Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86531/Gau-28465.inp" -scrdir="/home/scan-user-1/run/86531/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28466. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6360409.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- SMe3 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.38593 0.15744 H 0.87365 1.89033 -0.19923 H -0.87365 1.89033 -0.19923 H 0. 1.38593 1.22744 C 1.20025 -0.69296 0.15744 H 1.20025 -1.70177 -0.19923 H 2.0739 -0.18856 -0.19923 H 1.20025 -0.69296 1.22744 C -1.20025 -0.69296 0.15744 H -2.0739 -0.18856 -0.19923 H -1.20025 -1.70177 -0.19923 H -1.20025 -0.69296 1.22744 S 0. 0. -0.33256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.47 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 60.0 estimate D2E/DX2 ! ! D7 D(6,5,13,1) -180.0 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 60.0 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -60.0 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 60.0 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 60.0 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -180.0 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 180.0 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.385929 0.157442 2 1 0 0.873652 1.890332 -0.199225 3 1 0 -0.873652 1.890332 -0.199225 4 1 0 0.000000 1.385930 1.227442 5 6 0 1.200250 -0.692965 0.157442 6 1 0 1.200250 -1.701770 -0.199225 7 1 0 2.073901 -0.188562 -0.199225 8 1 0 1.200250 -0.692965 1.227442 9 6 0 -1.200250 -0.692965 0.157442 10 1 0 -2.073901 -0.188562 -0.199225 11 1 0 -1.200250 -1.701770 -0.199225 12 1 0 -1.200250 -0.692965 1.227442 13 16 0 0.000000 0.000000 -0.332558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 2.628174 3.331921 2.628175 0.000000 6 H 3.331921 3.606919 4.147802 3.606920 1.070000 7 H 2.628174 2.400499 3.606919 2.969085 1.070000 8 H 2.628175 2.969085 3.606920 2.400500 1.070000 9 C 2.400500 3.331921 2.628174 2.628175 2.400500 10 H 2.628174 3.606919 2.400499 2.969085 3.331921 11 H 3.331921 4.147802 3.606919 3.606920 2.628174 12 H 2.628175 3.606920 2.969085 2.400500 2.628175 13 S 1.470000 2.086720 2.086720 2.086720 1.470000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.628174 3.331921 2.628175 0.000000 10 H 3.606919 4.147802 3.606920 1.070000 0.000000 11 H 2.400499 3.606919 2.969085 1.070000 1.747303 12 H 2.969085 3.606920 2.400500 1.070000 1.747303 13 S 2.086720 2.086720 2.086720 1.470000 2.086720 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.086720 2.086720 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.385929 -0.157442 2 1 0 -0.873652 1.890332 0.199225 3 1 0 0.873652 1.890332 0.199225 4 1 0 0.000000 1.385930 -1.227442 5 6 0 -1.200250 -0.692965 -0.157442 6 1 0 -1.200250 -1.701770 0.199225 7 1 0 -2.073901 -0.188562 0.199225 8 1 0 -1.200250 -0.692965 -1.227442 9 6 0 1.200250 -0.692965 -0.157442 10 1 0 2.073901 -0.188562 0.199225 11 1 0 1.200250 -1.701770 0.199225 12 1 0 1.200250 -0.692965 -1.227442 13 16 0 0.000000 0.000000 0.332558 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603630 8.4603630 4.9948691 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1826422156 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 1.83D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.448594258 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.9994 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99949 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65296 -0.65296 -0.61992 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09722 -0.08660 -0.08660 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02769 0.01626 0.01626 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14059 0.18725 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26478 0.26478 0.41063 0.42344 Alpha virt. eigenvalues -- 0.42344 0.49408 0.49408 0.49414 0.53958 Alpha virt. eigenvalues -- 0.53958 0.59974 0.64452 0.64797 0.64797 Alpha virt. eigenvalues -- 0.65607 0.69276 0.75202 0.75202 0.77392 Alpha virt. eigenvalues -- 0.77392 0.78777 1.02547 1.08353 1.08353 Alpha virt. eigenvalues -- 1.23868 1.23868 1.25315 1.32612 1.32612 Alpha virt. eigenvalues -- 1.45639 1.45639 1.57586 1.80838 1.80838 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87983 1.87983 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14658 Alpha virt. eigenvalues -- 2.17873 2.25059 2.25059 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31572 2.46937 2.46937 2.48160 2.64177 Alpha virt. eigenvalues -- 2.64177 2.67218 2.71414 2.71414 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05843 3.20624 3.21084 Alpha virt. eigenvalues -- 3.21084 3.21257 3.30711 3.30711 3.83201 Alpha virt. eigenvalues -- 4.31902 4.31902 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225532 0.401113 0.401113 0.349258 -0.053876 0.007530 2 H 0.401113 0.450701 -0.003228 -0.022779 0.000718 0.000324 3 H 0.401113 -0.003228 0.450701 -0.022779 0.007530 -0.000161 4 H 0.349258 -0.022779 -0.022779 0.547536 -0.018855 -0.000372 5 C -0.053876 0.000718 0.007530 -0.018855 5.225532 0.401113 6 H 0.007530 0.000324 -0.000161 -0.000372 0.401113 0.450701 7 H 0.000718 0.004601 0.000324 -0.002351 0.401113 -0.003228 8 H -0.018855 -0.002351 -0.000372 0.016298 0.349258 -0.022779 9 C -0.053876 0.007530 0.000718 -0.018855 -0.053876 0.000718 10 H 0.000718 0.000324 0.004601 -0.002351 0.007530 0.000324 11 H 0.007530 -0.000161 0.000324 -0.000372 0.000718 0.004601 12 H -0.018855 -0.000372 -0.002351 0.016298 -0.018855 -0.002351 13 S 0.234689 -0.059154 -0.059154 -0.021505 0.234689 -0.059154 7 8 9 10 11 12 1 C 0.000718 -0.018855 -0.053876 0.000718 0.007530 -0.018855 2 H 0.004601 -0.002351 0.007530 0.000324 -0.000161 -0.000372 3 H 0.000324 -0.000372 0.000718 0.004601 0.000324 -0.002351 4 H -0.002351 0.016298 -0.018855 -0.002351 -0.000372 0.016298 5 C 0.401113 0.349258 -0.053876 0.007530 0.000718 -0.018855 6 H -0.003228 -0.022779 0.000718 0.000324 0.004601 -0.002351 7 H 0.450701 -0.022779 0.007530 -0.000161 0.000324 -0.000372 8 H -0.022779 0.547536 -0.018855 -0.000372 -0.002351 0.016298 9 C 0.007530 -0.018855 5.225532 0.401113 0.401113 0.349258 10 H -0.000161 -0.000372 0.401113 0.450701 -0.003228 -0.022779 11 H 0.000324 -0.002351 0.401113 -0.003228 0.450701 -0.022779 12 H -0.000372 0.016298 0.349258 -0.022779 -0.022779 0.547536 13 S -0.059154 -0.021505 0.234689 -0.059154 -0.059154 -0.021505 13 1 C 0.234689 2 H -0.059154 3 H -0.059154 4 H -0.021505 5 C 0.234689 6 H -0.059154 7 H -0.059154 8 H -0.021505 9 C 0.234689 10 H -0.059154 11 H -0.059154 12 H -0.021505 13 S 15.146048 Mulliken charges: 1 1 C -0.482741 2 H 0.222735 3 H 0.222735 4 H 0.180830 5 C -0.482741 6 H 0.222735 7 H 0.222735 8 H 0.180830 9 C -0.482741 10 H 0.222735 11 H 0.222735 12 H 0.180830 13 S 0.569322 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143559 5 C 0.143559 9 C 0.143559 13 S 0.569322 Electronic spatial extent (au): = 319.7860 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7374 Tot= 0.7374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4194 YY= -23.4194 ZZ= -31.0642 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5483 YY= 2.5483 ZZ= -5.0965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3029 ZZZ= -4.3542 XYY= 0.0000 XXY= -0.3029 XXZ= 2.3453 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3453 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.5766 YYYY= -149.5766 ZZZZ= -62.4403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.3829 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.8589 XXZZ= -38.7687 YYZZ= -38.7687 XXYZ= 1.3829 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181826422156D+02 E-N=-1.648896487698D+03 KE= 5.177449183761D+02 Symmetry A' KE= 4.374343459844D+02 Symmetry A" KE= 8.031057239165D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.246293759 0.094591984 2 1 0.009946726 0.015793574 -0.003116280 3 1 -0.009946726 0.015793574 -0.003116280 4 1 0.000000000 0.014629658 0.025727069 5 6 0.213296652 -0.123146879 0.094591984 6 1 0.008704274 -0.016510905 -0.003116280 7 1 0.018651000 0.000717330 -0.003116280 8 1 0.012669656 -0.007314829 0.025727069 9 6 -0.213296652 -0.123146879 0.094591984 10 1 -0.018651000 0.000717330 -0.003116280 11 1 -0.008704274 -0.016510905 -0.003116280 12 1 -0.012669656 -0.007314829 0.025727069 13 16 0.000000000 0.000000000 -0.342259480 ------------------------------------------------------------------- Cartesian Forces: Max 0.342259480 RMS 0.092090057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313810437 RMS 0.076898339 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 --- 0.04736 0.04736 0.04736 0.06762 0.09742 Eigenvalues --- 0.09742 0.09742 0.09742 0.09742 0.09742 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.87536 0.87536 0.87536 RFO step: Lambda=-2.69614487D-01 EMin= 4.73556879D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.08801740 RMS(Int)= 0.00021617 Iteration 2 RMS(Cart)= 0.00014401 RMS(Int)= 0.00008593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008593 ClnCor: largest displacement from symmetrization is 2.43D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R2 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R3 2.02201 0.02573 0.00000 0.02418 0.02418 2.04618 R4 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R5 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R6 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R7 2.02201 0.02573 0.00000 0.02418 0.02418 2.04618 R8 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 R9 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R10 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R11 2.02201 0.02573 0.00000 0.02418 0.02418 2.04618 R12 2.77790 0.31381 0.00000 0.16533 0.16533 2.94323 A1 1.91063 -0.01061 0.00000 -0.01558 -0.01561 1.89502 A2 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A3 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A4 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A5 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A6 1.91063 0.01857 0.00000 0.02642 0.02625 1.93688 A7 1.91063 -0.01061 0.00000 -0.01558 -0.01561 1.89502 A8 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A9 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A10 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A11 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A12 1.91063 0.01857 0.00000 0.02642 0.02625 1.93688 A13 1.91063 -0.01061 0.00000 -0.01558 -0.01561 1.89502 A14 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A15 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A16 1.91063 -0.01101 0.00000 -0.01511 -0.01529 1.89535 A17 1.91063 0.00703 0.00000 0.00970 0.00959 1.92022 A18 1.91063 0.01857 0.00000 0.02642 0.02625 1.93688 A19 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A20 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 A21 1.91063 -0.00137 0.00000 -0.00245 -0.00246 1.90817 D1 1.04720 0.00387 0.00000 0.00661 0.00666 1.05386 D2 -3.14159 0.00051 0.00000 0.00060 0.00066 -3.14093 D3 3.14159 -0.00051 0.00000 -0.00060 -0.00066 3.14093 D4 -1.04720 -0.00387 0.00000 -0.00661 -0.00666 -1.05386 D5 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D6 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D7 -3.14159 0.00051 0.00000 0.00060 0.00066 -3.14093 D8 1.04720 0.00387 0.00000 0.00661 0.00666 1.05386 D9 -1.04720 -0.00387 0.00000 -0.00661 -0.00666 -1.05386 D10 3.14159 -0.00051 0.00000 -0.00060 -0.00066 3.14093 D11 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D12 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D13 1.04720 0.00387 0.00000 0.00661 0.00666 1.05386 D14 -3.14159 0.00051 0.00000 0.00060 0.00066 -3.14093 D15 3.14159 -0.00051 0.00000 -0.00060 -0.00066 3.14093 D16 -1.04720 -0.00387 0.00000 -0.00661 -0.00666 -1.05386 D17 -1.04720 0.00168 0.00000 0.00300 0.00300 -1.04420 D18 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 Item Value Threshold Converged? Maximum Force 0.313810 0.000450 NO RMS Force 0.076898 0.000300 NO Maximum Displacement 0.202132 0.001800 NO RMS Displacement 0.087982 0.001200 NO Predicted change in Energy=-1.257613D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.467137 0.156903 2 1 0 0.875508 1.985973 -0.199378 3 1 0 -0.875508 1.985973 -0.199378 4 1 0 0.000000 1.492893 1.239390 5 6 0 1.270578 -0.733569 0.156903 6 1 0 1.282149 -1.751198 -0.199378 7 1 0 2.157657 -0.234775 -0.199378 8 1 0 1.292884 -0.746447 1.239390 9 6 0 -1.270578 -0.733569 0.156903 10 1 0 -2.157657 -0.234775 -0.199378 11 1 0 -1.282149 -1.751198 -0.199378 12 1 0 -1.292884 -0.746447 1.239390 13 16 0 0.000000 0.000000 -0.365866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078258 0.000000 3 H 1.078258 1.751015 0.000000 4 H 1.082794 1.754906 1.754906 0.000000 5 C 2.541156 2.771087 3.482603 2.782675 0.000000 6 H 3.482603 3.759230 4.315314 3.773340 1.078258 7 H 2.771087 2.564299 3.759230 3.116148 1.078258 8 H 2.782675 3.116148 3.773340 2.585767 1.082794 9 C 2.541156 3.482603 2.771087 2.782675 2.541156 10 H 2.771087 3.759230 2.564299 3.116148 3.482603 11 H 3.482603 4.315314 3.759230 3.773340 2.771087 12 H 2.782675 3.773340 3.116148 2.585767 2.782675 13 S 1.557491 2.176768 2.176768 2.192163 1.557491 6 7 8 9 10 6 H 0.000000 7 H 1.751015 0.000000 8 H 1.754906 1.754906 0.000000 9 C 2.771087 3.482603 2.782675 0.000000 10 H 3.759230 4.315314 3.773340 1.078258 0.000000 11 H 2.564299 3.759230 3.116148 1.078258 1.751015 12 H 3.116148 3.773340 2.585767 1.082794 1.754906 13 S 2.176768 2.176768 2.192163 1.557491 2.176768 11 12 13 11 H 0.000000 12 H 1.754906 0.000000 13 S 2.176768 2.192163 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.467137 -0.168710 2 1 0 -0.875508 1.985973 0.187571 3 1 0 0.875508 1.985973 0.187571 4 1 0 0.000000 1.492893 -1.251198 5 6 0 -1.270578 -0.733569 -0.168710 6 1 0 -1.282149 -1.751198 0.187571 7 1 0 -2.157657 -0.234775 0.187571 8 1 0 -1.292884 -0.746447 -1.251198 9 6 0 1.270578 -0.733569 -0.168710 10 1 0 2.157657 -0.234775 0.187571 11 1 0 1.282149 -1.751198 0.187571 12 1 0 1.292884 -0.746447 -1.251198 13 16 0 0.000000 0.000000 0.354059 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6286492 7.6286492 4.4837690 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 207.9438803192 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 2.70D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.573749494 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.139160272 0.065781431 2 1 0.006615491 0.008086854 -0.003747881 3 1 -0.006615491 0.008086854 -0.003747881 4 1 0.000000000 0.008489127 0.012840304 5 6 0.120516331 -0.069580136 0.065781431 6 1 0.003695675 -0.009772610 -0.003747881 7 1 0.010311166 0.001685756 -0.003747881 8 1 0.007351799 -0.004244563 0.012840304 9 6 -0.120516331 -0.069580136 0.065781431 10 1 -0.010311166 0.001685756 -0.003747881 11 1 -0.003695675 -0.009772610 -0.003747881 12 1 -0.007351799 -0.004244563 0.012840304 13 16 0.000000000 0.000000000 -0.213377922 ------------------------------------------------------------------- Cartesian Forces: Max 0.213377922 RMS 0.055019469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178192608 RMS 0.043668497 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= -1.25D-01 DEPred=-1.26D-01 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0157D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11622538 RMS(Int)= 0.03176989 Iteration 2 RMS(Cart)= 0.05994963 RMS(Int)= 0.00048009 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00047996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047996 ClnCor: largest displacement from symmetrization is 5.11D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R2 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R3 2.04618 0.01304 0.04835 0.00000 0.04835 2.09454 R4 2.94323 0.17819 0.33067 0.00000 0.33067 3.27390 R5 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R6 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R7 2.04618 0.01304 0.04835 0.00000 0.04835 2.09454 R8 2.94323 0.17819 0.33067 0.00000 0.33067 3.27390 R9 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R10 2.03761 0.01050 0.03121 0.00000 0.03121 2.06882 R11 2.04618 0.01304 0.04835 0.00000 0.04835 2.09454 R12 2.94323 0.17819 0.33067 0.00000 0.33067 3.27390 A1 1.89502 -0.00454 -0.03123 0.00000 -0.03134 1.86368 A2 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A3 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A4 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A5 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A6 1.93688 0.01167 0.05249 0.00000 0.05147 1.98835 A7 1.89502 -0.00454 -0.03123 0.00000 -0.03134 1.86368 A8 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A9 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A10 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A11 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A12 1.93688 0.01167 0.05249 0.00000 0.05147 1.98835 A13 1.89502 -0.00454 -0.03123 0.00000 -0.03134 1.86368 A14 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A15 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A16 1.89535 -0.00492 -0.03057 0.00000 -0.03151 1.86384 A17 1.92022 0.00111 0.01918 0.00000 0.01859 1.93881 A18 1.93688 0.01167 0.05249 0.00000 0.05147 1.98835 A19 1.90817 -0.00224 -0.00493 0.00000 -0.00499 1.90318 A20 1.90817 -0.00224 -0.00493 0.00000 -0.00499 1.90318 A21 1.90817 -0.00224 -0.00493 0.00000 -0.00499 1.90318 D1 1.05386 0.00483 0.01333 0.00000 0.01363 1.06749 D2 -3.14093 -0.00061 0.00132 0.00000 0.00164 -3.13929 D3 3.14093 0.00061 -0.00132 0.00000 -0.00164 3.13929 D4 -1.05386 -0.00483 -0.01333 0.00000 -0.01363 -1.06749 D5 -1.04420 0.00272 0.00600 0.00000 0.00599 -1.03820 D6 1.04420 -0.00272 -0.00600 0.00000 -0.00599 1.03820 D7 -3.14093 -0.00061 0.00132 0.00000 0.00164 -3.13929 D8 1.05386 0.00483 0.01333 0.00000 0.01363 1.06749 D9 -1.05386 -0.00483 -0.01333 0.00000 -0.01363 -1.06749 D10 3.14093 0.00061 -0.00132 0.00000 -0.00164 3.13929 D11 1.04420 -0.00272 -0.00600 0.00000 -0.00599 1.03820 D12 -1.04420 0.00272 0.00600 0.00000 0.00599 -1.03820 D13 1.05386 0.00483 0.01333 0.00000 0.01363 1.06749 D14 -3.14093 -0.00061 0.00132 0.00000 0.00164 -3.13929 D15 3.14093 0.00061 -0.00132 0.00000 -0.00164 3.13929 D16 -1.05386 -0.00483 -0.01333 0.00000 -0.01363 -1.06749 D17 -1.04420 0.00272 0.00600 0.00000 0.00599 -1.03820 D18 1.04420 -0.00272 -0.00600 0.00000 -0.00599 1.03820 Item Value Threshold Converged? Maximum Force 0.178193 0.000450 NO RMS Force 0.043668 0.000300 NO Maximum Displacement 0.404518 0.001800 NO RMS Displacement 0.175595 0.001200 NO Predicted change in Energy=-4.358568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.629077 0.156379 2 1 0 0.878794 2.176620 -0.199214 3 1 0 -0.878794 2.176620 -0.199214 4 1 0 0.000000 1.706955 1.262022 5 6 0 1.410822 -0.814539 0.156379 6 1 0 1.445611 -1.849368 -0.199214 7 1 0 2.324405 -0.327252 -0.199214 8 1 0 1.478266 -0.853477 1.262022 9 6 0 -1.410822 -0.814539 0.156379 10 1 0 -2.324405 -0.327252 -0.199214 11 1 0 -1.445611 -1.849368 -0.199214 12 1 0 -1.478266 -0.853477 1.262022 13 16 0 0.000000 0.000000 -0.433174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094774 0.000000 3 H 1.094774 1.757589 0.000000 4 H 1.108382 1.768637 1.768637 0.000000 5 C 2.821645 3.058845 3.783626 3.093670 0.000000 6 H 3.783626 4.065693 4.648811 4.107607 1.094774 7 H 3.058845 2.891222 4.065693 3.417026 1.094774 8 H 3.093670 3.417026 4.107607 2.956532 1.108382 9 C 2.821645 3.783626 3.058845 3.093670 2.821645 10 H 3.058845 4.065693 2.891222 3.417026 3.783626 11 H 3.783626 4.648811 4.065693 4.107607 3.058845 12 H 3.093670 4.107607 3.417026 2.956532 3.093670 13 S 1.732474 2.358960 2.358960 2.405698 1.732474 6 7 8 9 10 6 H 0.000000 7 H 1.757589 0.000000 8 H 1.768637 1.768637 0.000000 9 C 3.058845 3.783626 3.093670 0.000000 10 H 4.065693 4.648811 4.107607 1.094774 0.000000 11 H 2.891222 4.065693 3.417026 1.094774 1.757589 12 H 3.417026 4.107607 2.956532 1.108382 1.768637 13 S 2.358960 2.358960 2.405698 1.732474 2.358960 11 12 13 11 H 0.000000 12 H 1.768637 0.000000 13 S 2.358960 2.405698 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.629077 -0.191848 2 1 0 -0.878794 2.176620 0.163745 3 1 0 0.878794 2.176620 0.163745 4 1 0 0.000000 1.706955 -1.297491 5 6 0 -1.410822 -0.814539 -0.191848 6 1 0 -1.445611 -1.849368 0.163745 7 1 0 -2.324405 -0.327252 0.163745 8 1 0 -1.478266 -0.853477 -1.297491 9 6 0 1.410822 -0.814539 -0.191848 10 1 0 2.324405 -0.327252 0.163745 11 1 0 1.445611 -1.849368 0.163745 12 1 0 1.478266 -0.853477 -1.297491 13 16 0 0.000000 0.000000 0.397704 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2888786 6.2888786 3.6709969 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.3416662628 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.05D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) 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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.667861631 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.038789761 0.037048308 2 1 0.000797481 -0.006092744 -0.004334974 3 1 -0.000797481 -0.006092744 -0.004334974 4 1 0.000000000 -0.004313652 -0.007282941 5 6 0.033592919 -0.019394881 0.037048308 6 1 -0.005675212 0.002355733 -0.004334974 7 1 -0.004877731 0.003737011 -0.004334974 8 1 -0.003735732 0.002156826 -0.007282941 9 6 -0.033592919 -0.019394881 0.037048308 10 1 0.004877731 0.003737011 -0.004334974 11 1 0.005675212 0.002355733 -0.004334974 12 1 0.003735732 0.002156826 -0.007282941 13 16 0.000000000 0.000000000 -0.063286256 ------------------------------------------------------------------- Cartesian Forces: Max 0.063286256 RMS 0.018391094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028138958 RMS 0.008452015 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.06849 0.09234 Eigenvalues --- 0.09234 0.09234 0.09498 0.09498 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16600 0.17535 Eigenvalues --- 0.17535 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37947 Eigenvalues --- 0.45181 0.87536 0.87536 RFO step: Lambda=-1.27477695D-02 EMin= 4.73556879D-02 Quartic linear search produced a step of 0.27168. Iteration 1 RMS(Cart)= 0.02827284 RMS(Int)= 0.00291657 Iteration 2 RMS(Cart)= 0.00396345 RMS(Int)= 0.00126009 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00126008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126008 ClnCor: largest displacement from symmetrization is 4.99D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R2 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R3 2.09454 -0.00757 0.01314 -0.02495 -0.01181 2.08272 R4 3.27390 0.02814 0.08984 0.02342 0.11326 3.38716 R5 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R6 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R7 2.09454 -0.00757 0.01314 -0.02495 -0.01181 2.08272 R8 3.27390 0.02814 0.08984 0.02342 0.11326 3.38716 R9 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R10 2.06882 -0.00100 0.00848 -0.00475 0.00373 2.07256 R11 2.09454 -0.00757 0.01314 -0.02495 -0.01181 2.08272 R12 3.27390 0.02814 0.08984 0.02342 0.11326 3.38716 A1 1.86368 0.00637 -0.00852 0.03577 0.02512 1.88880 A2 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A3 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A4 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A5 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A6 1.98835 -0.00104 0.01398 -0.00383 0.01007 1.99842 A7 1.86368 0.00637 -0.00852 0.03577 0.02512 1.88880 A8 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A9 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A10 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A11 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A12 1.98835 -0.00104 0.01398 -0.00383 0.01007 1.99842 A13 1.86368 0.00637 -0.00852 0.03577 0.02512 1.88880 A14 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A15 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A16 1.86384 0.00633 -0.00856 0.04646 0.03782 1.90166 A17 1.93881 -0.00826 0.00505 -0.05758 -0.05353 1.88528 A18 1.98835 -0.00104 0.01398 -0.00383 0.01007 1.99842 A19 1.90318 -0.00320 -0.00136 -0.04589 -0.05110 1.85208 A20 1.90318 -0.00320 -0.00136 -0.04589 -0.05110 1.85208 A21 1.90318 -0.00320 -0.00136 -0.04589 -0.05110 1.85208 D1 1.06749 0.00519 0.00370 0.06967 0.07185 1.13934 D2 -3.13929 -0.00243 0.00045 -0.03958 -0.03936 3.10453 D3 3.13929 0.00243 -0.00045 0.03958 0.03936 -3.10453 D4 -1.06749 -0.00519 -0.00370 -0.06967 -0.07185 -1.13934 D5 -1.03820 0.00381 0.00163 0.05462 0.05561 -0.98260 D6 1.03820 -0.00381 -0.00163 -0.05462 -0.05561 0.98260 D7 -3.13929 -0.00243 0.00045 -0.03958 -0.03936 3.10453 D8 1.06749 0.00519 0.00370 0.06967 0.07185 1.13934 D9 -1.06749 -0.00519 -0.00370 -0.06967 -0.07185 -1.13934 D10 3.13929 0.00243 -0.00045 0.03958 0.03936 -3.10453 D11 1.03820 -0.00381 -0.00163 -0.05462 -0.05561 0.98260 D12 -1.03820 0.00381 0.00163 0.05462 0.05561 -0.98260 D13 1.06749 0.00519 0.00370 0.06967 0.07185 1.13934 D14 -3.13929 -0.00243 0.00045 -0.03958 -0.03936 3.10453 D15 3.13929 0.00243 -0.00045 0.03958 0.03936 -3.10453 D16 -1.06749 -0.00519 -0.00370 -0.06967 -0.07185 -1.13934 D17 -1.03820 0.00381 0.00163 0.05462 0.05561 -0.98260 D18 1.03820 -0.00381 -0.00163 -0.05462 -0.05561 0.98260 Item Value Threshold Converged? Maximum Force 0.028139 0.000450 NO RMS Force 0.008452 0.000300 NO Maximum Displacement 0.158234 0.001800 NO RMS Displacement 0.028638 0.001200 NO Predicted change in Energy=-7.200752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.654192 0.173287 2 1 0 0.888526 2.177590 -0.200122 3 1 0 -0.888526 2.177590 -0.200122 4 1 0 0.000000 1.689830 1.274841 5 6 0 1.432572 -0.827096 0.173287 6 1 0 1.441585 -1.858281 -0.200122 7 1 0 2.330112 -0.319309 -0.200122 8 1 0 1.463435 -0.844915 1.274841 9 6 0 -1.432572 -0.827096 0.173287 10 1 0 -2.330112 -0.319309 -0.200122 11 1 0 -1.441585 -1.858281 -0.200122 12 1 0 -1.463435 -0.844915 1.274841 13 16 0 0.000000 0.000000 -0.516907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096749 0.000000 3 H 1.096749 1.777052 0.000000 4 H 1.102130 1.789666 1.789666 0.000000 5 C 2.865145 3.076290 3.815111 3.098483 0.000000 6 H 3.815111 4.073590 4.660223 4.103995 1.096749 7 H 3.076290 2.883171 4.073590 3.411975 1.096749 8 H 3.098483 3.411975 4.103995 2.926871 1.102130 9 C 2.865145 3.815111 3.076290 3.098483 2.865145 10 H 3.076290 4.073590 2.883171 3.411975 3.815111 11 H 3.815111 4.660223 4.073590 4.103995 3.076290 12 H 3.098483 4.103995 3.411975 2.926871 3.098483 13 S 1.792406 2.373127 2.373127 2.462902 1.792406 6 7 8 9 10 6 H 0.000000 7 H 1.777052 0.000000 8 H 1.789666 1.789666 0.000000 9 C 3.076290 3.815111 3.098483 0.000000 10 H 4.073590 4.660223 4.103995 1.096749 0.000000 11 H 2.883171 4.073590 3.411975 1.096749 1.777052 12 H 3.411975 4.103995 2.926871 1.102130 1.789666 13 S 2.373127 2.373127 2.462902 1.792406 2.373127 11 12 13 11 H 0.000000 12 H 1.789666 0.000000 13 S 2.373127 2.462902 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.654192 -0.232067 2 1 0 -0.888526 2.177590 0.141342 3 1 0 0.888526 2.177590 0.141342 4 1 0 0.000000 1.689830 -1.333621 5 6 0 -1.432572 -0.827096 -0.232067 6 1 0 -1.441585 -1.858281 0.141342 7 1 0 -2.330112 -0.319309 0.141342 8 1 0 -1.463435 -0.844915 -1.333621 9 6 0 1.432572 -0.827096 -0.232067 10 1 0 2.330112 -0.319309 0.141342 11 1 0 1.441585 -1.858281 0.141342 12 1 0 1.463435 -0.844915 -1.333621 13 16 0 0.000000 0.000000 0.458127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9938388 5.9938388 3.5946955 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6256434974 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.03D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) 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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.680117403 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.015872343 0.012850508 2 1 -0.001841880 -0.003203068 -0.001020901 3 1 0.001841880 -0.003203068 -0.001020901 4 1 0.000000000 -0.005298584 -0.005801564 5 6 0.013745852 -0.007936172 0.012850508 6 1 -0.001852998 0.003196649 -0.001020901 7 1 -0.003694878 0.000006419 -0.001020901 8 1 -0.004588708 0.002649292 -0.005801564 9 6 -0.013745852 -0.007936172 0.012850508 10 1 0.003694878 0.000006419 -0.001020901 11 1 0.001852998 0.003196649 -0.001020901 12 1 0.004588708 0.002649292 -0.005801564 13 16 0.000000000 0.000000000 -0.015021429 ------------------------------------------------------------------- Cartesian Forces: Max 0.015872343 RMS 0.006699042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006185727 RMS 0.003393575 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-7.20D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0966D+00 Trust test= 1.70D+00 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05994 0.09320 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09951 Eigenvalues --- 0.14564 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16497 0.16497 Eigenvalues --- 0.17560 0.31882 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37399 Eigenvalues --- 0.38661 0.87536 0.87536 RFO step: Lambda=-2.63261416D-03 EMin= 4.73556879D-02 Quartic linear search produced a step of 0.48959. Iteration 1 RMS(Cart)= 0.04889241 RMS(Int)= 0.00273661 Iteration 2 RMS(Cart)= 0.00305083 RMS(Int)= 0.00135263 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00135262 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135262 ClnCor: largest displacement from symmetrization is 2.28D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R2 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R3 2.08272 -0.00597 -0.00578 -0.01354 -0.01933 2.06340 R4 3.38716 0.00577 0.05545 0.00017 0.05562 3.44277 R5 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R6 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R7 2.08272 -0.00597 -0.00578 -0.01354 -0.01933 2.06340 R8 3.38716 0.00577 0.05545 0.00017 0.05562 3.44277 R9 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R10 2.07256 -0.00267 0.00183 -0.00847 -0.00665 2.06591 R11 2.08272 -0.00597 -0.00578 -0.01354 -0.01933 2.06340 R12 3.38716 0.00577 0.05545 0.00017 0.05562 3.44277 A1 1.88880 0.00206 0.01230 0.00468 0.01555 1.90435 A2 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A3 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A4 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A5 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A6 1.99842 -0.00619 0.00493 -0.05158 -0.04715 1.95127 A7 1.88880 0.00206 0.01230 0.00468 0.01555 1.90435 A8 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A9 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A10 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A11 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A12 1.99842 -0.00619 0.00493 -0.05158 -0.04715 1.95127 A13 1.88880 0.00206 0.01230 0.00468 0.01555 1.90435 A14 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A15 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A16 1.90166 0.00432 0.01852 0.02013 0.03814 1.93980 A17 1.88528 -0.00210 -0.02621 0.00440 -0.02268 1.86260 A18 1.99842 -0.00619 0.00493 -0.05158 -0.04715 1.95127 A19 1.85208 -0.00185 -0.02502 -0.01727 -0.04691 1.80516 A20 1.85208 -0.00185 -0.02502 -0.01727 -0.04691 1.80516 A21 1.85208 -0.00185 -0.02502 -0.01727 -0.04691 1.80516 D1 1.13934 0.00175 0.03518 0.01214 0.04601 1.18536 D2 3.10453 -0.00195 -0.01927 -0.02230 -0.04110 3.06343 D3 -3.10453 0.00195 0.01927 0.02230 0.04110 -3.06343 D4 -1.13934 -0.00175 -0.03518 -0.01214 -0.04601 -1.18536 D5 -0.98260 0.00185 0.02722 0.01722 0.04356 -0.93904 D6 0.98260 -0.00185 -0.02722 -0.01722 -0.04356 0.93904 D7 3.10453 -0.00195 -0.01927 -0.02230 -0.04110 3.06343 D8 1.13934 0.00175 0.03518 0.01214 0.04601 1.18536 D9 -1.13934 -0.00175 -0.03518 -0.01214 -0.04601 -1.18536 D10 -3.10453 0.00195 0.01927 0.02230 0.04110 -3.06343 D11 0.98260 -0.00185 -0.02722 -0.01722 -0.04356 0.93904 D12 -0.98260 0.00185 0.02722 0.01722 0.04356 -0.93904 D13 1.13934 0.00175 0.03518 0.01214 0.04601 1.18536 D14 3.10453 -0.00195 -0.01927 -0.02230 -0.04110 3.06343 D15 -3.10453 0.00195 0.01927 0.02230 0.04110 -3.06343 D16 -1.13934 -0.00175 -0.03518 -0.01214 -0.04601 -1.18536 D17 -0.98260 0.00185 0.02722 0.01722 0.04356 -0.93904 D18 0.98260 -0.00185 -0.02722 -0.01722 -0.04356 0.93904 Item Value Threshold Converged? Maximum Force 0.006186 0.000450 NO RMS Force 0.003394 0.000300 NO Maximum Displacement 0.187888 0.001800 NO RMS Displacement 0.050786 0.001200 NO Predicted change in Energy=-2.510196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.651237 0.178627 2 1 0 0.890634 2.168864 -0.187420 3 1 0 -0.890634 2.168864 -0.187420 4 1 0 0.000000 1.590404 1.268833 5 6 0 1.430013 -0.825618 0.178627 6 1 0 1.432974 -1.855743 -0.187420 7 1 0 2.323608 -0.313120 -0.187420 8 1 0 1.377330 -0.795202 1.268833 9 6 0 -1.430013 -0.825618 0.178627 10 1 0 -2.323608 -0.313120 -0.187420 11 1 0 -1.432974 -1.855743 -0.187420 12 1 0 -1.377330 -0.795202 1.268833 13 16 0 0.000000 0.000000 -0.591118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093232 0.000000 3 H 1.093232 1.781268 0.000000 4 H 1.091902 1.802365 1.802365 0.000000 5 C 2.860026 3.064612 3.806090 3.011752 0.000000 6 H 3.806090 4.060985 4.647216 4.006248 1.093232 7 H 3.064612 2.865948 4.060985 3.338148 1.093232 8 H 3.011752 3.338148 4.006248 2.754660 1.091902 9 C 2.860026 3.806090 3.064612 3.011752 2.860026 10 H 3.064612 4.060985 2.865948 3.338148 3.806090 11 H 3.806090 4.647216 4.060985 4.006248 3.064612 12 H 3.011752 4.006248 3.338148 2.754660 3.011752 13 S 1.821837 2.379111 2.379111 2.447203 1.821837 6 7 8 9 10 6 H 0.000000 7 H 1.781268 0.000000 8 H 1.802365 1.802365 0.000000 9 C 3.064612 3.806090 3.011752 0.000000 10 H 4.060985 4.647216 4.006248 1.093232 0.000000 11 H 2.865948 4.060985 3.338148 1.093232 1.781268 12 H 3.338148 4.006248 2.754660 1.091902 1.802365 13 S 2.379111 2.379111 2.447203 1.821837 2.379111 11 12 13 11 H 0.000000 12 H 1.802365 0.000000 13 S 2.379111 2.447203 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.651237 -0.261432 2 1 0 -0.890634 2.168864 0.104615 3 1 0 0.890634 2.168864 0.104615 4 1 0 0.000000 1.590404 -1.351639 5 6 0 -1.430013 -0.825618 -0.261432 6 1 0 -1.432974 -1.855743 0.104615 7 1 0 -2.323608 -0.313120 0.104615 8 1 0 -1.377330 -0.795202 -1.351639 9 6 0 1.430013 -0.825618 -0.261432 10 1 0 2.323608 -0.313120 0.104615 11 1 0 1.432974 -1.855743 0.104615 12 1 0 1.377330 -0.795202 -1.351639 13 16 0 0.000000 0.000000 0.508313 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8980744 5.8980744 3.6346219 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7148120847 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.84D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) 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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683104703 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.001678820 -0.001564012 2 1 -0.000738421 -0.000172511 0.000770675 3 1 0.000738421 -0.000172511 0.000770675 4 1 0.000000000 -0.001330523 -0.000538021 5 6 0.001453901 -0.000839410 -0.001564012 6 1 0.000219811 0.000725747 0.000770675 7 1 -0.000518609 -0.000553236 0.000770675 8 1 -0.001152267 0.000665261 -0.000538021 9 6 -0.001453901 -0.000839410 -0.001564012 10 1 0.000518609 -0.000553236 0.000770675 11 1 -0.000219811 0.000725747 0.000770675 12 1 0.001152267 0.000665261 -0.000538021 13 16 0.000000000 0.000000000 0.001682048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682048 RMS 0.000903215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002509423 RMS 0.000848890 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 Update second derivatives using D2CorX and points 4 5 DE= -2.99D-03 DEPred=-2.51D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4270D+00 7.9769D-01 Trust test= 1.19D+00 RLast= 2.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04736 0.04736 0.04736 0.05246 0.09632 Eigenvalues --- 0.09632 0.09632 0.10116 0.10116 0.10200 Eigenvalues --- 0.14543 0.15695 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18021 0.32248 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.38415 0.87536 0.87536 RFO step: Lambda=-2.04217200D-04 EMin= 4.73556879D-02 Quartic linear search produced a step of 0.11856. Iteration 1 RMS(Cart)= 0.01644462 RMS(Int)= 0.00022197 Iteration 2 RMS(Cart)= 0.00019751 RMS(Int)= 0.00011905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011905 ClnCor: largest displacement from symmetrization is 7.34D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R2 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R3 2.06340 -0.00046 -0.00229 0.00014 -0.00216 2.06124 R4 3.44277 -0.00023 0.00659 -0.00210 0.00450 3.44727 R5 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R6 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R7 2.06340 -0.00046 -0.00229 0.00014 -0.00216 2.06124 R8 3.44277 -0.00023 0.00659 -0.00210 0.00450 3.44727 R9 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R10 2.06591 -0.00094 -0.00079 -0.00204 -0.00283 2.06308 R11 2.06340 -0.00046 -0.00229 0.00014 -0.00216 2.06124 R12 3.44277 -0.00023 0.00659 -0.00210 0.00450 3.44727 A1 1.90435 -0.00013 0.00184 0.00087 0.00263 1.90698 A2 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A3 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A4 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A5 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A6 1.95127 -0.00251 -0.00559 -0.01361 -0.01927 1.93200 A7 1.90435 -0.00013 0.00184 0.00087 0.00263 1.90698 A8 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A9 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A10 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A11 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A12 1.95127 -0.00251 -0.00559 -0.01361 -0.01927 1.93200 A13 1.90435 -0.00013 0.00184 0.00087 0.00263 1.90698 A14 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A15 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A16 1.93980 0.00030 0.00452 -0.00151 0.00294 1.94274 A17 1.86260 0.00106 -0.00269 0.00835 0.00559 1.86818 A18 1.95127 -0.00251 -0.00559 -0.01361 -0.01927 1.93200 A19 1.80516 -0.00036 -0.00556 -0.00246 -0.00843 1.79673 A20 1.80516 -0.00036 -0.00556 -0.00246 -0.00843 1.79673 A21 1.80516 -0.00036 -0.00556 -0.00246 -0.00843 1.79673 D1 1.18536 -0.00013 0.00546 -0.00243 0.00294 1.18830 D2 3.06343 -0.00075 -0.00487 -0.00669 -0.01149 3.05195 D3 -3.06343 0.00075 0.00487 0.00669 0.01149 -3.05195 D4 -1.18536 0.00013 -0.00546 0.00243 -0.00294 -1.18830 D5 -0.93904 0.00031 0.00516 0.00213 0.00721 -0.93183 D6 0.93904 -0.00031 -0.00516 -0.00213 -0.00721 0.93183 D7 3.06343 -0.00075 -0.00487 -0.00669 -0.01149 3.05195 D8 1.18536 -0.00013 0.00546 -0.00243 0.00294 1.18830 D9 -1.18536 0.00013 -0.00546 0.00243 -0.00294 -1.18830 D10 -3.06343 0.00075 0.00487 0.00669 0.01149 -3.05195 D11 0.93904 -0.00031 -0.00516 -0.00213 -0.00721 0.93183 D12 -0.93904 0.00031 0.00516 0.00213 0.00721 -0.93183 D13 1.18536 -0.00013 0.00546 -0.00243 0.00294 1.18830 D14 3.06343 -0.00075 -0.00487 -0.00669 -0.01149 3.05195 D15 -3.06343 0.00075 0.00487 0.00669 0.01149 -3.05195 D16 -1.18536 0.00013 -0.00546 0.00243 -0.00294 -1.18830 D17 -0.93904 0.00031 0.00516 0.00213 0.00721 -0.93183 D18 0.93904 -0.00031 -0.00516 -0.00213 -0.00721 0.93183 Item Value Threshold Converged? Maximum Force 0.002509 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.060472 0.001800 NO RMS Displacement 0.016506 0.001200 NO Predicted change in Energy=-1.367650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.647875 0.175268 2 1 0 0.890246 2.170623 -0.179818 3 1 0 -0.890246 2.170623 -0.179818 4 1 0 0.000000 1.558404 1.262353 5 6 0 1.427102 -0.823938 0.175268 6 1 0 1.434692 -1.856287 -0.179818 7 1 0 2.324938 -0.314336 -0.179818 8 1 0 1.349617 -0.779202 1.262353 9 6 0 -1.427102 -0.823938 0.175268 10 1 0 -2.324938 -0.314336 -0.179818 11 1 0 -1.434692 -1.856287 -0.179818 12 1 0 -1.349617 -0.779202 1.262353 13 16 0 0.000000 0.000000 -0.607212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091737 0.000000 3 H 1.091737 1.780492 0.000000 4 H 1.090761 1.802001 1.802001 0.000000 5 C 2.854204 3.062955 3.803102 2.982268 0.000000 6 H 3.803102 4.063549 4.649876 3.974709 1.091737 7 H 3.062955 2.869384 4.063549 3.315471 1.091737 8 H 2.982268 3.315471 3.974709 2.699234 1.090761 9 C 2.854204 3.803102 3.062955 2.982268 2.854204 10 H 3.062955 4.063549 2.869384 3.315471 3.803102 11 H 3.803102 4.649876 4.063549 3.974709 3.062955 12 H 2.982268 3.974709 3.315471 2.699234 2.982268 13 S 1.824217 2.384703 2.384703 2.433905 1.824217 6 7 8 9 10 6 H 0.000000 7 H 1.780492 0.000000 8 H 1.802001 1.802001 0.000000 9 C 3.062955 3.803102 2.982268 0.000000 10 H 4.063549 4.649876 3.974709 1.091737 0.000000 11 H 2.869384 4.063549 3.315471 1.091737 1.780492 12 H 3.315471 3.974709 2.699234 1.090761 1.802001 13 S 2.384703 2.384703 2.433905 1.824217 2.384703 11 12 13 11 H 0.000000 12 H 1.802001 0.000000 13 S 2.384703 2.433905 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.647875 -0.264859 2 1 0 -0.890246 2.170623 0.090227 3 1 0 0.890246 2.170623 0.090227 4 1 0 0.000000 1.558404 -1.351944 5 6 0 -1.427102 -0.823938 -0.264859 6 1 0 -1.434692 -1.856287 0.090227 7 1 0 -2.324938 -0.314336 0.090227 8 1 0 -1.349617 -0.779202 -1.351944 9 6 0 1.427102 -0.823938 -0.264859 10 1 0 2.324938 -0.314336 0.090227 11 1 0 1.434692 -1.856287 0.090227 12 1 0 1.349617 -0.779202 -1.351944 13 16 0 0.000000 0.000000 0.517620 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8968966 5.8968966 3.6520074 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.7799568105 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.79D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683265191 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000495274 -0.001234916 2 1 0.000051958 0.000011153 0.000397806 3 1 -0.000051958 0.000011153 0.000397806 4 1 0.000000000 -0.000014893 0.000318509 5 6 -0.000428920 0.000247637 -0.001234916 6 1 -0.000016320 -0.000050573 0.000397806 7 1 0.000035637 0.000039420 0.000397806 8 1 -0.000012898 0.000007447 0.000318509 9 6 0.000428920 0.000247637 -0.001234916 10 1 -0.000035637 0.000039420 0.000397806 11 1 0.000016320 -0.000050573 0.000397806 12 1 0.000012898 0.000007447 0.000318509 13 16 0.000000000 0.000000000 0.000362385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234916 RMS 0.000414905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492516 RMS 0.000252629 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-04 DEPred=-1.37D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 1.4270D+00 1.6060D-01 Trust test= 1.17D+00 RLast= 5.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04678 0.04736 0.04736 0.04736 0.09282 Eigenvalues --- 0.09721 0.09721 0.09721 0.10087 0.10087 Eigenvalues --- 0.15562 0.15562 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16339 Eigenvalues --- 0.17000 0.32452 0.37131 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39093 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.24494064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20736 -0.20736 Iteration 1 RMS(Cart)= 0.00547052 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R2 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R3 2.06124 0.00032 -0.00045 0.00112 0.00067 2.06191 R4 3.44727 -0.00049 0.00093 -0.00197 -0.00104 3.44623 R5 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R6 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R7 2.06124 0.00032 -0.00045 0.00112 0.00067 2.06191 R8 3.44727 -0.00049 0.00093 -0.00197 -0.00104 3.44623 R9 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R10 2.06308 -0.00008 -0.00059 0.00006 -0.00052 2.06256 R11 2.06124 0.00032 -0.00045 0.00112 0.00067 2.06191 R12 3.44727 -0.00049 0.00093 -0.00197 -0.00104 3.44623 A1 1.90698 0.00006 0.00054 0.00151 0.00203 1.90901 A2 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A3 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A4 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A5 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A6 1.93200 -0.00021 -0.00400 0.00047 -0.00353 1.92847 A7 1.90698 0.00006 0.00054 0.00151 0.00203 1.90901 A8 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A9 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A10 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A11 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A12 1.93200 -0.00021 -0.00400 0.00047 -0.00353 1.92847 A13 1.90698 0.00006 0.00054 0.00151 0.00203 1.90901 A14 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A15 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A16 1.94274 -0.00024 0.00061 -0.00251 -0.00190 1.94085 A17 1.86818 0.00034 0.00116 0.00169 0.00284 1.87102 A18 1.93200 -0.00021 -0.00400 0.00047 -0.00353 1.92847 A19 1.79673 -0.00018 -0.00175 -0.00152 -0.00330 1.79343 A20 1.79673 -0.00018 -0.00175 -0.00152 -0.00330 1.79343 A21 1.79673 -0.00018 -0.00175 -0.00152 -0.00330 1.79343 D1 1.18830 -0.00005 0.00061 -0.00043 0.00016 1.18846 D2 3.05195 -0.00035 -0.00238 -0.00301 -0.00539 3.04656 D3 -3.05195 0.00035 0.00238 0.00301 0.00539 -3.04656 D4 -1.18830 0.00005 -0.00061 0.00043 -0.00016 -1.18846 D5 -0.93183 0.00015 0.00150 0.00129 0.00278 -0.92905 D6 0.93183 -0.00015 -0.00150 -0.00129 -0.00278 0.92905 D7 3.05195 -0.00035 -0.00238 -0.00301 -0.00539 3.04656 D8 1.18830 -0.00005 0.00061 -0.00043 0.00016 1.18846 D9 -1.18830 0.00005 -0.00061 0.00043 -0.00016 -1.18846 D10 -3.05195 0.00035 0.00238 0.00301 0.00539 -3.04656 D11 0.93183 -0.00015 -0.00150 -0.00129 -0.00278 0.92905 D12 -0.93183 0.00015 0.00150 0.00129 0.00278 -0.92905 D13 1.18830 -0.00005 0.00061 -0.00043 0.00016 1.18846 D14 3.05195 -0.00035 -0.00238 -0.00301 -0.00539 3.04656 D15 -3.05195 0.00035 0.00238 0.00301 0.00539 -3.04656 D16 -1.18830 0.00005 -0.00061 0.00043 -0.00016 -1.18846 D17 -0.93183 0.00015 0.00150 0.00129 0.00278 -0.92905 D18 0.93183 -0.00015 -0.00150 -0.00129 -0.00278 0.92905 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.018010 0.001800 NO RMS Displacement 0.005482 0.001200 NO Predicted change in Energy=-1.457081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.645212 0.173188 2 1 0 0.890662 2.170268 -0.176557 3 1 0 -0.890662 2.170268 -0.176557 4 1 0 0.000000 1.548873 1.260042 5 6 0 1.424795 -0.822606 0.173188 6 1 0 1.434176 -1.856470 -0.176557 7 1 0 2.324838 -0.313798 -0.176557 8 1 0 1.341364 -0.774437 1.260042 9 6 0 -1.424795 -0.822606 0.173188 10 1 0 -2.324838 -0.313798 -0.176557 11 1 0 -1.434176 -1.856470 -0.176557 12 1 0 -1.341364 -0.774437 1.260042 13 16 0 0.000000 0.000000 -0.613604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091459 0.000000 3 H 1.091459 1.781323 0.000000 4 H 1.091115 1.800896 1.800896 0.000000 5 C 2.849591 3.060215 3.800126 2.972408 0.000000 6 H 3.800126 4.063253 4.649676 3.964472 1.091459 7 H 3.060215 2.868352 4.063253 3.307300 1.091459 8 H 2.972408 3.307300 3.964472 2.682727 1.091115 9 C 2.849591 3.800126 3.060215 2.972408 2.849591 10 H 3.060215 4.063253 2.868352 3.307300 3.800126 11 H 3.800126 4.649676 4.063253 3.964472 3.060215 12 H 2.972408 3.964472 3.307300 2.682727 2.972408 13 S 1.823668 2.386284 2.386284 2.430958 1.823668 6 7 8 9 10 6 H 0.000000 7 H 1.781323 0.000000 8 H 1.800896 1.800896 0.000000 9 C 3.060215 3.800126 2.972408 0.000000 10 H 4.063253 4.649676 3.964472 1.091459 0.000000 11 H 2.868352 4.063253 3.307300 1.091459 1.781323 12 H 3.307300 3.964472 2.682727 1.091115 1.800896 13 S 2.386284 2.386284 2.430958 1.823668 2.386284 11 12 13 11 H 0.000000 12 H 1.800896 0.000000 13 S 2.386284 2.430958 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.645212 -0.265734 2 1 0 -0.890662 2.170268 0.084011 3 1 0 0.890662 2.170268 0.084011 4 1 0 0.000000 1.548873 -1.352588 5 6 0 -1.424795 -0.822606 -0.265734 6 1 0 -1.434176 -1.856470 0.084011 7 1 0 -2.324838 -0.313798 0.084011 8 1 0 -1.341364 -0.774437 -1.352588 9 6 0 1.424795 -0.822606 -0.265734 10 1 0 2.324838 -0.313798 0.084011 11 1 0 1.434176 -1.856470 0.084011 12 1 0 1.341364 -0.774437 -1.352588 13 16 0 0.000000 0.000000 0.521057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9023374 5.9023374 3.6628628 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8773293948 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.75D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683283547 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000456906 -0.000427014 2 1 0.000120332 0.000034788 0.000115564 3 1 -0.000120332 0.000034788 0.000115564 4 1 0.000000000 0.000109129 0.000166215 5 6 -0.000395692 0.000228453 -0.000427014 6 1 -0.000030039 -0.000121604 0.000115564 7 1 0.000090293 0.000086817 0.000115564 8 1 0.000094508 -0.000054564 0.000166215 9 6 0.000395692 0.000228453 -0.000427014 10 1 -0.000090293 0.000086817 0.000115564 11 1 0.000030039 -0.000121604 0.000115564 12 1 -0.000094508 -0.000054564 0.000166215 13 16 0.000000000 0.000000000 0.000089009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456906 RMS 0.000194417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263779 RMS 0.000109080 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.84D-05 DEPred=-1.46D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4270D+00 5.8433D-02 Trust test= 1.26D+00 RLast= 1.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04465 0.04736 0.04736 0.04736 0.07869 Eigenvalues --- 0.09735 0.09735 0.09735 0.10066 0.10066 Eigenvalues --- 0.14449 0.15511 0.15511 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18761 0.31278 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37783 Eigenvalues --- 0.38907 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.64523097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67720 -0.83163 0.15443 Iteration 1 RMS(Cart)= 0.00140682 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 ClnCor: largest displacement from symmetrization is 3.85D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R2 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R3 2.06191 0.00016 0.00079 -0.00018 0.00060 2.06251 R4 3.44623 -0.00026 -0.00140 -0.00025 -0.00164 3.44459 R5 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R6 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R7 2.06191 0.00016 0.00079 -0.00018 0.00060 2.06251 R8 3.44623 -0.00026 -0.00140 -0.00025 -0.00164 3.44459 R9 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R10 2.06256 0.00008 0.00008 0.00014 0.00023 2.06279 R11 2.06191 0.00016 0.00079 -0.00018 0.00060 2.06251 R12 3.44623 -0.00026 -0.00140 -0.00025 -0.00164 3.44459 A1 1.90901 0.00004 0.00097 0.00002 0.00099 1.91000 A2 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A3 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A4 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A5 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A6 1.92847 0.00012 0.00059 -0.00007 0.00052 1.92899 A7 1.90901 0.00004 0.00097 0.00002 0.00099 1.91000 A8 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A9 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A10 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A11 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A12 1.92847 0.00012 0.00059 -0.00007 0.00052 1.92899 A13 1.90901 0.00004 0.00097 0.00002 0.00099 1.91000 A14 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A15 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A16 1.94085 -0.00014 -0.00174 -0.00001 -0.00174 1.93910 A17 1.87102 0.00007 0.00106 0.00004 0.00110 1.87212 A18 1.92847 0.00012 0.00059 -0.00007 0.00052 1.92899 A19 1.79343 -0.00005 -0.00093 0.00006 -0.00086 1.79257 A20 1.79343 -0.00005 -0.00093 0.00006 -0.00086 1.79257 A21 1.79343 -0.00005 -0.00093 0.00006 -0.00086 1.79257 D1 1.18846 -0.00001 -0.00034 -0.00008 -0.00042 1.18804 D2 3.04656 -0.00011 -0.00188 0.00002 -0.00185 3.04470 D3 -3.04656 0.00011 0.00188 -0.00002 0.00185 -3.04470 D4 -1.18846 0.00001 0.00034 0.00008 0.00042 -1.18804 D5 -0.92905 0.00005 0.00077 -0.00005 0.00072 -0.92833 D6 0.92905 -0.00005 -0.00077 0.00005 -0.00072 0.92833 D7 3.04656 -0.00011 -0.00188 0.00002 -0.00185 3.04470 D8 1.18846 -0.00001 -0.00034 -0.00008 -0.00042 1.18804 D9 -1.18846 0.00001 0.00034 0.00008 0.00042 -1.18804 D10 -3.04656 0.00011 0.00188 -0.00002 0.00185 -3.04470 D11 0.92905 -0.00005 -0.00077 0.00005 -0.00072 0.92833 D12 -0.92905 0.00005 0.00077 -0.00005 0.00072 -0.92833 D13 1.18846 -0.00001 -0.00034 -0.00008 -0.00042 1.18804 D14 3.04656 -0.00011 -0.00188 0.00002 -0.00185 3.04470 D15 -3.04656 0.00011 0.00188 -0.00002 0.00185 -3.04470 D16 -1.18846 0.00001 0.00034 0.00008 0.00042 -1.18804 D17 -0.92905 0.00005 0.00077 -0.00005 0.00072 -0.92833 D18 0.92905 -0.00005 -0.00077 0.00005 -0.00072 0.92833 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003200 0.001800 NO RMS Displacement 0.001408 0.001200 NO Predicted change in Energy=-2.389347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643863 0.172299 2 1 0 0.891071 2.169740 -0.175536 3 1 0 -0.891071 2.169740 -0.175536 4 1 0 0.000000 1.547279 1.259452 5 6 0 1.423627 -0.821931 0.172299 6 1 0 1.433515 -1.856561 -0.175536 7 1 0 2.324586 -0.313180 -0.175536 8 1 0 1.339983 -0.773639 1.259452 9 6 0 -1.423627 -0.821931 0.172299 10 1 0 -2.324586 -0.313180 -0.175536 11 1 0 -1.433515 -1.856561 -0.175536 12 1 0 -1.339983 -0.773639 1.259452 13 16 0 0.000000 0.000000 -0.615297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782143 0.000000 4 H 1.091435 1.800182 1.800182 0.000000 5 C 2.847254 3.058546 3.798541 2.970147 0.000000 6 H 3.798541 4.062677 4.649172 3.962357 1.091579 7 H 3.058546 2.867029 4.062677 3.305177 1.091579 8 H 2.970147 3.305177 3.962357 2.679965 1.091435 9 C 2.847254 3.798541 3.058546 2.970147 2.847254 10 H 3.058546 4.062677 2.867029 3.305177 3.798541 11 H 3.798541 4.649172 4.062677 3.962357 3.058546 12 H 2.970147 3.962357 3.305177 2.679965 2.970147 13 S 1.822798 2.386456 2.386456 2.430793 1.822798 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800182 1.800182 0.000000 9 C 3.058546 3.798541 2.970147 0.000000 10 H 4.062677 4.649172 3.962357 1.091579 0.000000 11 H 2.867029 4.062677 3.305177 1.091579 1.782143 12 H 3.305177 3.962357 2.679965 1.091435 1.800182 13 S 2.386456 2.386456 2.430793 1.822798 2.386456 11 12 13 11 H 0.000000 12 H 1.800182 0.000000 13 S 2.386456 2.430793 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643863 -0.265746 2 1 0 -0.891071 2.169740 0.082089 3 1 0 0.891071 2.169740 0.082089 4 1 0 0.000000 1.547279 -1.352899 5 6 0 -1.423627 -0.821931 -0.265746 6 1 0 -1.433515 -1.856561 0.082089 7 1 0 -2.324586 -0.313180 0.082089 8 1 0 -1.339983 -0.773639 -1.352899 9 6 0 1.423627 -0.821931 -0.265746 10 1 0 2.324586 -0.313180 0.082089 11 1 0 1.433515 -1.856561 0.082089 12 1 0 1.339983 -0.773639 -1.352899 13 16 0 0.000000 0.000000 0.521850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068847 5.9068847 3.6677571 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9410803796 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "chk.chk" 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683286348 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000023110 0.000012370 2 1 0.000000360 -0.000000281 -0.000004948 3 1 -0.000000360 -0.000000281 -0.000004948 4 1 0.000000000 -0.000005831 -0.000007493 5 6 -0.000020014 0.000011555 0.000012370 6 1 -0.000000423 -0.000000172 -0.000004948 7 1 -0.000000063 0.000000452 -0.000004948 8 1 -0.000005050 0.000002915 -0.000007493 9 6 0.000020014 0.000011555 0.000012370 10 1 0.000000063 0.000000452 -0.000004948 11 1 0.000000423 -0.000000172 -0.000004948 12 1 0.000005050 0.000002915 -0.000007493 13 16 0.000000000 0.000000000 0.000015059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023110 RMS 0.000008331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028775 RMS 0.000008288 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.80D-06 DEPred=-2.39D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-03 DXNew= 1.4270D+00 2.4311D-02 Trust test= 1.17D+00 RLast= 8.10D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.04549 0.04736 0.04736 0.04736 0.07918 Eigenvalues --- 0.09732 0.09732 0.09732 0.10055 0.10055 Eigenvalues --- 0.13569 0.15498 0.15498 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17852 0.30274 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37280 Eigenvalues --- 0.38788 0.87536 0.87536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10458 -0.16361 0.07623 -0.01720 Iteration 1 RMS(Cart)= 0.00013530 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 3.31D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R2 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R3 2.06251 -0.00001 -0.00001 0.00000 -0.00001 2.06250 R4 3.44459 -0.00003 -0.00003 -0.00005 -0.00008 3.44451 R5 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R7 2.06251 -0.00001 -0.00001 0.00000 -0.00001 2.06250 R8 3.44459 -0.00003 -0.00003 -0.00005 -0.00008 3.44451 R9 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R10 2.06279 0.00000 0.00001 0.00000 0.00000 2.06279 R11 2.06251 -0.00001 -0.00001 0.00000 -0.00001 2.06250 R12 3.44459 -0.00003 -0.00003 -0.00005 -0.00008 3.44451 A1 1.91000 0.00000 0.00003 -0.00002 0.00001 1.91001 A2 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A3 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A4 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A5 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A6 1.92899 -0.00001 -0.00007 0.00000 -0.00007 1.92892 A7 1.91000 0.00000 0.00003 -0.00002 0.00001 1.91001 A8 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A9 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A10 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A11 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A12 1.92899 -0.00001 -0.00007 0.00000 -0.00007 1.92892 A13 1.91000 0.00000 0.00003 -0.00002 0.00001 1.91001 A14 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A15 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A16 1.93910 0.00001 -0.00002 0.00004 0.00002 1.93912 A17 1.87212 0.00000 0.00004 -0.00003 0.00001 1.87213 A18 1.92899 -0.00001 -0.00007 0.00000 -0.00007 1.92892 A19 1.79257 -0.00001 -0.00004 -0.00005 -0.00009 1.79248 A20 1.79257 -0.00001 -0.00004 -0.00005 -0.00009 1.79248 A21 1.79257 -0.00001 -0.00004 -0.00005 -0.00009 1.79248 D1 1.18804 0.00001 0.00000 0.00007 0.00006 1.18811 D2 3.04470 0.00000 -0.00007 -0.00001 -0.00008 3.04462 D3 -3.04470 0.00000 0.00007 0.00001 0.00008 -3.04462 D4 -1.18804 -0.00001 0.00000 -0.00007 -0.00006 -1.18811 D5 -0.92833 0.00000 0.00004 0.00004 0.00007 -0.92826 D6 0.92833 0.00000 -0.00004 -0.00004 -0.00007 0.92826 D7 3.04470 0.00000 -0.00007 -0.00001 -0.00008 3.04462 D8 1.18804 0.00001 0.00000 0.00007 0.00006 1.18811 D9 -1.18804 -0.00001 0.00000 -0.00007 -0.00006 -1.18811 D10 -3.04470 0.00000 0.00007 0.00001 0.00008 -3.04462 D11 0.92833 0.00000 -0.00004 -0.00004 -0.00007 0.92826 D12 -0.92833 0.00000 0.00004 0.00004 0.00007 -0.92826 D13 1.18804 0.00001 0.00000 0.00007 0.00006 1.18811 D14 3.04470 0.00000 -0.00007 -0.00001 -0.00008 3.04462 D15 -3.04470 0.00000 0.00007 0.00001 0.00008 -3.04462 D16 -1.18804 -0.00001 0.00000 -0.00007 -0.00006 -1.18811 D17 -0.92833 0.00000 0.00004 0.00004 0.00007 -0.92826 D18 0.92833 0.00000 -0.00004 -0.00004 -0.00007 0.92826 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-7.369019D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8228 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8228 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8228 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.435 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1024 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2645 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1024 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2645 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5228 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.435 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.1024 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2645 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.1024 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2645 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5228 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.435 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.1024 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2645 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.1024 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2645 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5228 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7066 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7066 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7066 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0699 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4485 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4485 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0699 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.1893 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.1893 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4485 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0699 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0699 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4485 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.1893 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.1893 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0699 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4485 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4485 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0699 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.1893 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.1893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643863 0.172299 2 1 0 0.891071 2.169740 -0.175536 3 1 0 -0.891071 2.169740 -0.175536 4 1 0 0.000000 1.547279 1.259452 5 6 0 1.423627 -0.821931 0.172299 6 1 0 1.433515 -1.856561 -0.175536 7 1 0 2.324586 -0.313180 -0.175536 8 1 0 1.339983 -0.773639 1.259452 9 6 0 -1.423627 -0.821931 0.172299 10 1 0 -2.324586 -0.313180 -0.175536 11 1 0 -1.433515 -1.856561 -0.175536 12 1 0 -1.339983 -0.773639 1.259452 13 16 0 0.000000 0.000000 -0.615297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782143 0.000000 4 H 1.091435 1.800182 1.800182 0.000000 5 C 2.847254 3.058546 3.798541 2.970147 0.000000 6 H 3.798541 4.062677 4.649172 3.962357 1.091579 7 H 3.058546 2.867029 4.062677 3.305177 1.091579 8 H 2.970147 3.305177 3.962357 2.679965 1.091435 9 C 2.847254 3.798541 3.058546 2.970147 2.847254 10 H 3.058546 4.062677 2.867029 3.305177 3.798541 11 H 3.798541 4.649172 4.062677 3.962357 3.058546 12 H 2.970147 3.962357 3.305177 2.679965 2.970147 13 S 1.822798 2.386456 2.386456 2.430793 1.822798 6 7 8 9 10 6 H 0.000000 7 H 1.782143 0.000000 8 H 1.800182 1.800182 0.000000 9 C 3.058546 3.798541 2.970147 0.000000 10 H 4.062677 4.649172 3.962357 1.091579 0.000000 11 H 2.867029 4.062677 3.305177 1.091579 1.782143 12 H 3.305177 3.962357 2.679965 1.091435 1.800182 13 S 2.386456 2.386456 2.430793 1.822798 2.386456 11 12 13 11 H 0.000000 12 H 1.800182 0.000000 13 S 2.386456 2.430793 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643863 -0.265746 2 1 0 -0.891071 2.169740 0.082089 3 1 0 0.891071 2.169740 0.082089 4 1 0 0.000000 1.547279 -1.352899 5 6 0 -1.423627 -0.821931 -0.265746 6 1 0 -1.433515 -1.856561 0.082089 7 1 0 -2.324586 -0.313180 0.082089 8 1 0 -1.339983 -0.773639 -1.352899 9 6 0 1.423627 -0.821931 -0.265746 10 1 0 2.324586 -0.313180 0.082089 11 1 0 1.433515 -1.856561 0.082089 12 1 0 1.339983 -0.773639 -1.352899 13 16 0 0.000000 0.000000 0.521850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9068847 5.9068847 3.6677571 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16709 -10.41829 -10.41829 -10.41828 -8.22562 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18211 -1.06906 -0.92089 Alpha occ. eigenvalues -- -0.92089 -0.81211 -0.66859 -0.66212 -0.66212 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60268 -0.58060 -0.58060 Alpha occ. eigenvalues -- -0.51521 Alpha virt. eigenvalues -- -0.17635 -0.17635 -0.13432 -0.09928 -0.05807 Alpha virt. eigenvalues -- -0.05807 -0.05763 -0.02775 -0.02775 -0.00489 Alpha virt. eigenvalues -- -0.00489 0.01359 0.16081 0.17612 0.17612 Alpha virt. eigenvalues -- 0.23368 0.23368 0.25296 0.37268 0.39638 Alpha virt. eigenvalues -- 0.39638 0.45550 0.48800 0.48800 0.56390 Alpha virt. eigenvalues -- 0.58627 0.59297 0.59297 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65517 0.66930 0.71075 0.71075 0.71737 Alpha virt. eigenvalues -- 0.71737 0.71831 0.80386 0.80386 1.09243 Alpha virt. eigenvalues -- 1.10821 1.10821 1.21622 1.24100 1.24100 Alpha virt. eigenvalues -- 1.31717 1.31717 1.39893 1.74929 1.81882 Alpha virt. eigenvalues -- 1.81882 1.82570 1.82570 1.84399 1.84399 Alpha virt. eigenvalues -- 1.87302 1.87302 1.89725 1.91307 1.91307 Alpha virt. eigenvalues -- 2.15010 2.15010 2.15235 2.15334 2.16386 Alpha virt. eigenvalues -- 2.16386 2.38462 2.42210 2.42210 2.59521 Alpha virt. eigenvalues -- 2.59521 2.62133 2.63294 2.63886 2.63886 Alpha virt. eigenvalues -- 2.93727 2.99011 2.99011 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21837 3.22619 3.22619 3.70237 Alpha virt. eigenvalues -- 4.20643 4.23998 4.23998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162900 0.381888 0.381888 0.376173 -0.030128 0.002099 2 H 0.381888 0.462063 -0.014797 -0.018444 -0.000573 0.000001 3 H 0.381888 -0.014797 0.462063 -0.018444 0.002099 -0.000053 4 H 0.376173 -0.018444 -0.018444 0.492321 -0.004109 0.000005 5 C -0.030128 -0.000573 0.002099 -0.004109 5.162900 0.381888 6 H 0.002099 0.000001 -0.000053 0.000005 0.381888 0.462063 7 H -0.000573 0.001493 0.000001 -0.000283 0.381888 -0.014797 8 H -0.004109 -0.000283 0.000005 0.004042 0.376173 -0.018444 9 C -0.030128 0.002099 -0.000573 -0.004109 -0.030128 -0.000573 10 H -0.000573 0.000001 0.001493 -0.000283 0.002099 0.000001 11 H 0.002099 -0.000053 0.000001 0.000005 -0.000573 0.001493 12 H -0.004109 0.000005 -0.000283 0.004042 -0.004109 -0.000283 13 S 0.250602 -0.030576 -0.030576 -0.032265 0.250602 -0.030576 7 8 9 10 11 12 1 C -0.000573 -0.004109 -0.030128 -0.000573 0.002099 -0.004109 2 H 0.001493 -0.000283 0.002099 0.000001 -0.000053 0.000005 3 H 0.000001 0.000005 -0.000573 0.001493 0.000001 -0.000283 4 H -0.000283 0.004042 -0.004109 -0.000283 0.000005 0.004042 5 C 0.381888 0.376173 -0.030128 0.002099 -0.000573 -0.004109 6 H -0.014797 -0.018444 -0.000573 0.000001 0.001493 -0.000283 7 H 0.462063 -0.018444 0.002099 -0.000053 0.000001 0.000005 8 H -0.018444 0.492321 -0.004109 0.000005 -0.000283 0.004042 9 C 0.002099 -0.004109 5.162900 0.381888 0.381888 0.376173 10 H -0.000053 0.000005 0.381888 0.462063 -0.014797 -0.018444 11 H 0.000001 -0.000283 0.381888 -0.014797 0.462063 -0.018444 12 H 0.000005 0.004042 0.376173 -0.018444 -0.018444 0.492321 13 S -0.030576 -0.032265 0.250602 -0.030576 -0.030576 -0.032265 13 1 C 0.250602 2 H -0.030576 3 H -0.030576 4 H -0.032265 5 C 0.250602 6 H -0.030576 7 H -0.030576 8 H -0.032265 9 C 0.250602 10 H -0.030576 11 H -0.030576 12 H -0.032265 13 S 14.971453 Mulliken charges: 1 1 C -0.488028 2 H 0.217175 3 H 0.217175 4 H 0.201347 5 C -0.488028 6 H 0.217175 7 H 0.217175 8 H 0.201347 9 C -0.488028 10 H 0.217175 11 H 0.217175 12 H 0.201347 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147670 5 C 0.147670 9 C 0.147670 13 S 0.556989 Electronic spatial extent (au): = 413.9036 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9649 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8933 YY= -22.8933 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5812 YY= 2.5812 ZZ= -5.1624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0044 ZZZ= -5.4569 XYY= 0.0000 XXY= -3.0044 XXZ= 0.7856 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7856 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1360 YYYY= -194.1360 ZZZZ= -76.4572 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5759 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7120 XXZZ= -50.5318 YYZZ= -50.5318 XXYZ= 2.5759 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859410803796D+02 E-N=-1.583505819733D+03 KE= 5.151290949349D+02 Symmetry A' KE= 4.359994663857D+02 Symmetry A" KE= 7.912962854923D+01 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\SMe3 Optimisatio n\\1,1\C,0.,1.6438627301,0.1722992912\H,0.8910713246,2.169740298,-0.17 55358206\H,-0.8910713246,2.169740298,-0.1755358206\H,0.,1.5472786322,1 .2594520299\C,1.4236268844,-0.8219313647,0.1722992912\H,1.4335145552,- 1.8565605523,-0.1755358206\H,2.3245858797,-0.313179745,-0.1755358206\H ,1.339982602,-0.7736393157,1.2594520299\C,-1.4236268844,-0.8219313647, 0.1722992912\H,-2.3245858797,-0.313179745,-0.1755358206\H,-1.433514555 2,-1.8565605523,-0.1755358206\H,-1.339982602,-0.7736393157,1.259452029 9\S,0.,0.0000000002,-0.6152970388\\Version=ES64L-G09RevD.01\State=1-A1 \HF=-517.6832863\RMSD=6.060e-09\RMSF=8.331e-06\Dipole=0.,0.,0.3796266\ Quadrupole=1.9190406,1.9190406,-3.8380812,0.,0.,0.\PG=C03V [C3(S1),3SG V(C1H1),X(H6)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 11:49:33 2014.