Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73225/Gau-20745.inp -scrdir=/home/scan-user-1/run/73225/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20746. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920987.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; ----------------------- [S(CH3)3]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: S -0.00067 -0.00068 -0.58164 C 1.20796 -1.19302 0.30017 H 0.94149 -2.1964 -0.03217 H 2.20605 -0.92182 -0.04417 H 1.09537 -1.07066 1.3775 C 0.43102 1.64178 0.29963 H 1.4308 1.91416 -0.0388 H -0.30584 2.37055 -0.03828 H 0.38921 1.48118 1.37702 C -1.63796 -0.44777 0.30066 H -2.37412 0.2807 -0.0395 H -1.8998 -1.45094 -0.03608 H -1.47854 -0.40189 1.37803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9131 estimate D2E/DX2 ! ! R2 R(1,6) 1.9133 estimate D2E/DX2 ! ! R3 R(1,10) 1.9129 estimate D2E/DX2 ! ! R4 R(2,3) 1.0901 estimate D2E/DX2 ! ! R5 R(2,4) 1.0901 estimate D2E/DX2 ! ! R6 R(2,5) 1.0901 estimate D2E/DX2 ! ! R7 R(6,7) 1.0901 estimate D2E/DX2 ! ! R8 R(6,8) 1.0901 estimate D2E/DX2 ! ! R9 R(6,9) 1.0901 estimate D2E/DX2 ! ! R10 R(10,11) 1.0901 estimate D2E/DX2 ! ! R11 R(10,12) 1.0901 estimate D2E/DX2 ! ! R12 R(10,13) 1.0901 estimate D2E/DX2 ! ! A1 A(2,1,6) 100.3798 estimate D2E/DX2 ! ! A2 A(2,1,10) 100.5138 estimate D2E/DX2 ! ! A3 A(6,1,10) 100.4463 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.1834 estimate D2E/DX2 ! ! A5 A(1,2,4) 106.1284 estimate D2E/DX2 ! ! A6 A(1,2,5) 108.6826 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.8868 estimate D2E/DX2 ! ! A8 A(3,2,5) 112.2959 estimate D2E/DX2 ! ! A9 A(4,2,5) 112.2608 estimate D2E/DX2 ! ! A10 A(1,6,7) 106.1672 estimate D2E/DX2 ! ! A11 A(1,6,8) 106.1783 estimate D2E/DX2 ! ! A12 A(1,6,9) 108.6698 estimate D2E/DX2 ! ! A13 A(7,6,8) 110.8963 estimate D2E/DX2 ! ! A14 A(7,6,9) 112.2613 estimate D2E/DX2 ! ! A15 A(8,6,9) 112.2679 estimate D2E/DX2 ! ! A16 A(1,10,11) 106.1351 estimate D2E/DX2 ! ! A17 A(1,10,12) 106.1529 estimate D2E/DX2 ! ! A18 A(1,10,13) 108.7144 estimate D2E/DX2 ! ! A19 A(11,10,12) 110.8775 estimate D2E/DX2 ! ! A20 A(11,10,13) 112.2749 estimate D2E/DX2 ! ! A21 A(12,10,13) 112.2828 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 172.0406 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -69.9015 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 51.0331 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 69.245 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -172.6971 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -51.7625 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 69.5063 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -172.4085 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -51.4441 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 172.3567 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -69.5581 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 51.4064 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 172.4278 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -69.5364 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 51.4554 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 69.6862 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -172.278 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -51.2862 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 16 0 -0.000670 -0.000677 -0.581643 2 6 0 1.207963 -1.193016 0.300170 3 1 0 0.941485 -2.196401 -0.032173 4 1 0 2.206050 -0.921821 -0.044165 5 1 0 1.095375 -1.070655 1.377498 6 6 0 0.431019 1.641776 0.299625 7 1 0 1.430796 1.914161 -0.038803 8 1 0 -0.305837 2.370553 -0.038277 9 1 0 0.389209 1.481179 1.377021 10 6 0 -1.637963 -0.447770 0.300661 11 1 0 -2.374123 0.280704 -0.039499 12 1 0 -1.899804 -1.450939 -0.036083 13 1 0 -1.478536 -0.401890 1.378026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.913128 0.000000 3 H 2.451689 1.090066 0.000000 4 H 2.450919 1.090088 1.795501 0.000000 5 H 2.486846 1.090084 1.810569 1.810214 0.000000 6 C 1.913280 2.939335 3.886164 3.137030 2.993403 7 H 2.451607 3.133545 4.139588 2.940041 3.320774 8 H 2.451756 3.886536 4.734228 4.141176 3.976145 9 H 2.486819 2.996879 3.976862 3.330929 2.647740 10 C 1.912872 2.941885 3.134014 3.888453 3.003115 11 H 2.450791 3.888260 4.138763 4.735406 3.983901 12 H 2.451042 3.136528 2.937457 4.139815 3.333755 13 H 2.487039 3.000822 3.326474 3.983608 2.659373 6 7 8 9 10 6 C 0.000000 7 H 1.090083 0.000000 8 H 1.090069 1.795602 0.000000 9 H 1.090102 1.810231 1.810288 0.000000 10 C 2.940559 3.887317 3.135663 2.998136 0.000000 11 H 3.136295 4.140723 2.940285 3.329215 1.090099 12 H 3.887200 4.734639 4.140596 3.979166 1.090094 13 H 2.997652 3.979411 3.326797 2.652248 1.090063 11 12 13 11 H 0.000000 12 H 1.795432 0.000000 13 H 1.810356 1.810435 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 16 0 -0.000670 -0.000677 -0.581643 2 6 0 1.207856 -1.193124 0.300170 3 1 0 0.941288 -2.196485 -0.032173 4 1 0 2.205967 -0.922018 -0.044165 5 1 0 1.095279 -1.070753 1.377498 6 6 0 0.431166 1.641737 0.299625 7 1 0 1.430967 1.914033 -0.038803 8 1 0 -0.305625 2.370580 -0.038277 9 1 0 0.389341 1.481144 1.377021 10 6 0 -1.638003 -0.447623 0.300661 11 1 0 -2.374098 0.280917 -0.039499 12 1 0 -1.899934 -1.450769 -0.036083 13 1 0 -1.478572 -0.401758 1.378026 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4784805 5.4703040 3.4755811 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 180.2108352864 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=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.676979093 A.U. after 12 cycles Convg = 0.2998D-08 -V/T = 2.0054 ********************************************************************** 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 -- -89.16327 -10.42231 -10.42230 -10.42229 -8.22021 Alpha occ. eigenvalues -- -6.18261 -6.18261 -6.17732 -1.03983 -0.91005 Alpha occ. eigenvalues -- -0.90994 -0.81695 -0.65866 -0.64942 -0.64940 Alpha occ. eigenvalues -- -0.61995 -0.61976 -0.60423 -0.57135 -0.57126 Alpha occ. eigenvalues -- -0.51874 Alpha virt. eigenvalues -- -0.19707 -0.19678 -0.16198 -0.10041 -0.05817 Alpha virt. eigenvalues -- -0.04810 -0.04804 -0.02943 -0.02939 -0.00179 Alpha virt. eigenvalues -- -0.00107 0.01476 0.15935 0.17711 0.17715 Alpha virt. eigenvalues -- 0.22876 0.22890 0.25922 0.36357 0.39427 Alpha virt. eigenvalues -- 0.39433 0.46318 0.47979 0.48011 0.56652 Alpha virt. eigenvalues -- 0.57390 0.59509 0.59573 0.64583 0.64588 Alpha virt. eigenvalues -- 0.65221 0.67909 0.68829 0.68840 0.71508 Alpha virt. eigenvalues -- 0.72015 0.72031 0.78904 0.78913 1.08401 Alpha virt. eigenvalues -- 1.10653 1.10728 1.21635 1.23422 1.23452 Alpha virt. eigenvalues -- 1.30001 1.30003 1.37017 1.72099 1.81689 Alpha virt. eigenvalues -- 1.81720 1.82080 1.82272 1.82553 1.82564 Alpha virt. eigenvalues -- 1.84404 1.84411 1.87716 1.87718 1.89103 Alpha virt. eigenvalues -- 2.15513 2.15867 2.15884 2.16745 2.17020 Alpha virt. eigenvalues -- 2.17028 2.35662 2.39488 2.39505 2.59720 Alpha virt. eigenvalues -- 2.59734 2.62110 2.63412 2.63940 2.63947 Alpha virt. eigenvalues -- 2.94426 2.99464 2.99470 3.18926 3.20553 Alpha virt. eigenvalues -- 3.20563 3.22271 3.22386 3.22389 3.68540 Alpha virt. eigenvalues -- 4.18947 4.23458 4.23477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.049407 0.241632 -0.028965 -0.029033 -0.032013 0.241722 2 C 0.241632 5.135626 0.381020 0.381043 0.377335 -0.023536 3 H -0.028965 0.381020 0.463971 -0.015940 -0.018781 0.001557 4 H -0.029033 0.381043 -0.015940 0.463911 -0.018832 -0.000425 5 H -0.032013 0.377335 -0.018781 -0.018832 0.491409 -0.003197 6 C 0.241722 -0.023536 0.001557 -0.000425 -0.003197 5.135566 7 H -0.028997 -0.000433 -0.000009 0.001226 -0.000185 0.381033 8 H -0.028984 0.001558 -0.000040 -0.000009 0.000018 0.381025 9 H -0.032016 -0.003185 0.000017 -0.000182 0.003620 0.377321 10 C 0.241635 -0.023457 -0.000455 0.001554 -0.003130 -0.023484 11 H -0.029031 0.001554 -0.000008 -0.000040 0.000015 -0.000436 12 H -0.029009 -0.000450 0.001239 -0.000009 -0.000181 0.001556 13 H -0.031990 -0.003139 -0.000183 0.000016 0.003540 -0.003173 7 8 9 10 11 12 1 S -0.028997 -0.028984 -0.032016 0.241635 -0.029031 -0.029009 2 C -0.000433 0.001558 -0.003185 -0.023457 0.001554 -0.000450 3 H -0.000009 -0.000040 0.000017 -0.000455 -0.000008 0.001239 4 H 0.001226 -0.000009 -0.000182 0.001554 -0.000040 -0.000009 5 H -0.000185 0.000018 0.003620 -0.003130 0.000015 -0.000181 6 C 0.381033 0.381025 0.377321 -0.023484 -0.000436 0.001556 7 H 0.463964 -0.015933 -0.018829 0.001556 -0.000009 -0.000040 8 H -0.015933 0.463941 -0.018815 -0.000437 0.001227 -0.000009 9 H -0.018829 -0.018815 0.491493 -0.003173 -0.000182 0.000016 10 C 0.001556 -0.000437 -0.003173 5.135557 0.381039 0.381029 11 H -0.000009 0.001227 -0.000182 0.381039 0.463954 -0.015947 12 H -0.000040 -0.000009 0.000016 0.381029 -0.015947 0.463975 13 H 0.000017 -0.000183 0.003589 0.377336 -0.018808 -0.018796 13 1 S -0.031990 2 C -0.003139 3 H -0.000183 4 H 0.000016 5 H 0.003540 6 C -0.003173 7 H 0.000017 8 H -0.000183 9 H 0.003589 10 C 0.377336 11 H -0.018808 12 H -0.018796 13 H 0.491345 Mulliken atomic charges: 1 1 S 0.495643 2 C -0.465565 3 H 0.216577 4 H 0.216721 5 H 0.200383 6 C -0.465527 7 H 0.216639 8 H 0.216642 9 H 0.200327 10 C -0.465568 11 H 0.216674 12 H 0.216625 13 H 0.200430 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.495643 2 C 0.168116 6 C 0.168081 10 C 0.168160 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 434.7287 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0004 Z= 1.0641 Tot= 1.0641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6682 YY= -22.6829 ZZ= -30.5288 XY= 0.0003 XZ= -0.0013 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6251 YY= 2.6104 ZZ= -5.2355 XY= 0.0003 XZ= -0.0013 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3321 YYY= 2.3892 ZZZ= 5.4185 XYY= 2.3181 XXY= -2.4088 XXZ= -0.4389 XZZ= 0.0103 YZZ= 0.0158 YYZ= -0.4250 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.4310 YYYY= -202.0412 ZZZZ= -83.0878 XXXY= -0.0187 XXXZ= -1.9059 YYYX= 0.0239 YYYZ= 1.8852 ZZZX= 0.0109 ZZZY= 0.0198 XXYY= -67.4217 XXZZ= -53.7406 YYZZ= -53.7550 XXYZ= -1.9302 YYXZ= 1.8707 ZZXY= -0.0050 N-N= 1.802108352864D+02 E-N=-1.572079327078D+03 KE= 5.149119165257D+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 16 0.000116742 0.000101570 0.033968856 2 6 -0.013428393 0.013234638 -0.011019293 3 1 0.000083453 -0.000075757 0.000034830 4 1 0.000073125 -0.000092179 0.000029906 5 1 0.000041232 -0.000104518 -0.000368420 6 6 -0.004806347 -0.018226702 -0.011014623 7 1 -0.000009746 0.000085451 0.000002939 8 1 0.000045438 0.000101734 0.000012385 9 1 -0.000021467 0.000079122 -0.000363849 10 6 0.018179385 0.004935860 -0.011041676 11 1 -0.000101362 -0.000043146 0.000047643 12 1 -0.000100963 0.000000796 0.000047727 13 1 -0.000071097 0.000003132 -0.000336424 ------------------------------------------------------------------- Cartesian Forces: Max 0.033968856 RMS 0.008140903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021727106 RMS 0.005283901 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 --- 0.00230 0.00230 0.00230 0.05865 0.07551 Eigenvalues --- 0.07554 0.07555 0.07886 0.07889 0.07891 Eigenvalues --- 0.12671 0.12702 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18897 0.18904 0.18917 0.34801 Eigenvalues --- 0.34801 0.34802 0.34803 0.34803 0.34803 Eigenvalues --- 0.34805 0.34805 0.34805 RFO step: Lambda=-7.37057099D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03932135 RMS(Int)= 0.00032768 Iteration 2 RMS(Cart)= 0.00053935 RMS(Int)= 0.00005725 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61529 -0.02166 0.00000 -0.11028 -0.11028 3.50501 R2 3.61558 -0.02173 0.00000 -0.11066 -0.11066 3.50491 R3 3.61480 -0.02168 0.00000 -0.11029 -0.11029 3.50451 R4 2.05993 0.00004 0.00000 0.00011 0.00011 2.06003 R5 2.05997 0.00004 0.00000 0.00010 0.00010 2.06007 R6 2.05996 -0.00038 0.00000 -0.00108 -0.00108 2.05889 R7 2.05996 0.00001 0.00000 0.00003 0.00003 2.05999 R8 2.05993 0.00003 0.00000 0.00009 0.00009 2.06003 R9 2.05999 -0.00037 0.00000 -0.00103 -0.00103 2.05896 R10 2.05999 0.00002 0.00000 0.00007 0.00007 2.06006 R11 2.05998 0.00001 0.00000 0.00003 0.00003 2.06001 R12 2.05992 -0.00034 0.00000 -0.00097 -0.00097 2.05895 A1 1.75196 0.00108 0.00000 0.01542 0.01522 1.76718 A2 1.75430 0.00091 0.00000 0.01414 0.01392 1.76822 A3 1.75312 0.00090 0.00000 0.01406 0.01385 1.76696 A4 1.85325 0.00013 0.00000 0.00070 0.00070 1.85395 A5 1.85229 0.00015 0.00000 0.00092 0.00092 1.85321 A6 1.89687 0.00003 0.00000 0.00018 0.00018 1.89705 A7 1.93534 -0.00012 0.00000 -0.00078 -0.00078 1.93456 A8 1.95993 -0.00009 0.00000 -0.00063 -0.00063 1.95931 A9 1.95932 -0.00006 0.00000 -0.00022 -0.00022 1.95910 A10 1.85297 0.00010 0.00000 0.00060 0.00060 1.85357 A11 1.85316 0.00013 0.00000 0.00073 0.00073 1.85389 A12 1.89665 -0.00001 0.00000 -0.00003 -0.00003 1.89662 A13 1.93551 -0.00011 0.00000 -0.00075 -0.00075 1.93475 A14 1.95933 -0.00002 0.00000 -0.00002 -0.00002 1.95931 A15 1.95944 -0.00006 0.00000 -0.00040 -0.00040 1.95904 A16 1.85241 0.00016 0.00000 0.00092 0.00092 1.85333 A17 1.85272 0.00015 0.00000 0.00090 0.00090 1.85362 A18 1.89742 -0.00003 0.00000 -0.00018 -0.00018 1.89724 A19 1.93518 -0.00012 0.00000 -0.00064 -0.00064 1.93454 A20 1.95957 -0.00008 0.00000 -0.00051 -0.00051 1.95905 A21 1.95970 -0.00006 0.00000 -0.00032 -0.00032 1.95938 D1 3.00267 0.00070 0.00000 0.01194 0.01199 3.01466 D2 -1.22001 0.00069 0.00000 0.01183 0.01188 -1.20814 D3 0.89070 0.00072 0.00000 0.01219 0.01223 0.90293 D4 1.20855 -0.00069 0.00000 -0.00955 -0.00959 1.19896 D5 -3.01413 -0.00070 0.00000 -0.00966 -0.00970 -3.02384 D6 -0.90343 -0.00067 0.00000 -0.00930 -0.00935 -0.91277 D7 1.21311 -0.00070 0.00000 -0.01183 -0.01188 1.20124 D8 -3.00910 -0.00072 0.00000 -0.01205 -0.01210 -3.02120 D9 -0.89787 -0.00072 0.00000 -0.01213 -0.01218 -0.91005 D10 3.00819 0.00070 0.00000 0.00970 0.00975 3.01794 D11 -1.21402 0.00068 0.00000 0.00948 0.00952 -1.20449 D12 0.89721 0.00068 0.00000 0.00940 0.00944 0.90665 D13 3.00943 0.00077 0.00000 0.01175 0.01179 3.02122 D14 -1.21364 0.00078 0.00000 0.01190 0.01194 -1.20170 D15 0.89807 0.00078 0.00000 0.01193 0.01197 0.91004 D16 1.21625 -0.00077 0.00000 -0.01086 -0.01090 1.20535 D17 -3.00682 -0.00076 0.00000 -0.01071 -0.01075 -3.01757 D18 -0.89511 -0.00076 0.00000 -0.01068 -0.01072 -0.90583 Item Value Threshold Converged? Maximum Force 0.021727 0.000450 NO RMS Force 0.005284 0.000300 NO Maximum Displacement 0.084510 0.001800 NO RMS Displacement 0.039735 0.001200 NO Predicted change in Energy=-3.832674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000221 -0.000401 -0.536922 2 6 0 1.177985 -1.163998 0.298572 3 1 0 0.909714 -2.164666 -0.040637 4 1 0 2.173899 -0.890237 -0.050166 5 1 0 1.073383 -1.051995 1.377256 6 6 0 0.419897 1.601492 0.298198 7 1 0 1.419074 1.870417 -0.044785 8 1 0 -0.317072 2.327034 -0.046509 9 1 0 0.379728 1.453458 1.376902 10 6 0 -1.596785 -0.436404 0.299790 11 1 0 -2.330036 0.292431 -0.045952 12 1 0 -1.855443 -1.438770 -0.041817 13 1 0 -1.449159 -0.393157 1.378427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.854772 0.000000 3 H 2.399651 1.090124 0.000000 4 H 2.399070 1.090141 1.795111 0.000000 5 H 2.433630 1.089515 1.809763 1.809650 0.000000 6 C 1.854720 2.867513 3.812962 3.067017 2.938095 7 H 2.399283 3.063281 4.067108 2.861993 3.268363 8 H 2.399553 3.813343 4.656223 4.068880 3.921519 9 H 2.433268 2.941273 3.921878 3.278488 2.599703 10 C 1.854509 2.868579 3.063547 3.813986 2.944433 11 H 2.398925 3.813934 4.066120 4.656624 3.926355 12 H 2.399143 3.064808 2.858849 4.066516 3.277405 13 H 2.433566 2.943156 3.273571 3.926132 2.607161 6 7 8 9 10 6 C 0.000000 7 H 1.090098 0.000000 8 H 1.090118 1.795190 0.000000 9 H 1.089555 1.809776 1.809631 0.000000 10 C 2.867059 3.812553 3.064993 2.939108 0.000000 11 H 3.064998 4.067662 2.862104 3.273427 1.090135 12 H 3.812607 4.655447 4.067910 3.920936 1.090109 13 H 2.939198 3.921232 3.272843 2.599003 1.089551 11 12 13 11 H 0.000000 12 H 1.795080 0.000000 13 H 1.809649 1.809825 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 16 0 0.000058 -0.000461 -0.552070 2 6 0 1.538711 -0.611987 0.283851 3 1 0 1.682524 -1.637883 -0.055596 4 1 0 2.348853 0.028956 -0.064388 5 1 0 1.398263 -0.550018 1.362497 6 6 0 -0.238871 1.638088 0.283428 7 1 0 0.576162 2.275851 -0.059055 8 1 0 -1.200475 2.018440 -0.061546 9 1 0 -0.218480 1.485811 1.362096 10 6 0 -1.299921 -1.025406 0.283841 11 1 0 -2.259387 -0.640572 -0.062165 12 1 0 -1.146594 -2.049112 -0.057999 13 1 0 -1.181314 -0.928267 1.362552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7767053 5.7712297 3.6396268 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 184.3252626869 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=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.681969146 A.U. after 12 cycles Convg = 0.3225D-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 16 0.000075509 -0.000105881 0.013158352 2 6 -0.007901933 0.007882530 -0.006881921 3 1 0.001514492 -0.001088618 0.000826796 4 1 0.001103129 -0.001525169 0.000846002 5 1 0.001470057 -0.001497127 0.000850618 6 6 -0.002839049 -0.010757992 -0.006898931 7 1 0.000189951 0.001882879 0.000845927 8 1 0.000765337 0.001723855 0.000818045 9 1 0.000515054 0.002064758 0.000801821 10 6 0.010715125 0.002904133 -0.006887188 11 1 -0.001711467 -0.000779835 0.000837760 12 1 -0.001871197 -0.000198457 0.000859071 13 1 -0.002025007 -0.000505076 0.000823648 ------------------------------------------------------------------- Cartesian Forces: Max 0.013158352 RMS 0.004320375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006782368 RMS 0.002180922 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= -4.99D-03 DEPred=-3.83D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9542D-01 Trust test= 1.30D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.05031 0.07548 Eigenvalues --- 0.07549 0.07552 0.07865 0.07880 0.07882 Eigenvalues --- 0.10921 0.12923 0.12942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18900 0.18912 0.21248 0.34801 Eigenvalues --- 0.34801 0.34802 0.34802 0.34803 0.34804 Eigenvalues --- 0.34805 0.34805 0.34898 RFO step: Lambda=-1.37116419D-03 EMin= 2.29992822D-03 Quartic linear search produced a step of 0.43189. Iteration 1 RMS(Cart)= 0.02147631 RMS(Int)= 0.00076482 Iteration 2 RMS(Cart)= 0.00100654 RMS(Int)= 0.00025706 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00025706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50501 -0.00678 -0.04763 -0.01833 -0.06596 3.43905 R2 3.50491 -0.00667 -0.04779 -0.01740 -0.06519 3.43972 R3 3.50451 -0.00670 -0.04763 -0.01767 -0.06531 3.43921 R4 2.06003 0.00037 0.00005 0.00150 0.00155 2.06158 R5 2.06007 0.00036 0.00004 0.00144 0.00149 2.06155 R6 2.05889 0.00053 -0.00046 0.00246 0.00200 2.06089 R7 2.05999 0.00037 0.00001 0.00150 0.00151 2.06150 R8 2.06003 0.00037 0.00004 0.00147 0.00152 2.06154 R9 2.05896 0.00051 -0.00045 0.00236 0.00192 2.06088 R10 2.06006 0.00036 0.00003 0.00147 0.00150 2.06156 R11 2.06001 0.00036 0.00001 0.00145 0.00146 2.06147 R12 2.05895 0.00052 -0.00042 0.00240 0.00198 2.06093 A1 1.76718 0.00107 0.00657 0.01953 0.02538 1.79255 A2 1.76822 0.00102 0.00601 0.01937 0.02464 1.79286 A3 1.76696 0.00095 0.00598 0.01858 0.02379 1.79075 A4 1.85395 0.00215 0.00030 0.01831 0.01838 1.87233 A5 1.85321 0.00222 0.00040 0.01900 0.01916 1.87237 A6 1.89705 0.00263 0.00008 0.02424 0.02403 1.92108 A7 1.93456 -0.00216 -0.00034 -0.02134 -0.02187 1.91269 A8 1.95931 -0.00210 -0.00027 -0.01745 -0.01801 1.94129 A9 1.95910 -0.00209 -0.00010 -0.01715 -0.01756 1.94154 A10 1.85357 0.00226 0.00026 0.01942 0.01943 1.87300 A11 1.85389 0.00223 0.00031 0.01904 0.01911 1.87300 A12 1.89662 0.00261 -0.00001 0.02410 0.02379 1.92041 A13 1.93475 -0.00218 -0.00033 -0.02133 -0.02186 1.91289 A14 1.95931 -0.00213 -0.00001 -0.01773 -0.01804 1.94127 A15 1.95904 -0.00213 -0.00017 -0.01776 -0.01823 1.94081 A16 1.85333 0.00223 0.00040 0.01895 0.01911 1.87244 A17 1.85362 0.00225 0.00039 0.01925 0.01940 1.87302 A18 1.89724 0.00257 -0.00008 0.02373 0.02337 1.92061 A19 1.93454 -0.00217 -0.00028 -0.02123 -0.02171 1.91283 A20 1.95905 -0.00212 -0.00022 -0.01772 -0.01824 1.94082 A21 1.95938 -0.00210 -0.00014 -0.01731 -0.01775 1.94163 D1 3.01466 0.00095 0.00518 0.01909 0.02447 3.03913 D2 -1.20814 0.00059 0.00513 0.01265 0.01789 -1.19025 D3 0.90293 0.00080 0.00528 0.01623 0.02168 0.92460 D4 1.19896 -0.00058 -0.00414 -0.01037 -0.01463 1.18432 D5 -3.02384 -0.00094 -0.00419 -0.01682 -0.02121 -3.04505 D6 -0.91277 -0.00074 -0.00404 -0.01324 -0.01743 -0.93020 D7 1.20124 -0.00064 -0.00513 -0.01230 -0.01754 1.18369 D8 -3.02120 -0.00097 -0.00523 -0.01817 -0.02358 -3.04478 D9 -0.91005 -0.00081 -0.00526 -0.01536 -0.02077 -0.93082 D10 3.01794 0.00096 0.00421 0.01777 0.02217 3.04011 D11 -1.20449 0.00062 0.00411 0.01191 0.01614 -1.18836 D12 0.90665 0.00078 0.00408 0.01472 0.01894 0.92560 D13 3.02122 0.00098 0.00509 0.02039 0.02566 3.04688 D14 -1.20170 0.00066 0.00516 0.01449 0.01976 -1.18194 D15 0.91004 0.00084 0.00517 0.01779 0.02310 0.93314 D16 1.20535 -0.00065 -0.00471 -0.00983 -0.01465 1.19070 D17 -3.01757 -0.00098 -0.00464 -0.01573 -0.02055 -3.03812 D18 -0.90583 -0.00079 -0.00463 -0.01244 -0.01721 -0.92304 Item Value Threshold Converged? Maximum Force 0.006782 0.000450 NO RMS Force 0.002181 0.000300 NO Maximum Displacement 0.083434 0.001800 NO RMS Displacement 0.021302 0.001200 NO Predicted change in Energy=-1.379093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000297 -0.000601 -0.492771 2 6 0 1.167619 -1.154298 0.293527 3 1 0 0.911958 -2.157848 -0.049518 4 1 0 2.167291 -0.891982 -0.055712 5 1 0 1.095559 -1.077737 1.379021 6 6 0 0.415856 1.587443 0.293764 7 1 0 1.412204 1.869037 -0.049822 8 1 0 -0.312155 2.322025 -0.053362 9 1 0 0.386605 1.485678 1.379180 10 6 0 -1.582209 -0.432150 0.295683 11 1 0 -2.324957 0.286475 -0.053644 12 1 0 -1.852537 -1.432594 -0.044994 13 1 0 -1.480567 -0.398245 1.381005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.819868 0.000000 3 H 2.383551 1.090943 0.000000 4 H 2.383578 1.090927 1.782784 0.000000 5 H 2.421452 1.090574 1.800298 1.800437 0.000000 6 C 1.820222 2.842937 3.793569 3.055684 2.956851 7 H 2.384373 3.052583 4.057839 2.862415 3.290188 8 H 2.384386 3.794059 4.644107 4.059248 3.948641 9 H 2.421252 2.959408 3.948729 3.298943 2.659646 10 C 1.819950 2.843071 3.052550 3.793899 2.959872 11 H 2.383705 3.794000 4.056149 4.644249 3.951397 12 H 2.384135 3.051784 2.858049 4.056032 3.293177 13 H 2.421180 2.960931 3.296479 3.951556 2.664234 6 7 8 9 10 6 C 0.000000 7 H 1.090897 0.000000 8 H 1.090920 1.782869 0.000000 9 H 1.090569 1.800240 1.799977 0.000000 10 C 2.840955 3.792274 3.052925 2.954363 0.000000 11 H 3.053729 4.058434 2.862662 3.292969 1.090929 12 H 3.792227 4.643202 4.058326 3.944407 1.090883 13 H 2.953213 3.944104 3.289751 2.652452 1.090598 11 12 13 11 H 0.000000 12 H 1.782822 0.000000 13 H 1.800015 1.800476 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 16 0 0.000804 -0.000201 -0.521739 2 6 0 1.641065 -0.033990 0.265866 3 1 0 2.146690 -0.937727 -0.077294 4 1 0 2.185919 0.844617 -0.082423 5 1 0 1.535216 -0.028687 1.351278 6 6 0 -0.791532 1.437323 0.264988 7 1 0 -0.262364 2.327623 -0.077653 8 1 0 -1.824984 1.469243 -0.082956 9 1 0 -0.743578 1.342741 1.350389 10 6 0 -0.850685 -1.403016 0.265212 11 1 0 -1.883842 -1.392813 -0.084945 12 1 0 -0.357840 -2.314597 -0.075595 13 1 0 -0.801174 -1.309085 1.350629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9317961 5.9231685 3.6819921 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 186.2430372368 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=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683242168 A.U. after 12 cycles Convg = 0.3300D-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 16 -0.000028712 0.000147318 -0.002648317 2 6 -0.000425488 0.000409434 0.000284228 3 1 0.000098257 -0.000431055 -0.000031040 4 1 0.000445705 -0.000098085 -0.000012684 5 1 0.000577124 -0.000578297 0.000640466 6 6 -0.000101307 -0.000530458 0.000290194 7 1 0.000329228 0.000289482 -0.000053150 8 1 -0.000141746 0.000391881 -0.000094182 9 1 0.000221886 0.000755021 0.000685510 10 6 0.000507112 0.000120143 0.000332023 11 1 -0.000424911 0.000133103 -0.000061719 12 1 -0.000290818 -0.000342081 -0.000027713 13 1 -0.000766329 -0.000266406 0.000696384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648317 RMS 0.000571103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001329839 RMS 0.000523529 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-03 DEPred=-1.38D-03 R= 9.23D-01 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1290D-01 Trust test= 9.23D-01 RLast= 1.71D-01 DXMaxT set to 5.13D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.04909 0.07284 Eigenvalues --- 0.07287 0.07287 0.07586 0.07675 0.07679 Eigenvalues --- 0.11328 0.13363 0.13395 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16219 0.18901 0.18912 0.22777 0.34801 Eigenvalues --- 0.34801 0.34802 0.34803 0.34803 0.34804 Eigenvalues --- 0.34805 0.34805 0.35020 RFO step: Lambda=-6.25787790D-05 EMin= 2.29997509D-03 Quartic linear search produced a step of -0.02109. Iteration 1 RMS(Cart)= 0.00609168 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43905 0.00128 0.00139 0.00331 0.00470 3.44376 R2 3.43972 0.00122 0.00138 0.00300 0.00437 3.44410 R3 3.43921 0.00133 0.00138 0.00356 0.00494 3.44415 R4 2.06158 0.00038 -0.00003 0.00103 0.00100 2.06259 R5 2.06155 0.00039 -0.00003 0.00105 0.00101 2.06257 R6 2.06089 0.00056 -0.00004 0.00149 0.00144 2.06233 R7 2.06150 0.00039 -0.00003 0.00106 0.00103 2.06252 R8 2.06154 0.00039 -0.00003 0.00105 0.00102 2.06256 R9 2.06088 0.00061 -0.00004 0.00160 0.00156 2.06244 R10 2.06156 0.00040 -0.00003 0.00108 0.00105 2.06260 R11 2.06147 0.00040 -0.00003 0.00107 0.00104 2.06251 R12 2.06093 0.00061 -0.00004 0.00161 0.00157 2.06250 A1 1.79255 0.00000 -0.00054 0.00076 0.00024 1.79279 A2 1.79286 -0.00008 -0.00052 0.00018 -0.00033 1.79253 A3 1.79075 0.00014 -0.00050 0.00171 0.00122 1.79197 A4 1.87233 0.00006 -0.00039 -0.00007 -0.00045 1.87187 A5 1.87237 0.00010 -0.00040 0.00021 -0.00020 1.87218 A6 1.92108 0.00127 -0.00051 0.00790 0.00739 1.92847 A7 1.91269 -0.00029 0.00046 -0.00276 -0.00229 1.91040 A8 1.94129 -0.00054 0.00038 -0.00255 -0.00217 1.93912 A9 1.94154 -0.00055 0.00037 -0.00253 -0.00216 1.93938 A10 1.87300 0.00003 -0.00041 -0.00028 -0.00069 1.87231 A11 1.87300 -0.00002 -0.00040 -0.00055 -0.00095 1.87204 A12 1.92041 0.00128 -0.00050 0.00801 0.00751 1.92792 A13 1.91289 -0.00026 0.00046 -0.00282 -0.00236 1.91054 A14 1.94127 -0.00051 0.00038 -0.00229 -0.00191 1.93936 A15 1.94081 -0.00047 0.00038 -0.00194 -0.00155 1.93925 A16 1.87244 0.00003 -0.00040 -0.00015 -0.00055 1.87189 A17 1.87302 0.00003 -0.00041 -0.00030 -0.00071 1.87231 A18 1.92061 0.00130 -0.00049 0.00814 0.00764 1.92825 A19 1.91283 -0.00028 0.00046 -0.00284 -0.00238 1.91044 A20 1.94082 -0.00050 0.00038 -0.00202 -0.00163 1.93918 A21 1.94163 -0.00055 0.00037 -0.00267 -0.00229 1.93934 D1 3.03913 0.00020 -0.00052 0.00631 0.00580 3.04492 D2 -1.19025 -0.00006 -0.00038 0.00317 0.00279 -1.18746 D3 0.92460 0.00008 -0.00046 0.00484 0.00438 0.92898 D4 1.18432 0.00007 0.00031 0.00421 0.00452 1.18885 D5 -3.04505 -0.00019 0.00045 0.00107 0.00152 -3.04353 D6 -0.93020 -0.00005 0.00037 0.00273 0.00311 -0.92709 D7 1.18369 0.00016 0.00037 -0.00077 -0.00040 1.18329 D8 -3.04478 -0.00014 0.00050 -0.00449 -0.00399 -3.04877 D9 -0.93082 0.00002 0.00044 -0.00250 -0.00206 -0.93288 D10 3.04011 0.00012 -0.00047 0.00016 -0.00031 3.03980 D11 -1.18836 -0.00018 -0.00034 -0.00356 -0.00390 -1.19226 D12 0.92560 -0.00002 -0.00040 -0.00157 -0.00197 0.92362 D13 3.04688 0.00016 -0.00054 0.00015 -0.00039 3.04649 D14 -1.18194 -0.00013 -0.00042 -0.00340 -0.00381 -1.18575 D15 0.93314 -0.00002 -0.00049 -0.00206 -0.00255 0.93060 D16 1.19070 0.00014 0.00031 -0.00123 -0.00091 1.18979 D17 -3.03812 -0.00015 0.00043 -0.00478 -0.00434 -3.04246 D18 -0.92304 -0.00004 0.00036 -0.00344 -0.00307 -0.92611 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.022363 0.001800 NO RMS Displacement 0.006095 0.001200 NO Predicted change in Energy=-3.183027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000250 -0.000281 -0.492711 2 6 0 1.168864 -1.155663 0.294213 3 1 0 0.915759 -2.158931 -0.053212 4 1 0 2.169052 -0.891834 -0.054087 5 1 0 1.100296 -1.087313 1.381248 6 6 0 0.416900 1.590195 0.293426 7 1 0 1.413732 1.870618 -0.051440 8 1 0 -0.309554 2.325298 -0.057527 9 1 0 0.388545 1.497512 1.380509 10 6 0 -1.584645 -0.433314 0.297173 11 1 0 -2.327622 0.286057 -0.051865 12 1 0 -1.856172 -1.432672 -0.047469 13 1 0 -1.489940 -0.404468 1.384102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822357 0.000000 3 H 2.385792 1.091473 0.000000 4 H 2.386028 1.091464 1.782212 0.000000 5 H 2.429930 1.091337 1.800026 1.800177 0.000000 6 C 1.822537 2.846961 3.798022 3.057985 2.969754 7 H 2.386279 3.055783 4.060202 2.863853 3.301544 8 H 2.386079 3.798228 4.648626 4.061212 3.962785 9 H 2.429712 2.971242 3.962712 3.307151 2.681028 10 C 1.822564 2.846684 3.058193 3.797876 2.968475 11 H 2.385999 3.797860 4.061710 4.648388 3.961134 12 H 2.386301 3.056849 2.865499 4.061401 3.301698 13 H 2.430014 2.970083 3.306267 3.961583 2.678733 6 7 8 9 10 6 C 0.000000 7 H 1.091441 0.000000 8 H 1.091458 1.782270 0.000000 9 H 1.091396 1.800193 1.800145 0.000000 10 C 2.846188 3.797354 3.059675 2.965668 0.000000 11 H 3.058170 4.063073 2.868996 3.301043 1.091483 12 H 3.797472 4.648012 4.063800 3.957759 1.091431 13 H 2.967203 3.958296 3.305031 2.673246 1.091429 11 12 13 11 H 0.000000 12 H 1.782221 0.000000 13 H 1.800149 1.800202 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 16 0 0.000289 0.000150 -0.521915 2 6 0 1.622149 0.264509 0.265912 3 1 0 2.284544 -0.529975 -0.082429 4 1 0 1.997451 1.228960 -0.080895 5 1 0 1.526186 0.247738 1.352892 6 6 0 -1.040522 1.272165 0.265695 7 1 0 -0.680612 2.243663 -0.077673 8 1 0 -2.062236 1.117814 -0.085809 9 1 0 -0.982618 1.193157 1.352686 10 6 0 -0.582092 -1.536861 0.265595 11 1 0 -1.600808 -1.713832 -0.084025 12 1 0 0.066302 -2.343943 -0.079985 13 1 0 -0.550044 -1.444858 1.352667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9106852 5.9078071 3.6695956 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 185.9767046726 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=19065846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683255010 A.U. after 12 cycles Convg = 0.5067D-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 16 -0.000222277 0.000096731 -0.000147757 2 6 -0.000026025 0.000048973 0.000054562 3 1 0.000014488 -0.000072562 -0.000011982 4 1 0.000088775 -0.000021855 -0.000011003 5 1 0.000129504 -0.000102902 0.000090782 6 6 -0.000046018 -0.000149206 0.000100202 7 1 0.000061506 0.000053623 -0.000039052 8 1 -0.000032040 0.000059323 -0.000009240 9 1 0.000078408 0.000133301 -0.000004179 10 6 0.000151480 0.000033158 0.000073717 11 1 -0.000078647 0.000020423 -0.000002987 12 1 -0.000044743 -0.000072621 -0.000036508 13 1 -0.000074411 -0.000026387 -0.000056554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222277 RMS 0.000081908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293739 RMS 0.000086558 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-05 DEPred=-3.18D-05 R= 4.03D-01 Trust test= 4.03D-01 RLast= 2.18D-02 DXMaxT set to 5.13D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00234 0.04734 0.07226 Eigenvalues --- 0.07230 0.07233 0.07455 0.07678 0.07680 Eigenvalues --- 0.11309 0.13274 0.13392 0.15453 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16179 0.18778 0.18911 0.21517 0.34442 Eigenvalues --- 0.34801 0.34802 0.34802 0.34803 0.34804 Eigenvalues --- 0.34805 0.34805 0.35401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08123155D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16051 -0.16051 Iteration 1 RMS(Cart)= 0.00481347 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44376 0.00029 0.00075 0.00064 0.00140 3.44515 R2 3.44410 0.00012 0.00070 -0.00040 0.00030 3.44440 R3 3.44415 0.00003 0.00079 -0.00104 -0.00025 3.44390 R4 2.06259 0.00007 0.00016 0.00011 0.00027 2.06286 R5 2.06257 0.00007 0.00016 0.00014 0.00030 2.06287 R6 2.06233 0.00008 0.00023 0.00011 0.00034 2.06267 R7 2.06252 0.00008 0.00017 0.00017 0.00033 2.06286 R8 2.06256 0.00006 0.00016 0.00009 0.00026 2.06281 R9 2.06244 -0.00002 0.00025 -0.00024 0.00001 2.06245 R10 2.06260 0.00007 0.00017 0.00013 0.00029 2.06290 R11 2.06251 0.00009 0.00017 0.00018 0.00035 2.06286 R12 2.06250 -0.00007 0.00025 -0.00042 -0.00017 2.06233 A1 1.79279 -0.00002 0.00004 0.00047 0.00050 1.79330 A2 1.79253 0.00004 -0.00005 0.00105 0.00100 1.79353 A3 1.79197 0.00012 0.00020 0.00162 0.00181 1.79379 A4 1.87187 0.00000 -0.00007 -0.00005 -0.00012 1.87175 A5 1.87218 0.00003 -0.00003 0.00015 0.00012 1.87230 A6 1.92847 0.00024 0.00119 0.00104 0.00222 1.93070 A7 1.91040 -0.00005 -0.00037 -0.00038 -0.00075 1.90965 A8 1.93912 -0.00010 -0.00035 -0.00031 -0.00066 1.93846 A9 1.93938 -0.00011 -0.00035 -0.00043 -0.00078 1.93860 A10 1.87231 -0.00002 -0.00011 -0.00024 -0.00035 1.87196 A11 1.87204 -0.00001 -0.00015 0.00000 -0.00016 1.87189 A12 1.92792 0.00023 0.00121 0.00095 0.00215 1.93007 A13 1.91054 -0.00004 -0.00038 -0.00034 -0.00072 1.90982 A14 1.93936 -0.00009 -0.00031 -0.00033 -0.00064 1.93871 A15 1.93925 -0.00007 -0.00025 -0.00003 -0.00028 1.93897 A16 1.87189 0.00003 -0.00009 0.00016 0.00008 1.87197 A17 1.87231 -0.00001 -0.00011 -0.00013 -0.00024 1.87207 A18 1.92825 0.00012 0.00123 0.00009 0.00131 1.92956 A19 1.91044 -0.00004 -0.00038 -0.00024 -0.00062 1.90982 A20 1.93918 -0.00005 -0.00026 -0.00002 -0.00029 1.93890 A21 1.93934 -0.00003 -0.00037 0.00013 -0.00024 1.93910 D1 3.04492 0.00009 0.00093 -0.00149 -0.00056 3.04436 D2 -1.18746 0.00004 0.00045 -0.00188 -0.00144 -1.18889 D3 0.92898 0.00006 0.00070 -0.00170 -0.00100 0.92799 D4 1.18885 -0.00005 0.00073 -0.00368 -0.00295 1.18589 D5 -3.04353 -0.00010 0.00024 -0.00407 -0.00383 -3.04736 D6 -0.92709 -0.00007 0.00050 -0.00389 -0.00339 -0.93048 D7 1.18329 0.00001 -0.00006 0.00843 0.00837 1.19166 D8 -3.04877 -0.00005 -0.00064 0.00791 0.00727 -3.04150 D9 -0.93288 -0.00001 -0.00033 0.00843 0.00810 -0.92478 D10 3.03980 0.00008 -0.00005 0.01019 0.01014 3.04993 D11 -1.19226 0.00002 -0.00063 0.00966 0.00904 -1.18323 D12 0.92362 0.00006 -0.00032 0.01018 0.00987 0.93349 D13 3.04649 0.00003 -0.00006 -0.00132 -0.00138 3.04511 D14 -1.18575 -0.00001 -0.00061 -0.00158 -0.00219 -1.18795 D15 0.93060 0.00000 -0.00041 -0.00145 -0.00185 0.92874 D16 1.18979 0.00001 -0.00015 -0.00262 -0.00277 1.18702 D17 -3.04246 -0.00004 -0.00070 -0.00288 -0.00358 -3.04604 D18 -0.92611 -0.00002 -0.00049 -0.00275 -0.00324 -0.92935 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018185 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-2.162652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000084 -0.000183 -0.491033 2 6 0 1.169292 -1.156198 0.296286 3 1 0 0.915055 -2.159665 -0.050191 4 1 0 2.169495 -0.894026 -0.053715 5 1 0 1.103654 -1.088232 1.383707 6 6 0 0.417559 1.591044 0.293694 7 1 0 1.410917 1.875044 -0.058744 8 1 0 -0.313604 2.324208 -0.051916 9 1 0 0.398168 1.499440 1.381071 10 6 0 -1.585819 -0.433592 0.295649 11 1 0 -2.327912 0.287130 -0.052968 12 1 0 -1.857862 -1.431870 -0.052287 13 1 0 -1.493894 -0.407897 1.382804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.823097 0.000000 3 H 2.386459 1.091618 0.000000 4 H 2.386897 1.091623 1.781987 0.000000 5 H 2.432434 1.091518 1.799890 1.799976 0.000000 6 C 1.822697 2.848236 3.799155 3.060318 2.972772 7 H 2.386267 3.061512 4.065074 2.871100 3.309996 8 H 2.386192 3.799139 4.649164 4.064827 3.964136 9 H 2.431511 2.970490 3.962920 3.305282 2.682119 10 C 1.822434 2.848298 3.058317 3.799532 2.974170 11 H 2.386050 3.799423 4.062468 4.649925 3.966271 12 H 2.386119 3.059602 2.866838 4.063113 3.309191 13 H 2.430837 2.972043 3.305329 3.964888 2.685166 6 7 8 9 10 6 C 0.000000 7 H 1.091617 0.000000 8 H 1.091593 1.782068 0.000000 9 H 1.091401 1.799946 1.800087 0.000000 10 C 2.848276 3.799450 3.056925 2.975056 0.000000 11 H 3.059081 4.062062 2.864808 3.310238 1.091639 12 H 3.799375 4.649800 4.061140 3.966959 1.091617 13 H 2.972471 3.965830 3.303923 2.686604 1.091337 11 12 13 11 H 0.000000 12 H 1.782108 0.000000 13 H 1.800025 1.800133 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 16 0 -0.000362 -0.000130 -0.520917 2 6 0 1.640289 -0.119078 0.265086 3 1 0 2.099068 -1.046671 -0.082364 4 1 0 2.229709 0.730519 -0.084786 5 1 0 1.547049 -0.110826 1.352583 6 6 0 -0.716672 1.480042 0.265350 7 1 0 -0.146643 2.341778 -0.086936 8 1 0 -1.749124 1.562185 -0.079426 9 1 0 -0.671047 1.397090 1.352637 10 6 0 -0.923121 -1.360742 0.265542 11 1 0 -1.955794 -1.295157 -0.082253 12 1 0 -0.481246 -2.295965 -0.083360 13 1 0 -0.869146 -1.282201 1.352710 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9062309 5.9059544 3.6650483 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 185.9230241107 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=19065846. SCF Done: E(RB3LYP) = -517.683270791 A.U. after 9 cycles Convg = 0.9691D-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 16 0.000283094 -0.000118842 0.000060965 2 6 -0.000021070 0.000002688 -0.000028271 3 1 -0.000030568 0.000021704 -0.000021512 4 1 -0.000044528 0.000045935 -0.000029145 5 1 -0.000077288 0.000058439 -0.000094071 6 6 -0.000024400 0.000088505 0.000003405 7 1 -0.000006793 -0.000025136 -0.000018637 8 1 -0.000000053 -0.000003170 -0.000008508 9 1 -0.000058271 -0.000051201 -0.000039759 10 6 -0.000075830 -0.000006508 0.000061811 11 1 0.000035510 0.000000322 0.000006490 12 1 0.000030839 0.000006004 0.000008780 13 1 -0.000010641 -0.000018740 0.000098453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283094 RMS 0.000064761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259217 RMS 0.000061451 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 1 2 3 4 5 DE= -1.58D-05 DEPred=-2.16D-06 R= 7.30D+00 SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.6259D-01 7.1728D-02 Trust test= 7.30D+00 RLast= 2.39D-02 DXMaxT set to 5.13D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00291 0.04663 0.07204 Eigenvalues --- 0.07218 0.07228 0.07394 0.07678 0.07708 Eigenvalues --- 0.11349 0.13289 0.13827 0.15068 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16556 0.18906 0.19901 0.23597 0.34290 Eigenvalues --- 0.34801 0.34802 0.34803 0.34803 0.34804 Eigenvalues --- 0.34805 0.35226 0.35492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23071693D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55013 0.50318 -0.05331 Iteration 1 RMS(Cart)= 0.00231743 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44515 -0.00026 -0.00038 -0.00030 -0.00068 3.44448 R2 3.44440 -0.00003 0.00010 -0.00012 -0.00003 3.44437 R3 3.44390 0.00008 0.00037 -0.00009 0.00028 3.44418 R4 2.06286 0.00000 -0.00007 0.00005 -0.00002 2.06284 R5 2.06287 -0.00002 -0.00008 0.00003 -0.00005 2.06282 R6 2.06267 -0.00008 -0.00008 -0.00006 -0.00014 2.06253 R7 2.06286 0.00000 -0.00010 0.00008 -0.00002 2.06284 R8 2.06281 0.00000 -0.00006 0.00004 -0.00002 2.06279 R9 2.06245 -0.00003 0.00008 -0.00015 -0.00007 2.06238 R10 2.06290 -0.00002 -0.00008 0.00004 -0.00004 2.06286 R11 2.06286 -0.00002 -0.00010 0.00007 -0.00004 2.06282 R12 2.06233 0.00009 0.00016 -0.00005 0.00011 2.06244 A1 1.79330 0.00009 -0.00021 0.00050 0.00029 1.79358 A2 1.79353 -0.00005 -0.00047 0.00020 -0.00027 1.79326 A3 1.79379 -0.00008 -0.00075 0.00036 -0.00039 1.79340 A4 1.87175 -0.00003 0.00003 -0.00011 -0.00008 1.87167 A5 1.87230 -0.00005 -0.00006 -0.00006 -0.00013 1.87217 A6 1.93070 -0.00014 -0.00061 0.00002 -0.00058 1.93011 A7 1.90965 0.00006 0.00021 0.00006 0.00028 1.90992 A8 1.93846 0.00007 0.00018 0.00002 0.00020 1.93866 A9 1.93860 0.00009 0.00023 0.00007 0.00030 1.93890 A10 1.87196 -0.00002 0.00012 -0.00014 -0.00002 1.87194 A11 1.87189 0.00002 0.00002 0.00005 0.00007 1.87196 A12 1.93007 -0.00010 -0.00057 0.00013 -0.00044 1.92963 A13 1.90982 0.00002 0.00020 -0.00008 0.00012 1.90994 A14 1.93871 0.00006 0.00019 0.00004 0.00023 1.93894 A15 1.93897 0.00002 0.00004 -0.00001 0.00004 1.93901 A16 1.87197 -0.00005 -0.00006 -0.00009 -0.00016 1.87181 A17 1.87207 -0.00004 0.00007 -0.00021 -0.00014 1.87193 A18 1.92956 0.00006 -0.00018 0.00032 0.00014 1.92970 A19 1.90982 0.00003 0.00015 -0.00006 0.00009 1.90991 A20 1.93890 0.00001 0.00004 0.00001 0.00005 1.93895 A21 1.93910 -0.00001 -0.00002 0.00002 0.00001 1.93911 D1 3.04436 -0.00004 0.00056 0.00093 0.00150 3.04586 D2 -1.18889 -0.00002 0.00080 0.00091 0.00171 -1.18718 D3 0.92799 -0.00002 0.00068 0.00097 0.00165 0.92964 D4 1.18589 0.00003 0.00157 0.00034 0.00191 1.18780 D5 -3.04736 0.00005 0.00180 0.00032 0.00212 -3.04524 D6 -0.93048 0.00005 0.00169 0.00037 0.00206 -0.92842 D7 1.19166 0.00000 -0.00379 -0.00067 -0.00445 1.18721 D8 -3.04150 0.00002 -0.00348 -0.00080 -0.00429 -3.04578 D9 -0.92478 0.00000 -0.00375 -0.00070 -0.00446 -0.92924 D10 3.04993 -0.00005 -0.00458 -0.00019 -0.00477 3.04516 D11 -1.18323 -0.00003 -0.00427 -0.00033 -0.00460 -1.18783 D12 0.93349 -0.00005 -0.00454 -0.00023 -0.00478 0.92871 D13 3.04511 0.00003 0.00060 -0.00145 -0.00084 3.04427 D14 -1.18795 0.00002 0.00078 -0.00168 -0.00089 -1.18884 D15 0.92874 0.00002 0.00070 -0.00159 -0.00089 0.92785 D16 1.18702 -0.00003 0.00120 -0.00215 -0.00095 1.18607 D17 -3.04604 -0.00004 0.00138 -0.00238 -0.00100 -3.04704 D18 -0.92935 -0.00004 0.00129 -0.00230 -0.00100 -0.93035 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.008650 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-6.869923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000130 -0.000345 -0.491174 2 6 0 1.169248 -1.156133 0.295649 3 1 0 0.915872 -2.159381 -0.052065 4 1 0 2.169463 -0.892692 -0.053280 5 1 0 1.102240 -1.088980 1.382962 6 6 0 0.417277 1.591081 0.293239 7 1 0 1.412398 1.872987 -0.055864 8 1 0 -0.311435 2.325076 -0.055740 9 1 0 0.393590 1.500319 1.380566 10 6 0 -1.585433 -0.433736 0.296731 11 1 0 -2.327473 0.287480 -0.050908 12 1 0 -1.857990 -1.431699 -0.051648 13 1 0 -1.492663 -0.408773 1.383892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822740 0.000000 3 H 2.386066 1.091609 0.000000 4 H 2.386455 1.091597 1.782132 0.000000 5 H 2.431611 1.091444 1.799942 1.800079 0.000000 6 C 1.822682 2.848272 3.799184 3.059307 2.973112 7 H 2.386232 3.059126 4.062825 2.867426 3.307516 8 H 2.386230 3.799304 4.649370 4.063113 3.965364 9 H 2.431135 2.972445 3.964671 3.306984 2.684522 10 C 1.822582 2.847828 3.058764 3.798999 2.972007 11 H 2.386043 3.798838 4.062808 4.649220 3.964032 12 H 2.386127 3.059530 2.867723 4.063363 3.307344 13 H 2.431119 2.971294 3.305698 3.963687 2.682574 6 7 8 9 10 6 C 0.000000 7 H 1.091608 0.000000 8 H 1.091584 1.782129 0.000000 9 H 1.091365 1.800050 1.800072 0.000000 10 C 2.847937 3.798984 3.059141 2.971834 0.000000 11 H 3.058016 4.062079 2.866396 3.305190 1.091617 12 H 3.799078 4.649345 4.062660 3.964541 1.091598 13 H 2.972678 3.964682 3.307835 2.683765 1.091398 11 12 13 11 H 0.000000 12 H 1.782131 0.000000 13 H 1.800091 1.800171 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 16 0 -0.000079 0.000033 -0.521008 2 6 0 1.365718 0.915822 0.265318 3 1 0 2.298307 0.468497 -0.083661 4 1 0 1.305896 1.948738 -0.082662 5 1 0 1.287617 0.862551 1.352660 6 6 0 -1.476127 0.724587 0.265424 7 1 0 -1.555058 1.756178 -0.082714 8 1 0 -2.340584 0.156511 -0.083231 9 1 0 -1.390854 0.682403 1.352634 10 6 0 0.110488 -1.640449 0.265377 11 1 0 -0.744091 -2.224126 -0.081961 12 1 0 1.034087 -2.105523 -0.084275 13 1 0 0.105477 -1.545509 1.352625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076684 5.9059440 3.6657953 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 185.9340892156 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=19065846. SCF Done: E(RB3LYP) = -517.683272436 A.U. after 10 cycles Convg = 0.9546D-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 16 -0.000014518 -0.000021855 0.000008003 2 6 -0.000006826 -0.000064550 0.000043570 3 1 -0.000000028 0.000008859 -0.000008057 4 1 -0.000015353 0.000027830 -0.000010973 5 1 -0.000032536 0.000043197 0.000027207 6 6 0.000079762 0.000021377 0.000000839 7 1 -0.000014233 -0.000011890 -0.000006568 8 1 -0.000010126 0.000000996 -0.000014261 9 1 0.000001765 -0.000027984 -0.000007078 10 6 -0.000001822 0.000065883 -0.000035547 11 1 -0.000000770 -0.000017930 0.000005956 12 1 0.000025968 -0.000004944 0.000009840 13 1 -0.000011285 -0.000018989 -0.000012931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079762 RMS 0.000026587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059188 RMS 0.000025809 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.65D-06 DEPred=-6.87D-07 R= 2.40D+00 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.6259D-01 3.7001D-02 Trust test= 2.40D+00 RLast= 1.23D-02 DXMaxT set to 5.13D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00206 0.00231 0.00402 0.04846 0.07133 Eigenvalues --- 0.07220 0.07261 0.07591 0.07679 0.07780 Eigenvalues --- 0.11439 0.12730 0.14494 0.15275 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16136 Eigenvalues --- 0.17041 0.18877 0.22074 0.22946 0.34438 Eigenvalues --- 0.34794 0.34802 0.34802 0.34803 0.34804 Eigenvalues --- 0.34805 0.35388 0.36383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.67071639D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.42868 0.29654 0.29977 -0.02499 Iteration 1 RMS(Cart)= 0.00067633 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44448 -0.00004 0.00012 -0.00028 -0.00016 3.44432 R2 3.44437 -0.00001 0.00004 0.00000 0.00004 3.44441 R3 3.44418 -0.00002 0.00003 0.00003 0.00006 3.44424 R4 2.06284 -0.00001 -0.00004 0.00004 0.00000 2.06284 R5 2.06282 0.00000 -0.00003 0.00003 0.00000 2.06282 R6 2.06253 0.00002 0.00002 -0.00001 0.00001 2.06254 R7 2.06284 -0.00002 -0.00006 0.00004 -0.00002 2.06283 R8 2.06279 0.00001 -0.00004 0.00006 0.00003 2.06282 R9 2.06238 0.00000 0.00007 -0.00009 -0.00002 2.06237 R10 2.06286 -0.00002 -0.00003 0.00001 -0.00002 2.06284 R11 2.06282 0.00000 -0.00005 0.00005 0.00000 2.06282 R12 2.06244 -0.00001 0.00002 -0.00001 0.00001 2.06245 A1 1.79358 -0.00005 -0.00030 0.00016 -0.00013 1.79345 A2 1.79326 -0.00002 -0.00013 -0.00002 -0.00015 1.79311 A3 1.79340 0.00005 -0.00025 0.00035 0.00011 1.79350 A4 1.87167 0.00000 0.00007 -0.00006 0.00001 1.87168 A5 1.87217 -0.00006 0.00004 -0.00027 -0.00023 1.87194 A6 1.93011 -0.00005 -0.00009 -0.00012 -0.00021 1.92990 A7 1.90992 0.00002 -0.00001 0.00011 0.00010 1.91002 A8 1.93866 0.00004 0.00001 0.00018 0.00020 1.93886 A9 1.93890 0.00004 -0.00001 0.00013 0.00012 1.93902 A10 1.87194 0.00000 0.00009 -0.00012 -0.00003 1.87192 A11 1.87196 0.00000 -0.00002 0.00003 0.00001 1.87197 A12 1.92963 -0.00004 -0.00015 0.00000 -0.00015 1.92948 A13 1.90994 0.00001 0.00007 -0.00003 0.00004 1.90997 A14 1.93894 0.00002 0.00000 0.00008 0.00007 1.93901 A15 1.93901 0.00002 0.00002 0.00003 0.00005 1.93906 A16 1.87181 0.00004 0.00005 0.00008 0.00013 1.87194 A17 1.87193 -0.00004 0.00013 -0.00033 -0.00020 1.87174 A18 1.92970 0.00001 -0.00025 0.00038 0.00013 1.92983 A19 1.90991 0.00001 0.00006 -0.00002 0.00004 1.90995 A20 1.93895 -0.00001 0.00001 0.00004 0.00004 1.93899 A21 1.93911 -0.00002 0.00000 -0.00014 -0.00014 1.93897 D1 3.04586 0.00003 -0.00056 0.00167 0.00111 3.04697 D2 -1.18718 0.00002 -0.00051 0.00163 0.00112 -1.18607 D3 0.92964 0.00001 -0.00056 0.00155 0.00099 0.93063 D4 1.18780 0.00000 -0.00017 0.00125 0.00109 1.18889 D5 -3.04524 -0.00001 -0.00012 0.00121 0.00109 -3.04415 D6 -0.92842 -0.00003 -0.00017 0.00114 0.00097 -0.92745 D7 1.18721 0.00002 0.00023 0.00072 0.00095 1.18816 D8 -3.04578 0.00002 0.00035 0.00063 0.00099 -3.04480 D9 -0.92924 0.00002 0.00027 0.00070 0.00097 -0.92828 D10 3.04516 -0.00001 -0.00007 0.00085 0.00078 3.04594 D11 -1.18783 0.00000 0.00005 0.00077 0.00082 -1.18701 D12 0.92871 0.00000 -0.00003 0.00083 0.00080 0.92951 D13 3.04427 -0.00002 0.00085 -0.00097 -0.00012 3.04415 D14 -1.18884 -0.00001 0.00102 -0.00113 -0.00011 -1.18895 D15 0.92785 -0.00004 0.00096 -0.00129 -0.00033 0.92752 D16 1.18607 0.00003 0.00128 -0.00124 0.00004 1.18610 D17 -3.04704 0.00004 0.00145 -0.00140 0.00005 -3.04699 D18 -0.93035 0.00000 0.00139 -0.00156 -0.00017 -0.93053 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-1.268838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000139 -0.000397 -0.491243 2 6 0 1.169022 -1.156099 0.295826 3 1 0 0.916309 -2.159263 -0.052610 4 1 0 2.169310 -0.891897 -0.052328 5 1 0 1.101075 -1.089300 1.383108 6 6 0 0.417549 1.591041 0.293049 7 1 0 1.412327 1.873179 -0.056818 8 1 0 -0.311624 2.324928 -0.055233 9 1 0 0.394715 1.499976 1.380361 10 6 0 -1.585444 -0.433723 0.296766 11 1 0 -2.327572 0.287430 -0.050780 12 1 0 -1.857863 -1.431702 -0.051678 13 1 0 -1.492700 -0.408969 1.383940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822653 0.000000 3 H 2.385996 1.091609 0.000000 4 H 2.386196 1.091599 1.782196 0.000000 5 H 2.431373 1.091449 1.800068 1.800158 0.000000 6 C 1.822705 2.848069 3.799081 3.058256 2.973157 7 H 2.386226 3.059425 4.062836 2.866826 3.308557 8 H 2.386266 3.799093 4.649279 4.062389 3.965034 9 H 2.431035 2.971616 3.964277 3.304972 2.683897 10 C 1.822613 2.847615 3.059137 3.798679 2.971078 11 H 2.386167 3.798695 4.063136 4.648952 3.963210 12 H 2.385998 3.059207 2.867992 4.063189 3.306231 13 H 2.431251 2.971020 3.306135 3.963130 2.681514 6 7 8 9 10 6 C 0.000000 7 H 1.091600 0.000000 8 H 1.091598 1.782158 0.000000 9 H 1.091357 1.800082 1.800109 0.000000 10 C 2.848098 3.799137 3.058868 2.972272 0.000000 11 H 3.058318 4.062201 2.866263 3.305946 1.091606 12 H 3.799120 4.649344 4.062405 3.964792 1.091599 13 H 2.973069 3.965245 3.307621 2.684478 1.091403 11 12 13 11 H 0.000000 12 H 1.782145 0.000000 13 H 1.800112 1.800090 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 16 0 -0.000117 -0.000033 -0.521056 2 6 0 0.780961 1.446878 0.265347 3 1 0 1.814224 1.486761 -0.084492 4 1 0 0.245483 2.332496 -0.081830 5 1 0 0.737469 1.362578 1.352666 6 6 0 -1.643710 -0.047266 0.265472 7 1 0 -2.194852 0.828018 -0.083399 8 1 0 -2.143230 -0.953392 -0.082378 9 1 0 -1.548412 -0.043852 1.352655 10 6 0 0.862875 -1.399559 0.265387 11 1 0 0.379221 -2.314532 -0.081751 12 1 0 1.896708 -1.380045 -0.084466 13 1 0 0.814511 -1.317829 1.352651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9079338 5.9060204 3.6660463 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 185.9368895279 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=19065846. SCF Done: E(RB3LYP) = -517.683277719 A.U. after 10 cycles Convg = 0.2305D-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 16 0.000038620 0.000072013 0.000007063 2 6 0.000010478 -0.000066514 0.000011977 3 1 0.000027721 0.000008291 -0.000005101 4 1 -0.000014859 -0.000005968 -0.000003792 5 1 -0.000025447 0.000038258 -0.000029441 6 6 0.000009188 -0.000068084 -0.000036271 7 1 -0.000009290 0.000010869 -0.000002526 8 1 -0.000004097 -0.000016123 -0.000003912 9 1 -0.000010215 0.000010550 0.000002753 10 6 -0.000052646 0.000016395 0.000006602 11 1 0.000017978 -0.000012217 0.000004452 12 1 -0.000012665 -0.000000949 0.000003011 13 1 0.000025234 0.000013477 0.000045184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072013 RMS 0.000027215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075035 RMS 0.000022639 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.28D-06 DEPred=-1.27D-07 R= 4.16D+01 SS= 1.41D+00 RLast= 3.47D-03 DXNew= 8.6259D-01 1.0412D-02 Trust test= 4.16D+01 RLast= 3.47D-03 DXMaxT set to 5.13D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00108 0.00225 0.00439 0.04029 0.06507 Eigenvalues --- 0.07238 0.07396 0.07626 0.07700 0.07825 Eigenvalues --- 0.10911 0.12969 0.13706 0.15347 0.15413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.16727 Eigenvalues --- 0.18005 0.20367 0.23489 0.31851 0.34346 Eigenvalues --- 0.34655 0.34802 0.34803 0.34804 0.34804 Eigenvalues --- 0.35084 0.35378 0.56827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.04455740D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65209 -0.07012 0.12755 0.31809 -0.02761 Iteration 1 RMS(Cart)= 0.00097385 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44432 0.00001 0.00006 -0.00005 0.00001 3.44432 R2 3.44441 -0.00007 0.00003 -0.00021 -0.00018 3.44423 R3 3.44424 0.00003 0.00007 0.00008 0.00015 3.44439 R4 2.06284 -0.00001 -0.00004 0.00002 -0.00002 2.06282 R5 2.06282 -0.00001 -0.00004 0.00002 -0.00002 2.06280 R6 2.06254 -0.00002 0.00000 -0.00004 -0.00005 2.06249 R7 2.06283 -0.00001 -0.00006 0.00004 -0.00001 2.06281 R8 2.06282 -0.00001 -0.00005 0.00005 0.00000 2.06282 R9 2.06237 0.00001 0.00007 -0.00008 0.00000 2.06236 R10 2.06284 -0.00002 -0.00003 -0.00001 -0.00004 2.06279 R11 2.06282 0.00001 -0.00006 0.00008 0.00002 2.06284 R12 2.06245 0.00004 0.00004 0.00003 0.00007 2.06253 A1 1.79345 0.00002 -0.00021 0.00021 -0.00001 1.79344 A2 1.79311 0.00000 -0.00014 0.00006 -0.00008 1.79303 A3 1.79350 -0.00004 -0.00037 0.00015 -0.00022 1.79329 A4 1.87168 0.00004 0.00005 0.00013 0.00018 1.87186 A5 1.87194 0.00000 0.00009 -0.00020 -0.00010 1.87184 A6 1.92990 -0.00008 -0.00012 -0.00026 -0.00039 1.92952 A7 1.91002 -0.00001 0.00000 -0.00001 -0.00001 1.91001 A8 1.93886 0.00003 -0.00002 0.00025 0.00023 1.93908 A9 1.93902 0.00002 0.00000 0.00008 0.00008 1.93910 A10 1.87192 0.00003 0.00010 0.00004 0.00014 1.87205 A11 1.87197 -0.00003 -0.00001 -0.00014 -0.00015 1.87182 A12 1.92948 0.00001 -0.00018 0.00017 -0.00001 1.92947 A13 1.90997 0.00000 0.00008 -0.00008 0.00001 1.90998 A14 1.93901 0.00000 0.00001 0.00007 0.00008 1.93910 A15 1.93906 0.00000 0.00001 -0.00007 -0.00007 1.93900 A16 1.87194 -0.00001 -0.00002 -0.00001 -0.00002 1.87192 A17 1.87174 0.00001 0.00018 -0.00019 -0.00001 1.87172 A18 1.92983 -0.00003 -0.00027 0.00021 -0.00006 1.92977 A19 1.90995 0.00000 0.00006 -0.00007 -0.00001 1.90994 A20 1.93899 0.00001 0.00000 0.00006 0.00006 1.93906 A21 1.93897 0.00001 0.00005 -0.00001 0.00004 1.93900 D1 3.04697 -0.00001 -0.00069 0.00269 0.00200 3.04897 D2 -1.18607 -0.00001 -0.00061 0.00264 0.00203 -1.18403 D3 0.93063 -0.00002 -0.00062 0.00247 0.00184 0.93247 D4 1.18889 0.00003 -0.00019 0.00245 0.00226 1.19115 D5 -3.04415 0.00003 -0.00011 0.00240 0.00229 -3.04186 D6 -0.92745 0.00002 -0.00013 0.00222 0.00210 -0.92536 D7 1.18816 0.00001 -0.00091 0.00105 0.00014 1.18830 D8 -3.04480 0.00001 -0.00077 0.00091 0.00014 -3.04466 D9 -0.92828 -0.00001 -0.00088 0.00084 -0.00004 -0.92832 D10 3.04594 0.00000 -0.00123 0.00122 -0.00001 3.04594 D11 -1.18701 0.00000 -0.00109 0.00108 -0.00001 -1.18702 D12 0.92951 -0.00002 -0.00120 0.00101 -0.00019 0.92932 D13 3.04415 0.00000 0.00079 -0.00107 -0.00028 3.04387 D14 -1.18895 0.00000 0.00094 -0.00125 -0.00031 -1.18926 D15 0.92752 0.00001 0.00096 -0.00126 -0.00031 0.92721 D16 1.18610 0.00000 0.00116 -0.00135 -0.00019 1.18592 D17 -3.04699 -0.00001 0.00132 -0.00153 -0.00021 -3.04721 D18 -0.93053 0.00000 0.00134 -0.00155 -0.00021 -0.93074 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003194 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-9.302993D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000149 -0.000558 -0.491387 2 6 0 1.168950 -1.156251 0.295800 3 1 0 0.917647 -2.159268 -0.054036 4 1 0 2.169416 -0.890726 -0.050798 5 1 0 1.099384 -1.090388 1.383012 6 6 0 0.417609 1.590844 0.292717 7 1 0 1.412330 1.873087 -0.057203 8 1 0 -0.311682 2.324590 -0.055613 9 1 0 0.394724 1.499882 1.380035 10 6 0 -1.585404 -0.433535 0.297099 11 1 0 -2.327428 0.287783 -0.050249 12 1 0 -1.858155 -1.431451 -0.051298 13 1 0 -1.492278 -0.408807 1.384280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822658 0.000000 3 H 2.386138 1.091596 0.000000 4 H 2.386111 1.091588 1.782171 0.000000 5 H 2.431065 1.091425 1.800178 1.800179 0.000000 6 C 1.822609 2.847991 3.799161 3.056963 2.973646 7 H 2.386243 3.059531 4.062586 2.865638 3.309734 8 H 2.386057 3.798949 4.649327 4.061296 3.965202 9 H 2.430940 2.971538 3.964769 3.303305 2.684410 10 C 1.822694 2.847593 3.060509 3.798516 2.969639 11 H 2.386205 3.798638 4.064307 4.648708 3.961899 12 H 2.386068 3.059343 2.869635 4.063706 3.304634 13 H 2.431305 2.970791 3.307659 3.962284 2.679789 6 7 8 9 10 6 C 0.000000 7 H 1.091593 0.000000 8 H 1.091596 1.782155 0.000000 9 H 1.091356 1.800127 1.800066 0.000000 10 C 2.847840 3.799006 3.058435 2.971828 0.000000 11 H 3.057912 4.061900 2.865631 3.305300 1.091582 12 H 3.798910 4.649309 4.061950 3.964454 1.091608 13 H 2.972841 3.965055 3.307349 2.684006 1.091443 11 12 13 11 H 0.000000 12 H 1.782129 0.000000 13 H 1.800163 1.800153 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 16 0 -0.000123 0.000092 -0.521146 2 6 0 1.058306 1.258300 0.265443 3 1 0 2.077862 1.089257 -0.085999 4 1 0 0.712182 2.234252 -0.079926 5 1 0 0.999868 1.182822 1.352685 6 6 0 -1.618974 0.287102 0.265523 7 1 0 -1.981301 1.255978 -0.083151 8 1 0 -2.291797 -0.498920 -0.082417 9 1 0 -1.524881 0.270843 1.352693 10 6 0 0.560872 -1.545509 0.265375 11 1 0 -0.098532 -2.343217 -0.081611 12 1 0 1.577081 -1.736344 -0.084640 13 1 0 0.530266 -1.455500 1.352669 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9078308 5.9064274 3.6663733 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 185.9397877766 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=19065846. SCF Done: E(RB3LYP) = -517.683259612 A.U. after 9 cycles Convg = 0.7292D-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 16 -0.000162821 -0.000186972 -0.000003364 2 6 -0.000012791 0.000018364 0.000015415 3 1 -0.000001616 0.000010548 0.000015796 4 1 -0.000001783 -0.000022226 -0.000005875 5 1 0.000043327 -0.000003874 -0.000051219 6 6 0.000047924 0.000028951 0.000005744 7 1 -0.000003035 0.000007350 0.000002486 8 1 0.000009094 0.000001421 0.000005687 9 1 0.000022401 0.000077200 0.000072296 10 6 0.000032697 0.000051926 0.000009781 11 1 0.000004021 -0.000002585 -0.000007298 12 1 -0.000010325 0.000006595 0.000018519 13 1 0.000032908 0.000013302 -0.000077968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186972 RMS 0.000049209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168769 RMS 0.000044544 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.81D-05 DEPred=-9.30D-08 R=-1.95D+02 Trust test=-1.95D+02 RLast= 5.21D-03 DXMaxT set to 2.56D-01 ITU= -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00234 0.00284 0.00328 0.05209 0.06346 Eigenvalues --- 0.07227 0.07461 0.07632 0.07726 0.07875 Eigenvalues --- 0.10536 0.13318 0.14044 0.14933 0.16000 Eigenvalues --- 0.16000 0.16010 0.16031 0.16452 0.17139 Eigenvalues --- 0.18366 0.22423 0.29797 0.32820 0.34552 Eigenvalues --- 0.34718 0.34802 0.34803 0.34804 0.34915 Eigenvalues --- 0.35165 0.45188 0.65915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.33157396D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30757 0.36941 0.13635 0.09364 0.09302 Iteration 1 RMS(Cart)= 0.00066769 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44432 0.00001 0.00004 -0.00010 -0.00005 3.44427 R2 3.44423 0.00017 0.00009 0.00015 0.00024 3.44447 R3 3.44439 -0.00011 -0.00015 -0.00001 -0.00017 3.44422 R4 2.06282 -0.00002 -0.00001 -0.00001 -0.00001 2.06281 R5 2.06280 0.00000 -0.00001 0.00001 0.00000 2.06281 R6 2.06249 -0.00005 0.00002 -0.00006 -0.00004 2.06246 R7 2.06281 -0.00001 -0.00001 0.00001 -0.00001 2.06281 R8 2.06282 0.00000 -0.00003 0.00003 0.00000 2.06282 R9 2.06236 0.00007 0.00002 0.00005 0.00006 2.06243 R10 2.06279 0.00000 0.00002 -0.00002 0.00000 2.06279 R11 2.06284 0.00000 -0.00004 0.00004 0.00000 2.06284 R12 2.06253 -0.00008 -0.00006 0.00000 -0.00006 2.06247 A1 1.79344 -0.00004 -0.00005 0.00000 -0.00005 1.79339 A2 1.79303 0.00008 0.00006 0.00012 0.00018 1.79321 A3 1.79329 -0.00001 0.00002 0.00002 0.00004 1.79332 A4 1.87186 0.00001 -0.00010 0.00012 0.00001 1.87188 A5 1.87184 0.00001 0.00016 -0.00019 -0.00003 1.87181 A6 1.92952 0.00004 0.00024 -0.00017 0.00007 1.92959 A7 1.91001 -0.00001 -0.00001 -0.00002 -0.00002 1.90999 A8 1.93908 -0.00001 -0.00020 0.00021 0.00002 1.93910 A9 1.93910 -0.00003 -0.00008 0.00003 -0.00005 1.93905 A10 1.87205 0.00001 -0.00005 0.00006 0.00001 1.87207 A11 1.87182 -0.00001 0.00010 -0.00013 -0.00003 1.87179 A12 1.92947 0.00012 -0.00006 0.00029 0.00022 1.92970 A13 1.90998 -0.00001 0.00003 -0.00009 -0.00006 1.90992 A14 1.93910 -0.00005 -0.00006 0.00000 -0.00006 1.93904 A15 1.93900 -0.00005 0.00005 -0.00014 -0.00009 1.93891 A16 1.87192 -0.00001 0.00000 0.00002 0.00001 1.87193 A17 1.87172 0.00002 0.00012 -0.00012 0.00000 1.87172 A18 1.92977 -0.00005 -0.00015 0.00011 -0.00003 1.92974 A19 1.90994 0.00000 0.00003 -0.00004 -0.00001 1.90993 A20 1.93906 0.00003 -0.00004 0.00009 0.00005 1.93911 A21 1.93900 0.00001 0.00004 -0.00006 -0.00002 1.93899 D1 3.04897 0.00000 -0.00197 0.00079 -0.00118 3.04779 D2 -1.18403 -0.00001 -0.00196 0.00074 -0.00122 -1.18525 D3 0.93247 -0.00002 -0.00181 0.00056 -0.00125 0.93122 D4 1.19115 -0.00001 -0.00200 0.00074 -0.00126 1.18989 D5 -3.04186 -0.00001 -0.00198 0.00068 -0.00129 -3.04315 D6 -0.92536 -0.00002 -0.00183 0.00051 -0.00133 -0.92669 D7 1.18830 -0.00002 -0.00035 0.00012 -0.00023 1.18807 D8 -3.04466 -0.00004 -0.00029 -0.00001 -0.00030 -3.04496 D9 -0.92832 -0.00004 -0.00020 -0.00009 -0.00030 -0.92861 D10 3.04594 0.00005 -0.00030 0.00026 -0.00004 3.04589 D11 -1.18702 0.00003 -0.00024 0.00012 -0.00012 -1.18714 D12 0.92932 0.00003 -0.00015 0.00004 -0.00011 0.92921 D13 3.04387 0.00000 0.00052 0.00014 0.00066 3.04452 D14 -1.18926 0.00000 0.00062 0.00003 0.00065 -1.18860 D15 0.92721 -0.00001 0.00066 -0.00005 0.00061 0.92782 D16 1.18592 0.00002 0.00055 0.00010 0.00065 1.18657 D17 -3.04721 0.00002 0.00065 -0.00001 0.00064 -3.04656 D18 -0.93074 0.00001 0.00069 -0.00009 0.00060 -0.93014 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-8.550017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000194 -0.000560 -0.491303 2 6 0 1.169007 -1.156241 0.295686 3 1 0 0.916989 -2.159374 -0.053283 4 1 0 2.169297 -0.891386 -0.051935 5 1 0 1.100449 -1.089642 1.382899 6 6 0 0.417597 1.590855 0.293055 7 1 0 1.412382 1.873072 -0.056697 8 1 0 -0.311566 2.324679 -0.055386 9 1 0 0.394552 1.500049 1.380416 10 6 0 -1.585474 -0.433569 0.296910 11 1 0 -2.327597 0.287397 -0.050955 12 1 0 -1.857874 -1.431709 -0.051120 13 1 0 -1.492603 -0.408368 1.384072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822630 0.000000 3 H 2.386119 1.091590 0.000000 4 H 2.386064 1.091590 1.782153 0.000000 5 H 2.431079 1.091406 1.800167 1.800136 0.000000 6 C 1.822737 2.848010 3.799152 3.057612 2.973064 7 H 2.386368 3.059435 4.062763 2.866212 3.308687 8 H 2.386151 3.798967 4.649310 4.061744 3.964850 9 H 2.431251 2.971917 3.964821 3.304589 2.684175 10 C 1.822605 2.847704 3.059960 3.798630 2.970519 11 H 2.386133 3.798749 4.063746 4.648826 3.962786 12 H 2.385985 3.059112 2.868687 4.063257 3.305313 13 H 2.431178 2.971206 3.307287 3.962945 2.681055 6 7 8 9 10 6 C 0.000000 7 H 1.091590 0.000000 8 H 1.091598 1.782118 0.000000 9 H 1.091390 1.800116 1.800040 0.000000 10 C 2.847911 3.799048 3.058576 2.972097 0.000000 11 H 3.058339 4.062246 2.866168 3.305971 1.091581 12 H 3.798963 4.649321 4.062209 3.964583 1.091609 13 H 2.972554 3.964811 3.307028 2.683919 1.091413 11 12 13 11 H 0.000000 12 H 1.782124 0.000000 13 H 1.800169 1.800118 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 16 0 0.000002 0.000021 -0.521096 2 6 0 1.003924 1.302129 0.265437 3 1 0 2.030018 1.175739 -0.084883 4 1 0 0.617504 2.262412 -0.081122 5 1 0 0.947622 1.225234 1.352674 6 6 0 -1.629767 0.218233 0.265418 7 1 0 -2.032742 1.170917 -0.083255 8 1 0 -2.268672 -0.595515 -0.082722 9 1 0 -1.535465 0.205883 1.352656 10 6 0 0.625862 -1.520368 0.265419 11 1 0 0.001314 -2.345395 -0.082171 12 1 0 1.649513 -1.667601 -0.083971 13 1 0 0.590770 -1.431966 1.352679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076124 5.9064646 3.6661907 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 185.9382117222 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=19065846. SCF Done: E(RB3LYP) = -517.683256587 A.U. after 8 cycles Convg = 0.5030D-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 16 -0.000032569 -0.000014235 0.000006191 2 6 0.000001817 0.000014140 0.000016942 3 1 -0.000010399 0.000013950 0.000017837 4 1 0.000006792 -0.000011253 -0.000003091 5 1 0.000029370 0.000005413 0.000006487 6 6 -0.000017992 -0.000014759 -0.000021127 7 1 0.000007480 0.000000484 0.000000015 8 1 -0.000002409 -0.000016899 0.000002052 9 1 0.000021906 0.000045502 0.000030557 10 6 -0.000009162 -0.000018052 -0.000001137 11 1 -0.000016112 -0.000002888 -0.000006323 12 1 -0.000008770 -0.000000936 0.000016496 13 1 0.000030049 -0.000000466 -0.000064897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064897 RMS 0.000019306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073600 RMS 0.000023141 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.03D-06 DEPred=-8.55D-08 R=-3.54D+01 Trust test=-3.54D+01 RLast= 3.52D-03 DXMaxT set to 1.28D-01 ITU= -1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00106 0.00276 0.00408 0.04814 0.05803 Eigenvalues --- 0.07232 0.07438 0.07661 0.07692 0.07817 Eigenvalues --- 0.11609 0.12013 0.14151 0.14799 0.15536 Eigenvalues --- 0.16000 0.16008 0.16137 0.16252 0.16348 Eigenvalues --- 0.20815 0.22168 0.31803 0.32513 0.34461 Eigenvalues --- 0.34775 0.34802 0.34803 0.34819 0.35102 Eigenvalues --- 0.35672 0.40991 0.64863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.15047011D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31551 0.00353 0.42360 0.15954 0.09782 Iteration 1 RMS(Cart)= 0.00074236 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44427 0.00001 0.00014 -0.00017 -0.00003 3.44424 R2 3.44447 0.00003 -0.00005 0.00002 -0.00003 3.44444 R3 3.44422 -0.00002 -0.00003 0.00010 0.00006 3.44429 R4 2.06281 -0.00001 0.00003 -0.00004 -0.00001 2.06280 R5 2.06281 0.00000 0.00002 -0.00001 0.00001 2.06281 R6 2.06246 0.00000 0.00007 -0.00007 -0.00001 2.06245 R7 2.06281 0.00001 0.00002 0.00000 0.00001 2.06282 R8 2.06282 -0.00001 -0.00001 0.00000 -0.00001 2.06282 R9 2.06243 0.00003 -0.00003 0.00006 0.00003 2.06246 R10 2.06279 0.00001 0.00004 -0.00003 0.00001 2.06280 R11 2.06284 0.00000 -0.00001 0.00002 0.00001 2.06285 R12 2.06247 -0.00006 -0.00003 0.00001 -0.00002 2.06245 A1 1.79339 -0.00003 0.00005 -0.00007 -0.00002 1.79337 A2 1.79321 0.00002 0.00000 0.00002 0.00001 1.79323 A3 1.79332 0.00003 0.00013 -0.00008 0.00005 1.79337 A4 1.87188 -0.00002 -0.00013 0.00012 0.00000 1.87187 A5 1.87181 0.00001 0.00016 -0.00020 -0.00004 1.87177 A6 1.92959 0.00003 0.00033 -0.00036 -0.00004 1.92955 A7 1.90999 0.00000 -0.00003 0.00002 -0.00001 1.90998 A8 1.93910 0.00000 -0.00024 0.00031 0.00008 1.93918 A9 1.93905 -0.00002 -0.00008 0.00010 0.00001 1.93906 A10 1.87207 -0.00001 -0.00009 0.00011 0.00001 1.87208 A11 1.87179 -0.00002 0.00011 -0.00020 -0.00008 1.87171 A12 1.92970 0.00007 -0.00007 0.00026 0.00019 1.92989 A13 1.90992 0.00001 0.00001 -0.00002 -0.00001 1.90991 A14 1.93904 -0.00003 -0.00006 0.00001 -0.00005 1.93899 A15 1.93891 -0.00002 0.00009 -0.00015 -0.00006 1.93884 A16 1.87193 0.00002 -0.00001 0.00007 0.00006 1.87199 A17 1.87172 0.00003 0.00008 -0.00004 0.00004 1.87175 A18 1.92974 -0.00006 0.00002 -0.00008 -0.00007 1.92967 A19 1.90993 -0.00001 -0.00001 -0.00002 -0.00003 1.90990 A20 1.93911 0.00002 -0.00009 0.00014 0.00004 1.93915 A21 1.93899 0.00000 0.00002 -0.00006 -0.00004 1.93895 D1 3.04779 0.00000 -0.00099 -0.00042 -0.00141 3.04638 D2 -1.18525 -0.00001 -0.00101 -0.00044 -0.00144 -1.18669 D3 0.93122 0.00000 -0.00081 -0.00066 -0.00147 0.92974 D4 1.18989 -0.00003 -0.00114 -0.00032 -0.00146 1.18843 D5 -3.04315 -0.00003 -0.00116 -0.00033 -0.00150 -3.04465 D6 -0.92669 -0.00003 -0.00097 -0.00056 -0.00153 -0.92821 D7 1.18807 0.00000 0.00025 0.00040 0.00065 1.18873 D8 -3.04496 -0.00001 0.00028 0.00033 0.00061 -3.04435 D9 -0.92861 0.00000 0.00042 0.00018 0.00059 -0.92802 D10 3.04589 0.00002 0.00030 0.00038 0.00068 3.04657 D11 -1.18714 0.00001 0.00033 0.00031 0.00063 -1.18651 D12 0.92921 0.00002 0.00047 0.00015 0.00062 0.92983 D13 3.04452 -0.00001 -0.00015 -0.00031 -0.00046 3.04407 D14 -1.18860 0.00000 -0.00012 -0.00032 -0.00044 -1.18904 D15 0.92782 -0.00001 -0.00004 -0.00047 -0.00050 0.92732 D16 1.18657 0.00000 -0.00023 -0.00022 -0.00045 1.18611 D17 -3.04656 0.00002 -0.00021 -0.00023 -0.00044 -3.04700 D18 -0.93014 0.00000 -0.00013 -0.00038 -0.00050 -0.93064 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002294 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-1.236223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000038 -0.000516 -0.491279 2 6 0 1.169055 -1.156184 0.295851 3 1 0 0.916199 -2.159465 -0.052069 4 1 0 2.169227 -0.892203 -0.052778 5 1 0 1.101345 -1.088530 1.383049 6 6 0 0.417603 1.590847 0.293224 7 1 0 1.412167 1.873442 -0.056871 8 1 0 -0.311928 2.324473 -0.054852 9 1 0 0.395024 1.500031 1.380612 10 6 0 -1.585493 -0.433653 0.296591 11 1 0 -2.327514 0.287566 -0.050978 12 1 0 -1.858040 -1.431600 -0.051898 13 1 0 -1.492644 -0.409004 1.383757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822613 0.000000 3 H 2.386096 1.091584 0.000000 4 H 2.386022 1.091592 1.782142 0.000000 5 H 2.431033 1.091403 1.800206 1.800143 0.000000 6 C 1.822719 2.847958 3.799034 3.058340 2.972252 7 H 2.386368 3.059763 4.063292 2.867394 3.308059 8 H 2.386068 3.798852 4.649086 4.062406 3.964024 9 H 2.431397 2.971752 3.964355 3.305327 2.683197 10 C 1.822639 2.847733 3.059159 3.798717 2.971254 11 H 2.386211 3.798776 4.063205 4.648929 3.963225 12 H 2.386048 3.059426 2.868134 4.063229 3.306770 13 H 2.431151 2.970936 3.305788 3.963132 2.681518 6 7 8 9 10 6 C 0.000000 7 H 1.091598 0.000000 8 H 1.091595 1.782116 0.000000 9 H 1.091407 1.800104 1.800012 0.000000 10 C 2.847982 3.799156 3.058225 2.972656 0.000000 11 H 3.058216 4.062050 2.865588 3.306318 1.091585 12 H 3.799058 4.649471 4.061841 3.965204 1.091615 13 H 2.972828 3.965211 3.306899 2.684719 1.091403 11 12 13 11 H 0.000000 12 H 1.782116 0.000000 13 H 1.800190 1.800090 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 16 0 -0.000004 0.000017 -0.521082 2 6 0 0.726159 1.475144 0.265436 3 1 0 1.757412 1.553616 -0.083729 4 1 0 0.158160 2.340015 -0.082341 5 1 0 0.684800 1.389271 1.352668 6 6 0 -1.640707 -0.108779 0.265405 7 1 0 -2.224582 0.744871 -0.083820 8 1 0 -2.105497 -1.033262 -0.082276 9 1 0 -1.546092 -0.101589 1.352679 10 6 0 0.914586 -1.366349 0.265419 11 1 0 0.465524 -2.298742 -0.081775 12 1 0 1.947025 -1.308243 -0.084320 13 1 0 0.863088 -1.286313 1.352664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9075532 5.9064762 3.6661437 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 185.9377552979 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=19065846. SCF Done: E(RB3LYP) = -517.683272673 A.U. after 9 cycles Convg = 0.4943D-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 16 0.000028137 0.000109963 0.000010304 2 6 0.000010557 -0.000049239 -0.000013516 3 1 0.000001203 -0.000002361 0.000007303 4 1 0.000011842 -0.000013182 0.000000246 5 1 -0.000016825 -0.000001282 -0.000032236 6 6 -0.000000446 -0.000040698 -0.000031703 7 1 -0.000004089 -0.000012881 -0.000004394 8 1 -0.000009705 -0.000007806 -0.000003538 9 1 -0.000011015 -0.000005703 -0.000019699 10 6 -0.000024295 -0.000013273 0.000014932 11 1 0.000004487 0.000010306 0.000006897 12 1 0.000012127 0.000003897 0.000013407 13 1 -0.000001977 0.000022259 0.000051994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109963 RMS 0.000025664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081435 RMS 0.000023231 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.61D-05 DEPred=-1.24D-07 R= 1.30D+02 SS= 1.41D+00 RLast= 4.09D-03 DXNew= 2.1565D-01 1.2263D-02 Trust test= 1.30D+02 RLast= 4.09D-03 DXMaxT set to 1.28D-01 ITU= 1 -1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00260 0.00303 0.00781 0.03861 0.05404 Eigenvalues --- 0.07351 0.07407 0.07699 0.07715 0.07868 Eigenvalues --- 0.10993 0.11814 0.14542 0.15288 0.15857 Eigenvalues --- 0.16003 0.16128 0.16289 0.18740 0.19458 Eigenvalues --- 0.22802 0.22899 0.28642 0.32891 0.34174 Eigenvalues --- 0.34763 0.34803 0.34852 0.35391 0.35849 Eigenvalues --- 0.36400 0.40339 0.95435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.98147890D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.63741 0.57560 -0.30820 0.04075 0.05445 Iteration 1 RMS(Cart)= 0.00086875 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44424 0.00004 0.00001 -0.00012 -0.00011 3.44413 R2 3.44444 -0.00008 0.00008 -0.00012 -0.00004 3.44440 R3 3.44429 0.00002 -0.00008 0.00017 0.00009 3.44438 R4 2.06280 0.00000 0.00000 -0.00006 -0.00006 2.06274 R5 2.06281 0.00001 0.00000 0.00000 0.00000 2.06281 R6 2.06245 -0.00003 0.00000 -0.00009 -0.00009 2.06236 R7 2.06282 -0.00001 0.00000 -0.00003 -0.00003 2.06279 R8 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281 R9 2.06246 -0.00001 0.00000 0.00006 0.00006 2.06252 R10 2.06280 0.00000 0.00000 -0.00003 -0.00003 2.06277 R11 2.06285 -0.00001 -0.00001 -0.00001 -0.00001 2.06284 R12 2.06245 0.00004 -0.00001 0.00001 0.00000 2.06245 A1 1.79337 0.00005 0.00000 -0.00004 -0.00003 1.79334 A2 1.79323 -0.00002 0.00005 -0.00012 -0.00007 1.79316 A3 1.79337 -0.00004 0.00000 -0.00015 -0.00015 1.79322 A4 1.87187 0.00002 -0.00001 0.00010 0.00009 1.87196 A5 1.87177 0.00003 0.00003 -0.00014 -0.00011 1.87166 A6 1.92955 -0.00003 0.00008 -0.00051 -0.00043 1.92911 A7 1.90998 -0.00001 0.00000 0.00008 0.00007 1.91005 A8 1.93918 0.00000 -0.00006 0.00032 0.00026 1.93944 A9 1.93906 0.00000 -0.00003 0.00014 0.00012 1.93918 A10 1.87208 0.00000 -0.00001 0.00010 0.00009 1.87217 A11 1.87171 -0.00002 0.00004 -0.00025 -0.00021 1.87150 A12 1.92989 -0.00002 -0.00001 0.00016 0.00015 1.93004 A13 1.90991 0.00001 -0.00001 0.00009 0.00008 1.90999 A14 1.93899 0.00001 -0.00001 0.00004 0.00003 1.93902 A15 1.93884 0.00000 0.00001 -0.00015 -0.00014 1.93870 A16 1.87199 -0.00002 -0.00002 0.00012 0.00010 1.87208 A17 1.87175 -0.00002 0.00000 -0.00008 -0.00009 1.87167 A18 1.92967 0.00001 0.00002 -0.00017 -0.00015 1.92952 A19 1.90990 0.00001 0.00001 0.00006 0.00007 1.90997 A20 1.93915 0.00000 -0.00001 0.00015 0.00014 1.93929 A21 1.93895 0.00001 0.00001 -0.00008 -0.00007 1.93888 D1 3.04638 -0.00002 0.00001 -0.00107 -0.00106 3.04532 D2 -1.18669 -0.00001 0.00001 -0.00100 -0.00099 -1.18769 D3 0.92974 -0.00001 0.00004 -0.00122 -0.00118 0.92857 D4 1.18843 0.00001 -0.00001 -0.00086 -0.00087 1.18756 D5 -3.04465 0.00003 -0.00001 -0.00079 -0.00080 -3.04545 D6 -0.92821 0.00003 0.00002 -0.00101 -0.00099 -0.92920 D7 1.18873 0.00000 -0.00035 0.00034 -0.00001 1.18872 D8 -3.04435 0.00001 -0.00035 0.00038 0.00002 -3.04433 D9 -0.92802 -0.00001 -0.00033 0.00014 -0.00019 -0.92821 D10 3.04657 -0.00001 -0.00030 0.00016 -0.00013 3.04644 D11 -1.18651 0.00000 -0.00030 0.00020 -0.00010 -1.18661 D12 0.92983 -0.00002 -0.00027 -0.00004 -0.00032 0.92951 D13 3.04407 0.00003 0.00034 0.00129 0.00163 3.04570 D14 -1.18904 0.00003 0.00033 0.00138 0.00172 -1.18733 D15 0.92732 0.00003 0.00036 0.00113 0.00149 0.92881 D16 1.18611 -0.00001 0.00032 0.00141 0.00173 1.18784 D17 -3.04700 -0.00001 0.00031 0.00150 0.00182 -3.04518 D18 -0.93064 -0.00001 0.00034 0.00125 0.00159 -0.92905 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002720 0.001800 NO RMS Displacement 0.000869 0.001200 YES Predicted change in Energy=-4.558960D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000064 -0.000354 -0.491398 2 6 0 1.168979 -1.156238 0.295543 3 1 0 0.915524 -2.159543 -0.051778 4 1 0 2.169051 -0.892750 -0.053742 5 1 0 1.101637 -1.087701 1.382658 6 6 0 0.417683 1.590731 0.293629 7 1 0 1.412290 1.873449 -0.056189 8 1 0 -0.311880 2.324331 -0.054426 9 1 0 0.394812 1.499791 1.381033 10 6 0 -1.585439 -0.433536 0.296466 11 1 0 -2.327861 0.286714 -0.052203 12 1 0 -1.857098 -1.432126 -0.050855 13 1 0 -1.492799 -0.407564 1.383620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822555 0.000000 3 H 2.386092 1.091555 0.000000 4 H 2.385879 1.091591 1.782162 0.000000 5 H 2.430611 1.091353 1.800302 1.800173 0.000000 6 C 1.822696 2.847857 3.798909 3.058698 2.971157 7 H 2.386405 3.059726 4.063475 2.867848 3.306841 8 H 2.385878 3.798656 4.648834 4.062589 3.962979 9 H 2.431514 2.971888 3.964192 3.306169 2.682297 10 C 1.822689 2.847651 3.058626 3.798647 2.971215 11 H 2.386323 3.798806 4.062478 4.649017 3.963496 12 H 2.386021 3.058308 2.866456 4.062119 3.305707 13 H 2.431080 2.971444 3.306027 3.963654 2.682104 6 7 8 9 10 6 C 0.000000 7 H 1.091580 0.000000 8 H 1.091592 1.782150 0.000000 9 H 1.091440 1.800136 1.799950 0.000000 10 C 2.847834 3.799069 3.057926 2.972445 0.000000 11 H 3.059096 4.062816 2.866369 3.307366 1.091569 12 H 3.798810 4.649274 4.061857 3.964535 1.091610 13 H 2.971734 3.964292 3.305420 2.683484 1.091402 11 12 13 11 H 0.000000 12 H 1.782142 0.000000 13 H 1.800261 1.800043 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 16 0 0.000011 0.000100 -0.521156 2 6 0 0.769622 1.452863 0.265538 3 1 0 1.803038 1.500209 -0.082746 4 1 0 0.228097 2.334273 -0.082941 5 1 0 0.724494 1.368230 1.352668 6 6 0 -1.643132 -0.060051 0.265409 7 1 0 -2.201488 0.810572 -0.083591 8 1 0 -2.134990 -0.970337 -0.082482 9 1 0 -1.548432 -0.056033 1.352725 10 6 0 0.873551 -1.392891 0.265418 11 1 0 0.398189 -2.311632 -0.083105 12 1 0 1.907712 -1.364336 -0.082873 13 1 0 0.822952 -1.312066 1.352647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077224 5.9067243 3.6664691 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 185.9414405533 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=19065846. SCF Done: E(RB3LYP) = -517.683277055 A.U. after 8 cycles Convg = 0.2862D-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 16 -0.000006194 0.000108754 0.000000094 2 6 0.000012172 0.000009607 -0.000025443 3 1 0.000010254 -0.000020492 0.000008528 4 1 0.000005412 -0.000017175 0.000015793 5 1 0.000009201 -0.000036325 0.000026162 6 6 -0.000031109 -0.000022676 -0.000024659 7 1 0.000000895 0.000004510 -0.000011903 8 1 0.000007669 0.000011199 -0.000008383 9 1 -0.000006789 -0.000037707 -0.000050337 10 6 0.000007830 -0.000037221 0.000007847 11 1 0.000011134 0.000013002 0.000010229 12 1 -0.000015909 0.000005175 0.000002242 13 1 -0.000004568 0.000019349 0.000049830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108754 RMS 0.000026599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078800 RMS 0.000026875 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.38D-06 DEPred=-4.56D-08 R= 9.61D+01 SS= 1.41D+00 RLast= 4.82D-03 DXNew= 2.1565D-01 1.4451D-02 Trust test= 9.61D+01 RLast= 4.82D-03 DXMaxT set to 1.28D-01 ITU= 1 1 -1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00381 0.00483 0.00733 0.04869 0.06400 Eigenvalues --- 0.07300 0.07527 0.07738 0.07836 0.07951 Eigenvalues --- 0.10346 0.14280 0.15231 0.15707 0.15922 Eigenvalues --- 0.16029 0.16210 0.16739 0.17612 0.20501 Eigenvalues --- 0.22157 0.24374 0.30030 0.32744 0.34511 Eigenvalues --- 0.34754 0.34802 0.34885 0.35306 0.35878 Eigenvalues --- 0.36185 0.39979 0.71913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.74111744D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.30960 0.08797 0.29412 0.06238 0.24593 Iteration 1 RMS(Cart)= 0.00075352 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44413 0.00008 0.00011 0.00009 0.00020 3.44433 R2 3.44440 -0.00008 0.00002 -0.00008 -0.00006 3.44434 R3 3.44438 0.00002 -0.00009 -0.00002 -0.00011 3.44427 R4 2.06274 0.00001 0.00005 -0.00001 0.00004 2.06278 R5 2.06281 0.00000 0.00000 0.00000 0.00000 2.06281 R6 2.06236 0.00003 0.00009 0.00000 0.00009 2.06245 R7 2.06279 0.00000 0.00002 0.00000 0.00002 2.06280 R8 2.06281 0.00000 0.00001 -0.00001 0.00000 2.06281 R9 2.06252 -0.00004 -0.00008 0.00001 -0.00007 2.06245 R10 2.06277 0.00000 0.00003 0.00000 0.00002 2.06279 R11 2.06284 0.00000 0.00000 0.00000 -0.00001 2.06284 R12 2.06245 0.00004 0.00001 0.00000 0.00001 2.06246 A1 1.79334 0.00004 0.00005 0.00001 0.00007 1.79340 A2 1.79316 -0.00002 0.00000 0.00001 0.00002 1.79318 A3 1.79322 -0.00003 0.00011 -0.00005 0.00006 1.79328 A4 1.87196 0.00002 -0.00011 0.00004 -0.00007 1.87189 A5 1.87166 0.00003 0.00013 0.00005 0.00018 1.87184 A6 1.92911 0.00004 0.00040 0.00003 0.00042 1.92953 A7 1.91005 -0.00002 -0.00003 -0.00004 -0.00008 1.90997 A8 1.93944 -0.00004 -0.00029 -0.00003 -0.00031 1.93913 A9 1.93918 -0.00003 -0.00009 -0.00004 -0.00013 1.93905 A10 1.87217 0.00002 -0.00011 0.00005 -0.00005 1.87212 A11 1.87150 0.00002 0.00024 -0.00002 0.00022 1.87172 A12 1.93004 -0.00007 -0.00029 0.00002 -0.00027 1.92977 A13 1.90999 -0.00001 -0.00003 0.00000 -0.00004 1.90996 A14 1.93902 0.00002 0.00001 -0.00002 -0.00001 1.93901 A15 1.93870 0.00002 0.00018 -0.00003 0.00015 1.93885 A16 1.87208 -0.00003 -0.00010 -0.00002 -0.00012 1.87196 A17 1.87167 0.00002 0.00004 0.00007 0.00011 1.87178 A18 1.92952 0.00001 0.00017 -0.00008 0.00009 1.92961 A19 1.90997 0.00000 -0.00003 0.00000 -0.00003 1.90994 A20 1.93929 -0.00001 -0.00015 0.00001 -0.00014 1.93914 A21 1.93888 0.00000 0.00007 0.00003 0.00009 1.93897 D1 3.04532 0.00000 0.00145 -0.00010 0.00136 3.04668 D2 -1.18769 0.00000 0.00143 -0.00010 0.00133 -1.18636 D3 0.92857 0.00001 0.00163 -0.00010 0.00153 0.93010 D4 1.18756 0.00002 0.00131 -0.00005 0.00126 1.18882 D5 -3.04545 0.00002 0.00129 -0.00006 0.00123 -3.04422 D6 -0.92920 0.00003 0.00150 -0.00005 0.00144 -0.92776 D7 1.18872 0.00000 -0.00035 0.00005 -0.00030 1.18842 D8 -3.04433 0.00001 -0.00033 0.00007 -0.00026 -3.04458 D9 -0.92821 0.00001 -0.00013 0.00003 -0.00010 -0.92830 D10 3.04644 -0.00002 -0.00030 0.00006 -0.00024 3.04619 D11 -1.18661 -0.00001 -0.00027 0.00007 -0.00020 -1.18681 D12 0.92951 -0.00001 -0.00007 0.00003 -0.00004 0.92947 D13 3.04570 0.00001 -0.00098 0.00004 -0.00095 3.04475 D14 -1.18733 0.00000 -0.00105 0.00006 -0.00098 -1.18831 D15 0.92881 0.00003 -0.00084 0.00009 -0.00075 0.92806 D16 1.18784 -0.00002 -0.00108 0.00003 -0.00104 1.18680 D17 -3.04518 -0.00003 -0.00114 0.00006 -0.00108 -3.04626 D18 -0.92905 0.00000 -0.00093 0.00009 -0.00084 -0.92989 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002304 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-8.461667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000072 -0.000440 -0.491342 2 6 0 1.169037 -1.156232 0.295685 3 1 0 0.916361 -2.159444 -0.052545 4 1 0 2.169274 -0.892083 -0.052627 5 1 0 1.101083 -1.088920 1.382886 6 6 0 0.417561 1.590826 0.293237 7 1 0 1.412242 1.873320 -0.056581 8 1 0 -0.311824 2.324535 -0.054962 9 1 0 0.394679 1.499887 1.380603 10 6 0 -1.585444 -0.433554 0.296688 11 1 0 -2.327622 0.287282 -0.051332 12 1 0 -1.857708 -1.431779 -0.051196 13 1 0 -1.492604 -0.408194 1.383845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822659 0.000000 3 H 2.386146 1.091578 0.000000 4 H 2.386119 1.091591 1.782132 0.000000 5 H 2.431062 1.091400 1.800168 1.800132 0.000000 6 C 1.822665 2.847991 3.799064 3.058261 2.972470 7 H 2.386341 3.059645 4.063139 2.867153 3.308134 8 H 2.386027 3.798900 4.649141 4.062325 3.964264 9 H 2.431253 2.971809 3.964438 3.305277 2.683456 10 C 1.822631 2.847706 3.059360 3.798707 2.970986 11 H 2.386185 3.798786 4.063236 4.648976 3.963197 12 H 2.386058 3.058993 2.867918 4.062987 3.305841 13 H 2.431099 2.971193 3.306539 3.963199 2.681529 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091592 1.782134 0.000000 9 H 1.091402 1.800106 1.800011 0.000000 10 C 2.847833 3.799024 3.058238 2.972197 0.000000 11 H 3.058428 4.062280 2.865982 3.306322 1.091582 12 H 3.798898 4.649331 4.061978 3.964589 1.091606 13 H 2.972245 3.964626 3.306390 2.683770 1.091408 11 12 13 11 H 0.000000 12 H 1.782131 0.000000 13 H 1.800187 1.800103 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 16 0 -0.000028 0.000045 -0.521116 2 6 0 1.163809 1.161464 0.265442 3 1 0 2.165068 0.902819 -0.084024 4 1 0 0.905480 2.163546 -0.081933 5 1 0 1.097235 1.093208 1.352669 6 6 0 -1.587845 0.426991 0.265435 7 1 0 -1.864554 1.423631 -0.083429 8 1 0 -2.326421 -0.297613 -0.082458 9 1 0 -1.495893 0.402827 1.352688 10 6 0 0.424112 -1.588495 0.265412 11 1 0 -0.301670 -2.325971 -0.082323 12 1 0 1.420263 -1.866697 -0.083716 13 1 0 0.400483 -1.496220 1.352656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076279 5.9065513 3.6662686 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 185.9390905705 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=19065846. SCF Done: E(RB3LYP) = -517.683291333 A.U. after 9 cycles Convg = 0.7676D-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 16 0.000022114 0.000008932 -0.000011071 2 6 0.000005613 0.000024262 0.000005495 3 1 -0.000008257 -0.000012478 0.000002814 4 1 0.000008221 -0.000002218 0.000000892 5 1 0.000034112 -0.000031641 -0.000084426 6 6 -0.000018275 0.000035307 0.000050349 7 1 -0.000013432 -0.000046153 -0.000010575 8 1 -0.000000832 0.000003924 -0.000004043 9 1 -0.000009709 -0.000000611 0.000006121 10 6 -0.000023962 -0.000032914 0.000034134 11 1 -0.000000798 0.000010622 0.000004869 12 1 0.000028988 0.000021545 0.000003677 13 1 -0.000023782 0.000021422 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084426 RMS 0.000024257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078017 RMS 0.000025856 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.43D-05 DEPred=-8.46D-08 R= 1.69D+02 SS= 1.41D+00 RLast= 4.17D-03 DXNew= 2.1565D-01 1.2524D-02 Trust test= 1.69D+02 RLast= 4.17D-03 DXMaxT set to 1.28D-01 ITU= 1 1 1 -1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00012 0.00514 0.00670 0.04774 0.05846 Eigenvalues --- 0.07144 0.07534 0.07778 0.07829 0.07996 Eigenvalues --- 0.11290 0.11519 0.12039 0.15445 0.15639 Eigenvalues --- 0.16100 0.16128 0.16336 0.18587 0.19829 Eigenvalues --- 0.24311 0.25820 0.32426 0.32993 0.34767 Eigenvalues --- 0.34798 0.34805 0.35131 0.35180 0.36312 Eigenvalues --- 0.38891 0.45785 1.11411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.76392668D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15989 0.38902 -0.08206 0.38459 0.14855 Iteration 1 RMS(Cart)= 0.00022435 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44433 0.00003 -0.00009 0.00015 0.00006 3.44439 R2 3.44434 -0.00001 0.00005 -0.00008 -0.00003 3.44431 R3 3.44427 0.00002 0.00004 -0.00007 -0.00003 3.44424 R4 2.06278 0.00001 0.00000 -0.00002 -0.00002 2.06276 R5 2.06281 0.00000 0.00000 0.00000 -0.00001 2.06280 R6 2.06245 -0.00008 -0.00002 0.00001 -0.00001 2.06243 R7 2.06280 -0.00002 0.00000 -0.00001 -0.00001 2.06279 R8 2.06281 0.00001 0.00000 -0.00002 -0.00001 2.06280 R9 2.06245 0.00000 0.00000 0.00000 0.00000 2.06246 R10 2.06279 0.00001 -0.00001 0.00000 -0.00001 2.06278 R11 2.06284 -0.00003 0.00000 -0.00001 -0.00001 2.06283 R12 2.06246 0.00000 0.00001 -0.00001 0.00000 2.06246 A1 1.79340 0.00002 -0.00002 0.00004 0.00002 1.79342 A2 1.79318 0.00005 -0.00002 -0.00001 -0.00002 1.79315 A3 1.79328 -0.00004 -0.00002 -0.00008 -0.00009 1.79319 A4 1.87189 0.00000 0.00002 0.00000 0.00002 1.87191 A5 1.87184 0.00001 -0.00008 0.00014 0.00005 1.87190 A6 1.92953 0.00004 -0.00015 0.00008 -0.00007 1.92947 A7 1.90997 0.00000 0.00004 -0.00005 0.00000 1.90997 A8 1.93913 -0.00003 0.00010 -0.00011 -0.00001 1.93912 A9 1.93905 -0.00003 0.00006 -0.00005 0.00000 1.93905 A10 1.87212 -0.00007 -0.00001 0.00007 0.00007 1.87218 A11 1.87172 0.00000 -0.00004 0.00002 -0.00003 1.87169 A12 1.92977 0.00002 0.00002 -0.00007 -0.00004 1.92973 A13 1.90996 0.00002 0.00001 0.00002 0.00003 1.90999 A14 1.93901 0.00003 0.00003 -0.00002 0.00001 1.93902 A15 1.93885 0.00001 -0.00001 -0.00002 -0.00003 1.93882 A16 1.87196 -0.00002 0.00002 -0.00005 -0.00002 1.87194 A17 1.87178 -0.00004 -0.00008 0.00012 0.00004 1.87183 A18 1.92961 0.00004 0.00003 -0.00016 -0.00012 1.92949 A19 1.90994 0.00002 0.00001 0.00003 0.00003 1.90998 A20 1.93914 -0.00002 0.00003 0.00000 0.00003 1.93917 A21 1.93897 0.00001 -0.00002 0.00006 0.00004 1.93901 D1 3.04668 -0.00002 0.00027 -0.00032 -0.00006 3.04662 D2 -1.18636 -0.00001 0.00028 -0.00031 -0.00002 -1.18638 D3 0.93010 -0.00001 0.00022 -0.00024 -0.00002 0.93008 D4 1.18882 0.00000 0.00030 -0.00025 0.00004 1.18886 D5 -3.04422 0.00001 0.00031 -0.00024 0.00008 -3.04414 D6 -0.92776 0.00001 0.00025 -0.00017 0.00008 -0.92768 D7 1.18842 -0.00003 -0.00006 -0.00005 -0.00011 1.18831 D8 -3.04458 -0.00004 -0.00008 0.00002 -0.00005 -3.04464 D9 -0.92830 -0.00003 -0.00011 -0.00003 -0.00013 -0.92844 D10 3.04619 0.00001 -0.00009 -0.00007 -0.00016 3.04604 D11 -1.18681 0.00000 -0.00011 0.00000 -0.00010 -1.18691 D12 0.92947 0.00002 -0.00014 -0.00004 -0.00018 0.92929 D13 3.04475 0.00003 0.00021 0.00017 0.00037 3.04512 D14 -1.18831 0.00002 0.00019 0.00023 0.00042 -1.18789 D15 0.92806 0.00003 0.00013 0.00029 0.00042 0.92848 D16 1.18680 0.00000 0.00024 0.00015 0.00039 1.18719 D17 -3.04626 -0.00001 0.00022 0.00022 0.00044 -3.04582 D18 -0.92989 0.00001 0.00017 0.00027 0.00044 -0.92945 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.806625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8227 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7544 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7414 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2512 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2487 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5542 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4333 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.1037 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0994 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2643 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.2415 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5679 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4325 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0971 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0879 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2557 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2453 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5584 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4317 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.1046 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0949 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.5619 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -67.9734 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.2908 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 68.1145 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.4209 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.1566 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 68.0914 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.4417 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.1879 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.5341 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -67.999 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.2547 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 174.4513 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -68.0853 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 53.1738 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 67.9987 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -174.5379 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -53.2788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000072 -0.000440 -0.491342 2 6 0 1.169037 -1.156232 0.295685 3 1 0 0.916361 -2.159444 -0.052545 4 1 0 2.169274 -0.892083 -0.052627 5 1 0 1.101083 -1.088920 1.382886 6 6 0 0.417561 1.590826 0.293237 7 1 0 1.412242 1.873320 -0.056581 8 1 0 -0.311824 2.324535 -0.054962 9 1 0 0.394679 1.499887 1.380603 10 6 0 -1.585444 -0.433554 0.296688 11 1 0 -2.327622 0.287282 -0.051332 12 1 0 -1.857708 -1.431779 -0.051196 13 1 0 -1.492604 -0.408194 1.383845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822659 0.000000 3 H 2.386146 1.091578 0.000000 4 H 2.386119 1.091591 1.782132 0.000000 5 H 2.431062 1.091400 1.800168 1.800132 0.000000 6 C 1.822665 2.847991 3.799064 3.058261 2.972470 7 H 2.386341 3.059645 4.063139 2.867153 3.308134 8 H 2.386027 3.798900 4.649141 4.062325 3.964264 9 H 2.431253 2.971809 3.964438 3.305277 2.683456 10 C 1.822631 2.847706 3.059360 3.798707 2.970986 11 H 2.386185 3.798786 4.063236 4.648976 3.963197 12 H 2.386058 3.058993 2.867918 4.062987 3.305841 13 H 2.431099 2.971193 3.306539 3.963199 2.681529 6 7 8 9 10 6 C 0.000000 7 H 1.091588 0.000000 8 H 1.091592 1.782134 0.000000 9 H 1.091402 1.800106 1.800011 0.000000 10 C 2.847833 3.799024 3.058238 2.972197 0.000000 11 H 3.058428 4.062280 2.865982 3.306322 1.091582 12 H 3.798898 4.649331 4.061978 3.964589 1.091606 13 H 2.972245 3.964626 3.306390 2.683770 1.091408 11 12 13 11 H 0.000000 12 H 1.782131 0.000000 13 H 1.800187 1.800103 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 16 0 -0.000028 0.000045 -0.521116 2 6 0 1.163809 1.161464 0.265442 3 1 0 2.165068 0.902819 -0.084024 4 1 0 0.905480 2.163546 -0.081933 5 1 0 1.097235 1.093208 1.352669 6 6 0 -1.587845 0.426991 0.265435 7 1 0 -1.864554 1.423631 -0.083429 8 1 0 -2.326421 -0.297613 -0.082458 9 1 0 -1.495893 0.402827 1.352688 10 6 0 0.424112 -1.588495 0.265412 11 1 0 -0.301670 -2.325971 -0.082323 12 1 0 1.420263 -1.866697 -0.083716 13 1 0 0.400483 -1.496220 1.352656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9076279 5.9065513 3.6662686 ********************************************************************** 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 -- -89.16707 -10.41827 -10.41827 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18820 -6.18820 -6.18209 -1.06907 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81206 -0.66853 -0.66216 -0.66214 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51511 Alpha virt. eigenvalues -- -0.17626 -0.17623 -0.13429 -0.09933 -0.05811 Alpha virt. eigenvalues -- -0.05807 -0.05752 -0.02779 -0.02774 -0.00502 Alpha virt. eigenvalues -- -0.00485 0.01357 0.16088 0.17616 0.17618 Alpha virt. eigenvalues -- 0.23367 0.23368 0.25268 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39645 0.45544 0.48789 0.48800 0.56392 Alpha virt. eigenvalues -- 0.58595 0.59300 0.59317 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65521 0.66936 0.71066 0.71074 0.71727 Alpha virt. eigenvalues -- 0.71733 0.71840 0.80387 0.80389 1.09275 Alpha virt. eigenvalues -- 1.10793 1.10804 1.21620 1.24090 1.24094 Alpha virt. eigenvalues -- 1.31732 1.31735 1.39904 1.74936 1.81886 Alpha virt. eigenvalues -- 1.81888 1.82554 1.82574 1.84392 1.84394 Alpha virt. eigenvalues -- 1.87306 1.87309 1.89731 1.91314 1.91315 Alpha virt. eigenvalues -- 2.14997 2.15003 2.15223 2.15338 2.16388 Alpha virt. eigenvalues -- 2.16390 2.38459 2.42216 2.42229 2.59523 Alpha virt. eigenvalues -- 2.59525 2.62132 2.63297 2.63882 2.63885 Alpha virt. eigenvalues -- 2.93728 2.99008 2.99011 3.18691 3.20241 Alpha virt. eigenvalues -- 3.20243 3.21842 3.22611 3.22614 3.70237 Alpha virt. eigenvalues -- 4.20639 4.23992 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971454 0.250586 -0.030595 -0.030588 -0.032215 0.250608 2 C 0.250586 5.162910 0.381896 0.381886 0.376168 -0.030102 3 H -0.030595 0.381896 0.462049 -0.014795 -0.018447 0.002099 4 H -0.030588 0.381886 -0.014795 0.462092 -0.018443 -0.000576 5 H -0.032215 0.376168 -0.018447 -0.018443 0.492228 -0.004095 6 C 0.250608 -0.030102 0.002099 -0.000576 -0.004095 5.162885 7 H -0.030581 -0.000571 0.000001 0.001494 -0.000282 0.381893 8 H -0.030597 0.002099 -0.000052 0.000001 0.000005 0.381881 9 H -0.032211 -0.004098 0.000005 -0.000283 0.004019 0.376162 10 C 0.250610 -0.030111 -0.000568 0.002099 -0.004109 -0.030094 11 H -0.030584 0.002099 0.000000 -0.000053 0.000005 -0.000578 12 H -0.030605 -0.000568 0.001491 0.000001 -0.000283 0.002100 13 H -0.032220 -0.004107 -0.000283 0.000005 0.004033 -0.004095 7 8 9 10 11 12 1 S -0.030581 -0.030597 -0.032211 0.250610 -0.030584 -0.030605 2 C -0.000571 0.002099 -0.004098 -0.030111 0.002099 -0.000568 3 H 0.000001 -0.000052 0.000005 -0.000568 0.000000 0.001491 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000053 0.000001 5 H -0.000282 0.000005 0.004019 -0.004109 0.000005 -0.000283 6 C 0.381893 0.381881 0.376162 -0.030094 -0.000578 0.002100 7 H 0.462047 -0.014794 -0.018451 0.002098 0.000001 -0.000052 8 H -0.014794 0.462122 -0.018453 -0.000577 0.001498 0.000001 9 H -0.018451 -0.018453 0.492237 -0.004095 -0.000282 0.000005 10 C 0.002098 -0.000577 -0.004095 5.162877 0.381884 0.381892 11 H 0.000001 0.001498 -0.000282 0.381884 0.462078 -0.014796 12 H -0.000052 0.000001 0.000005 0.381892 -0.014796 0.462091 13 H 0.000005 -0.000283 0.004016 0.376166 -0.018438 -0.018454 13 1 S -0.032220 2 C -0.004107 3 H -0.000283 4 H 0.000005 5 H 0.004033 6 C -0.004095 7 H 0.000005 8 H -0.000283 9 H 0.004016 10 C 0.376166 11 H -0.018438 12 H -0.018454 13 H 0.492232 Mulliken atomic charges: 1 1 S 0.556938 2 C -0.488087 3 H 0.217200 4 H 0.217159 5 H 0.201416 6 C -0.488088 7 H 0.217193 8 H 0.217150 9 H 0.201429 10 C -0.488075 11 H 0.217166 12 H 0.217178 13 H 0.201422 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.556938 2 C 0.147688 6 C 0.147684 10 C 0.147691 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 413.9675 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9650 Tot= 0.9650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8888 YY= -22.8903 ZZ= -30.6370 XY= -0.0003 XZ= -0.0007 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5832 YY= 2.5817 ZZ= -5.1650 XY= -0.0003 XZ= -0.0007 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1241 YYY= -2.1335 ZZZ= 5.4639 XYY= 2.1178 XXY= 2.1356 XXZ= -0.7862 XZZ= 0.0043 YZZ= -0.0003 YYZ= -0.7846 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2462 YYYY= -194.1984 ZZZZ= -76.3806 XXXY= 0.0033 XXXZ= -1.8352 YYYX= -0.0037 YYYZ= -1.8272 ZZZX= 0.0042 ZZZY= -0.0004 XXYY= -64.7313 XXZZ= -50.5146 YYZZ= -50.5201 XXYZ= 1.8285 YYXZ= 1.8199 ZZXY= -0.0057 N-N= 1.859390905705D+02 E-N=-1.583502293925D+03 KE= 5.151292956805D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\26-F eb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[S(CH3)3]+ optimi sation\\1,1\S,-0.0000723599,-0.0004396102,-0.491342481\C,1.1690373807, -1.1562321705,0.2956847721\H,0.9163608784,-2.1594436827,-0.0525447555\ H,2.1692744567,-0.8920827657,-0.0526269393\H,1.1010831393,-1.088919945 1,1.382885866\C,0.4175609275,1.5908261879,0.2932365912\H,1.4122415482, 1.8733198871,-0.0565809256\H,-0.3118244649,2.3245349194,-0.0549623114\ H,0.3946788074,1.4998873682,1.3806029682\C,-1.585443522,-0.4335544249, 0.2966880048\H,-2.3276215512,0.2872817763,-0.0513315379\H,-1.857707712 1,-1.4317791624,-0.0511960592\H,-1.4926035282,-0.4081943775,1.38384480 76\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6832913\RMSD=7.676e-09\ RMSF=2.426e-05\Dipole=0.0002451,0.0003905,0.3796483\Quadrupole=1.91944 67,1.9205677,-3.8400144,0.0002187,-0.0036928,-0.0056137\PG=C01 [X(C3H9 S1)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 6 minutes 40.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:53:26 2013.