 0.000000 13 S 2.430843 2.385744 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.159033 1.636297 0.265254 2 1 0 0.147442 1.541631 1.352562 3 1 0 1.098006 2.072107 -0.081144 4 1 0 -0.675721 2.246260 -0.084933 5 6 0 1.338109 -0.955410 0.265501 6 1 0 1.244919 -1.987415 -0.077752 7 1 0 2.283452 -0.539260 -0.087639 8 1 0 1.264066 -0.894870 1.352718 9 6 0 -1.496834 -0.680303 0.265673 10 1 0 -1.607170 -1.709049 -0.082322 11 1 0 -1.409825 -0.640438 1.352853 12 1 0 -2.343725 -0.086161 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089506 5.9053054 3.6666052 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9403797165 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19066064. SCF Done: E(RB3LYP) = -517.683265025 A.U. after 8 cycles Convg = 0.8838D-08 -V/T = 2.0050 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 0.000006682 -0.000087145 -0.000015025 2 1 -0.000005234 0.000038384 -0.000054299 3 1 -0.000002531 -0.000009568 -0.000009316 4 1 -0.000012791 0.000008217 -0.000000245 5 6 0.000020729 -0.000003060 0.000049487 6 1 -0.000029528 -0.000014063 -0.000008001 7 1 -0.000009564 0.000017678 0.000000245 8 1 0.000001405 -0.000005712 0.000039171 9 6 -0.000014634 -0.000055362 0.000036859 10 1 0.000007275 0.000016436 -0.000005108 11 1 0.000024060 -0.000013523 -0.000036234 12 1 -0.000011177 -0.000033550 -0.000000041 13 16 0.000025309 0.000141269 0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141269 RMS 0.000034951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078866 RMS 0.000032995 Search for a local minimum. Step number 25 out of a maximum of 61 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 15 16 17 18 19 20 21 22 23 24 25 DE= -7.03D-06 DEPred=-1.32D-07 R= 5.32D+01 SS= 1.41D+00 RLast= 3.83D-03 DXNew= 1.2613D+00 1.1501D-02 Trust test= 5.32D+01 RLast= 3.83D-03 DXMaxT set to 7.50D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00277 0.01135 0.05424 0.06836 Eigenvalues --- 0.08202 0.08682 0.08777 0.09019 0.09027 Eigenvalues --- 0.09978 0.14339 0.15475 0.15551 0.15747 Eigenvalues --- 0.16072 0.16352 0.17011 0.18794 0.20049 Eigenvalues --- 0.25461 0.31135 0.36149 0.36998 0.37202 Eigenvalues --- 0.37234 0.37270 0.37316 0.37613 0.39377 Eigenvalues --- 0.40484 0.49126 0.60210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.07225608D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70311 -0.03723 0.33444 -0.01915 0.01882 Iteration 1 RMS(Cart)= 0.00055693 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06260 -0.00005 0.00000 -0.00006 -0.00006 2.06254 R2 2.06283 0.00000 0.00001 0.00000 0.00001 2.06284 R3 2.06275 0.00001 0.00003 -0.00003 0.00000 2.06275 R4 3.44466 -0.00006 -0.00019 0.00011 -0.00008 3.44457 R5 2.06278 0.00001 0.00004 -0.00003 0.00001 2.06279 R6 2.06280 0.00001 -0.00001 0.00003 0.00001 2.06281 R7 2.06248 0.00003 0.00001 0.00000 0.00001 2.06249 R8 3.44435 0.00000 0.00004 -0.00007 -0.00003 3.44433 R9 2.06283 -0.00001 -0.00001 -0.00002 -0.00003 2.06280 R10 2.06242 -0.00003 0.00001 -0.00006 -0.00005 2.06236 R11 2.06283 0.00001 0.00000 0.00001 0.00001 2.06284 R12 3.44399 0.00007 0.00022 -0.00015 0.00007 3.44406 A1 1.93893 -0.00002 -0.00012 0.00008 -0.00004 1.93889 A2 1.93899 -0.00001 -0.00006 0.00013 0.00007 1.93906 A3 1.92947 0.00004 0.00020 -0.00005 0.00015 1.92962 A4 1.91019 -0.00001 -0.00002 -0.00007 -0.00008 1.91010 A5 1.87202 -0.00003 -0.00015 0.00002 -0.00013 1.87189 A6 1.87183 0.00003 0.00015 -0.00012 0.00002 1.87185 A7 1.90989 0.00003 0.00007 0.00001 0.00008 1.90997 A8 1.93895 0.00001 0.00000 0.00003 0.00003 1.93899 A9 1.87229 -0.00007 -0.00020 -0.00006 -0.00027 1.87203 A10 1.93893 0.00001 0.00010 0.00004 0.00014 1.93906 A11 1.87181 -0.00002 -0.00004 0.00003 -0.00002 1.87180 A12 1.92956 0.00003 0.00005 -0.00004 0.00001 1.92957 A13 1.93911 0.00000 -0.00003 0.00000 -0.00003 1.93909 A14 1.91005 -0.00001 0.00002 -0.00004 -0.00003 1.91003 A15 1.87228 -0.00003 -0.00021 0.00018 -0.00003 1.87225 A16 1.93894 0.00000 -0.00001 0.00002 0.00000 1.93894 A17 1.92947 -0.00002 0.00009 -0.00012 -0.00003 1.92945 A18 1.87156 0.00006 0.00015 -0.00003 0.00011 1.87168 A19 1.79268 0.00003 0.00013 0.00006 0.00019 1.79287 A20 1.79302 0.00007 0.00015 0.00015 0.00029 1.79331 A21 1.79376 -0.00008 -0.00015 -0.00005 -0.00019 1.79356 D1 -0.93160 0.00005 -0.00028 0.00075 0.00047 -0.93112 D2 0.92650 0.00000 -0.00035 0.00077 0.00041 0.92691 D3 1.18479 0.00003 -0.00040 0.00083 0.00043 1.18522 D4 3.04289 -0.00002 -0.00047 0.00084 0.00037 3.04326 D5 -3.04793 0.00003 -0.00042 0.00070 0.00028 -3.04766 D6 -1.18984 -0.00003 -0.00049 0.00071 0.00022 -1.18962 D7 3.03990 0.00003 -0.00032 -0.00009 -0.00041 3.03950 D8 1.18237 -0.00003 -0.00047 -0.00025 -0.00072 1.18166 D9 -1.19304 0.00002 -0.00036 -0.00010 -0.00045 -1.19349 D10 -3.05057 -0.00004 -0.00051 -0.00026 -0.00076 -3.05133 D11 0.92326 0.00004 -0.00023 -0.00006 -0.00029 0.92298 D12 -0.93427 -0.00002 -0.00038 -0.00022 -0.00060 -0.93486 D13 -3.04552 -0.00001 -0.00002 -0.00086 -0.00088 -3.04640 D14 -1.18825 0.00002 0.00012 -0.00077 -0.00065 -1.18890 D15 -0.92874 -0.00004 -0.00014 -0.00082 -0.00095 -0.92969 D16 0.92853 -0.00001 0.00000 -0.00072 -0.00072 0.92781 D17 1.18737 -0.00001 -0.00001 -0.00089 -0.00090 1.18647 D18 3.04464 0.00001 0.00013 -0.00079 -0.00066 3.04397 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001676 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-6.942247D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8228 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0914 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8225 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.0926 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0959 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.5502 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4456 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.259 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2479 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4286 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0938 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2744 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 111.0923 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2469 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5556 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.1031 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.438 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2738 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0929 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.5506 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2326 -DE/DX = 0.0001 ! ! A19 A(1,13,5) 102.7129 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7324 -DE/DX = 0.0001 ! ! A21 A(5,13,9) 102.7746 -DE/DX = -0.0001 ! ! D1 D(2,1,13,5) -53.3765 -DE/DX = 0.0001 ! ! D2 D(2,1,13,9) 53.0845 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 67.8837 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 174.3446 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -174.6337 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -68.1727 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.1736 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 67.745 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.3561 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.7848 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 52.8992 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.5295 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -174.4952 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -68.0816 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -53.2128 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 53.2008 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 68.0313 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 174.445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173578 1.920904 -0.003506 2 1 0 -1.055329 1.856230 1.079623 3 1 0 -0.659118 2.796766 -0.403245 4 1 0 -2.228294 1.960453 -0.281913 5 6 0 1.238774 0.414797 -0.142658 6 1 0 1.708354 -0.502722 -0.502092 7 1 0 1.768928 1.277681 -0.550002 8 1 0 1.219326 0.444828 0.948172 9 6 0 -1.267010 -0.924458 0.057406 10 1 0 -0.813797 -1.848840 -0.305513 11 1 0 -1.141317 -0.822549 1.136728 12 1 0 -2.322926 -0.904766 -0.218724 13 16 0 -0.455174 0.454865 -0.814276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091483 0.000000 3 H 1.091601 1.800136 0.000000 4 H 1.091559 1.800136 1.782261 0.000000 5 C 2.847308 2.972306 3.056742 3.798553 0.000000 6 H 3.798432 3.962880 4.062181 4.648969 1.091577 7 H 3.061166 3.311620 2.867850 4.063968 1.091587 8 H 2.968245 2.680184 3.299468 3.961857 1.091416 9 C 2.847548 2.970179 3.798584 3.059726 2.848260 10 H 3.798897 3.962888 4.649207 4.063505 3.060003 11 H 2.971146 2.680767 3.962760 3.307441 2.971983 12 H 3.058060 3.303877 4.062467 2.867478 3.799044 13 S 1.822834 2.431226 2.386428 2.386244 1.822673 6 7 8 9 10 6 H 0.000000 7 H 1.782077 0.000000 8 H 1.800074 1.800065 0.000000 9 C 3.056745 3.799379 2.974941 0.000000 10 H 2.865645 4.062681 3.311529 1.091601 0.000000 11 H 3.302824 3.965545 2.685970 1.091384 1.800167 12 H 4.061176 4.649310 3.966182 1.091601 1.782212 13 S 2.386480 2.386105 2.431106 1.822482 2.386317 11 12 13 11 H 0.000000 12 H 1.800058 0.000000 13 S 2.430843 2.385744 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 0.159033 1.636297 0.265254 2 1 0 0.147442 1.541631 1.352562 3 1 0 1.098006 2.072107 -0.081144 4 1 0 -0.675721 2.246260 -0.084933 5 6 0 1.338109 -0.955410 0.265501 6 1 0 1.244919 -1.987415 -0.077752 7 1 0 2.283452 -0.539260 -0.087639 8 1 0 1.264066 -0.894870 1.352718 9 6 0 -1.496834 -0.680303 0.265673 10 1 0 -1.607170 -1.709049 -0.082322 11 1 0 -1.409825 -0.640438 1.352853 12 1 0 -2.343725 -0.086161 -0.082702 13 16 0 -0.000206 -0.000394 -0.521263 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089506 5.9053054 3.6666052 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92095 Alpha occ. eigenvalues -- -0.92088 -0.81207 -0.66853 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62225 -0.62215 -0.60269 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17636 -0.17617 -0.13429 -0.09932 -0.05812 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02779 -0.02772 -0.00516 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16086 0.17612 0.17619 Alpha virt. eigenvalues -- 0.23366 0.23373 0.25276 0.37268 0.39642 Alpha virt. eigenvalues -- 0.39645 0.45543 0.48779 0.48813 0.56393 Alpha virt. eigenvalues -- 0.58604 0.59282 0.59329 0.65037 0.65040 Alpha virt. eigenvalues -- 0.65519 0.66935 0.71060 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71741 0.71838 0.80385 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10784 1.10819 1.21619 1.24090 1.24100 Alpha virt. eigenvalues -- 1.31725 1.31731 1.39904 1.74935 1.81881 Alpha virt. eigenvalues -- 1.81896 1.82559 1.82574 1.84389 1.84397 Alpha virt. eigenvalues -- 1.87305 1.87308 1.89729 1.91304 1.91321 Alpha virt. eigenvalues -- 2.14995 2.15005 2.15219 2.15339 2.16383 Alpha virt. eigenvalues -- 2.16392 2.38461 2.42212 2.42230 2.59521 Alpha virt. eigenvalues -- 2.59524 2.62129 2.63298 2.63882 2.63884 Alpha virt. eigenvalues -- 2.93725 2.99007 2.99009 3.18691 3.20238 Alpha virt. eigenvalues -- 3.20242 3.21840 3.22608 3.22617 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23992 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162905 0.376156 0.381881 0.381894 -0.030131 0.002099 2 H 0.376156 0.492259 -0.018447 -0.018457 -0.004105 0.000005 3 H 0.381881 -0.018447 0.462100 -0.014787 -0.000570 0.000001 4 H 0.381894 -0.018457 -0.014787 0.462071 0.002101 -0.000053 5 C -0.030131 -0.004105 -0.000570 0.002101 5.162905 0.381867 6 H 0.002099 0.000005 0.000001 -0.000053 0.381867 0.462146 7 H -0.000560 -0.000281 0.001489 0.000000 0.381911 -0.014799 8 H -0.004126 0.004042 -0.000286 0.000006 0.376165 -0.018435 9 C -0.030124 -0.004113 0.002099 -0.000564 -0.030093 -0.000588 10 H 0.002099 0.000006 -0.000052 0.000000 -0.000582 0.001500 11 H -0.004109 0.004039 0.000005 -0.000282 -0.004088 -0.000283 12 H -0.000569 -0.000284 0.000001 0.001492 0.002099 0.000001 13 S 0.250628 -0.032206 -0.030575 -0.030598 0.250592 -0.030550 7 8 9 10 11 12 1 C -0.000560 -0.004126 -0.030124 0.002099 -0.004109 -0.000569 2 H -0.000281 0.004042 -0.004113 0.000006 0.004039 -0.000284 3 H 0.001489 -0.000286 0.002099 -0.000052 0.000005 0.000001 4 H 0.000000 0.000006 -0.000564 0.000000 -0.000282 0.001492 5 C 0.381911 0.376165 -0.030093 -0.000582 -0.004088 0.002099 6 H -0.014799 -0.018435 -0.000588 0.001500 -0.000283 0.000001 7 H 0.462026 -0.018467 0.002098 0.000001 0.000005 -0.000052 8 H -0.018467 0.492274 -0.004072 -0.000280 0.004000 0.000004 9 C 0.002098 -0.004072 5.162948 0.381891 0.376168 0.381894 10 H 0.000001 -0.000280 0.381891 0.461996 -0.018439 -0.014785 11 H 0.000005 0.004000 0.376168 -0.018439 0.492261 -0.018453 12 H -0.000052 0.000004 0.381894 -0.014785 -0.018453 0.462103 13 S -0.030607 -0.032220 0.250571 -0.030562 -0.032234 -0.030619 13 1 C 0.250628 2 H -0.032206 3 H -0.030575 4 H -0.030598 5 C 0.250592 6 H -0.030550 7 H -0.030607 8 H -0.032220 9 C 0.250571 10 H -0.030562 11 H -0.032234 12 H -0.030619 13 S 14.971364 Mulliken atomic charges: 1 1 C -0.488043 2 H 0.201387 3 H 0.217142 4 H 0.217179 5 C -0.488070 6 H 0.217089 7 H 0.217237 8 H 0.201394 9 C -0.488114 10 H 0.217207 11 H 0.201411 12 H 0.217169 13 S 0.557014 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147665 5 C 0.147650 9 C 0.147672 13 S 0.557014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.9652 Tot= 0.9652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8877 YY= -22.8929 ZZ= -30.6374 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5850 YY= 2.5798 ZZ= -5.1647 XY= 0.0003 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8534 YYY= 2.8675 ZZZ= 5.4620 XYY= 0.8524 XXY= -2.8883 XXZ= -0.7903 XZZ= 0.0031 YZZ= 0.0135 YYZ= -0.7786 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2718 YYYY= -194.1056 ZZZZ= -76.3967 XXXY= -0.0077 XXXZ= -0.7671 YYYX= 0.0132 YYYZ= 2.4415 ZZZX= 0.0036 ZZZY= 0.0156 XXYY= -64.7405 XXZZ= -50.5104 YYZZ= -50.5306 XXYZ= -2.4740 YYXZ= 0.7615 ZZXY= -0.0022 N-N= 1.859403797165D+02 E-N=-1.583504789230D+03 KE= 5.151292974614D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\20- Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(SMe3)+ opt 2 ec m10\\1,1\C,-1.1735777666,1.9209042316,-0.0035061953\H,-1.0553286645,1. 8562297736,1.0796228736\H,-0.6591178176,2.7967655298,-0.403245131\H,-2 .2282938004,1.9604534067,-0.2819132409\C,1.2387740165,0.4147970848,-0. 1426575187\H,1.7083539937,-0.5027224218,-0.502092033\H,1.7689282325,1. 2776806048,-0.5500024917\H,1.2193260523,0.4448279933,0.9481718974\C,-1 .2670100125,-0.9244584546,0.05740631\H,-0.8137968646,-1.8488398462,-0. 3055127398\H,-1.1413168203,-0.8225488385,1.1367280537\H,-2.322925821,- 0.9047658117,-0.2187235202\S,-0.455174158,0.4548650954,-0.8142762233\\ Version=EM64L-G09RevC.01\State=1-A\HF=-517.683265\RMSD=8.838e-09\RMSF= 3.495e-05\Dipole=0.0263307,0.0072047,0.3787538\Quadrupole=1.8927351,1. 9173042,-3.8100393,-0.0057367,-0.3987217,-0.1093354\PG=C01 [X(C3H9S1)] \\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 20 minutes 8.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:08:29 2012.