Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102659/Gau-10036.inp" -scrdir="/home/scan-user-1/run/102659/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10037. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8309622.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- SCH34 6-31G Optimisation 2 -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -1.16319 -0.88542 0. C -0.56985 -0.04632 1.45336 H -0.92809 0.96193 1.45433 H -0.92494 -0.55184 2.32701 H 0.50015 -0.04466 1.4524 C -0.56723 -2.56268 -0.00163 H -0.9223 -3.06821 0.87202 H -0.9239 -3.06708 -0.87528 H 0.50277 -2.561 -0.00261 C -0.57251 -0.04445 -1.45336 H -0.92902 -0.54896 -2.32701 H -0.93092 0.96374 -1.45248 H 0.49749 -0.0426 -1.45424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9989 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0011 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9989 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9989 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9989 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0011 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 59.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9999 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0001 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 179.9999 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -60.0001 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 59.9999 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 179.9889 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -60.0111 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 59.9889 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 59.9889 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 179.9889 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -60.0111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.163194 -0.885417 0.000000 2 6 0 -0.569851 -0.046324 1.453364 3 1 0 -0.928086 0.961925 1.454333 4 1 0 -0.924941 -0.551840 2.327014 5 1 0 0.500147 -0.044660 1.452396 6 6 0 -0.567226 -2.562682 -0.001628 7 1 0 -0.922300 -3.068208 0.872023 8 1 0 -0.923900 -3.067081 -0.875279 9 1 0 0.502772 -2.561001 -0.002607 10 6 0 -0.572509 -0.044448 -1.453362 11 1 0 -0.929022 -0.548959 -2.327014 12 1 0 -0.930920 0.963740 -1.452481 13 1 0 0.497489 -0.042597 -1.454242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906727 3.830522 3.097421 3.097404 7 H 2.362844 3.097411 4.071988 2.906735 3.391465 8 H 2.362844 3.830522 4.654030 4.071991 4.071979 9 H 2.362844 3.097413 4.071982 3.391493 2.906719 10 C 1.780000 2.906728 3.097404 3.830522 3.097423 11 H 2.362844 3.830522 4.072021 4.654030 4.071951 12 H 2.362844 3.097505 2.906816 4.072052 3.391627 13 H 2.362844 3.097322 3.391333 4.071920 2.906641 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.830522 3.097413 3.097412 0.000000 11 H 3.097320 4.071915 2.906630 3.391344 1.070000 12 H 3.830522 4.654030 4.071943 4.072027 1.070000 13 H 3.097504 4.072055 3.391614 2.906825 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.397442 -0.000001 -0.000363 2 6 0 -0.194565 -0.838159 1.454085 3 1 0 0.162085 -1.846970 1.454402 4 1 0 0.162916 -0.333202 2.327083 5 1 0 -1.264564 -0.838140 1.455073 6 6 0 -0.195890 1.678200 -0.000907 7 1 0 0.161574 2.183167 0.872093 8 1 0 0.159981 2.182037 -0.875209 9 1 0 -1.265889 1.678202 0.000069 10 6 0 -0.197220 -0.840040 -1.452641 11 1 0 0.158489 -0.336089 -2.326944 12 1 0 0.159605 -1.848789 -1.452412 13 1 0 -1.267220 -0.840207 -1.451566 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 188.1663187854 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=18962804. 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) = -517.671464368 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67244 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15017 -0.15017 -0.14215 -0.10110 -0.05647 Alpha virt. eigenvalues -- -0.05647 -0.04368 -0.02201 -0.02201 -0.00351 Alpha virt. eigenvalues -- -0.00350 0.01680 0.16892 0.17857 0.17857 Alpha virt. eigenvalues -- 0.22423 0.23152 0.23152 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48402 0.48403 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60126 0.66350 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70934 0.70935 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08236 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33571 1.43266 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86617 1.86617 1.86868 Alpha virt. eigenvalues -- 1.90949 1.90949 1.94004 1.94025 1.94025 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18278 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24711 3.26170 3.26171 3.26331 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959834 0.261882 -0.028458 -0.028457 -0.038585 0.261881 2 C 0.261882 5.142911 0.386607 0.386608 0.376295 -0.028370 3 H -0.028458 0.386607 0.450688 -0.013465 -0.020657 0.001972 4 H -0.028457 0.386608 -0.013465 0.450687 -0.020657 -0.000477 5 H -0.038585 0.376295 -0.020657 -0.020657 0.504021 -0.003578 6 C 0.261881 -0.028370 0.001972 -0.000477 -0.003578 5.142914 7 H -0.028458 -0.000477 0.000019 0.001398 -0.000382 0.386608 8 H -0.028457 0.001972 -0.000041 0.000019 -0.000046 0.386607 9 H -0.038586 -0.003578 -0.000046 -0.000382 0.003426 0.376295 10 C 0.261883 -0.028369 -0.000477 0.001972 -0.003578 -0.028370 11 H -0.028456 0.001972 0.000019 -0.000041 -0.000046 -0.000478 12 H -0.028459 -0.000477 0.001398 0.000019 -0.000382 0.001972 13 H -0.038586 -0.003579 -0.000382 -0.000046 0.003426 -0.003577 7 8 9 10 11 12 1 S -0.028458 -0.028457 -0.038586 0.261883 -0.028456 -0.028459 2 C -0.000477 0.001972 -0.003578 -0.028369 0.001972 -0.000477 3 H 0.000019 -0.000041 -0.000046 -0.000477 0.000019 0.001398 4 H 0.001398 0.000019 -0.000382 0.001972 -0.000041 0.000019 5 H -0.000382 -0.000046 0.003426 -0.003578 -0.000046 -0.000382 6 C 0.386608 0.386607 0.376295 -0.028370 -0.000478 0.001972 7 H 0.450687 -0.013465 -0.020657 0.001972 0.000019 -0.000041 8 H -0.013465 0.450687 -0.020657 -0.000478 0.001399 0.000019 9 H -0.020657 -0.020657 0.504021 -0.003578 -0.000382 -0.000046 10 C 0.001972 -0.000478 -0.003578 5.142910 0.386606 0.386609 11 H 0.000019 0.001399 -0.000382 0.386606 0.450689 -0.013465 12 H -0.000041 0.000019 -0.000046 0.386609 -0.013465 0.450686 13 H -0.000046 -0.000382 0.003425 0.376295 -0.020655 -0.020658 13 1 S -0.038586 2 C -0.003579 3 H -0.000382 4 H -0.000046 5 H 0.003426 6 C -0.003577 7 H -0.000046 8 H -0.000382 9 H 0.003425 10 C 0.376295 11 H -0.020655 12 H -0.020658 13 H 0.504022 Mulliken charges: 1 1 S 0.541020 2 C -0.493397 3 H 0.222823 4 H 0.222824 5 H 0.200744 6 C -0.493398 7 H 0.222823 8 H 0.222823 9 H 0.200745 10 C -0.493397 11 H 0.222821 12 H 0.222826 13 H 0.200744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541020 2 C 0.152994 6 C 0.152992 10 C 0.152993 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0387 Y= 0.0000 Z= 0.0009 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3564 YY= -21.8652 ZZ= -21.8651 XY= 0.0000 XZ= 0.0087 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3275 YY= 3.1637 ZZ= 3.1638 XY= 0.0000 XZ= 0.0087 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5094 YYY= 4.0311 ZZZ= 0.0050 XYY= 0.9966 XXY= -0.0003 XXZ= 0.0071 XZZ= 0.9962 YZZ= -4.0308 YYZ= -0.0089 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6327 YYYY= -194.6718 ZZZZ= -194.6702 XXXY= 0.0002 XXXZ= -0.0746 YYYX= -2.3580 YYYZ= 0.0023 ZZZX= -0.0470 ZZZY= -0.0071 XXYY= -49.0146 XXZZ= -49.0158 YYZZ= -64.8896 XXYZ= 0.0047 YYXZ= -0.0104 ZZXY= 2.3570 N-N= 1.881663187854D+02 E-N=-1.588157575756D+03 KE= 5.154979433192D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.057555247 -0.000092988 0.000051971 2 6 0.019307680 -0.002616106 -0.004605384 3 1 -0.008571790 0.013264637 -0.003279071 4 1 -0.008524385 -0.009510627 0.009851672 5 1 0.016974706 0.001767864 0.003002816 6 6 0.019293561 0.005325866 -0.000014069 7 1 -0.008529969 -0.003804005 0.013151443 8 1 -0.008554158 -0.003787040 -0.013140571 9 1 0.016981931 -0.003460677 -0.000017783 10 6 0.019316626 -0.002619603 0.004567974 11 1 -0.008539735 -0.009499879 -0.009848808 12 1 -0.008568460 0.013258922 0.003310520 13 1 0.016969241 0.001773636 -0.003030710 ------------------------------------------------------------------- Cartesian Forces: Max 0.057555247 RMS 0.013375197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016976996 RMS 0.008530291 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 --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91328946D-02 EMin= 6.34863045D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04505651 RMS(Int)= 0.00473304 Iteration 2 RMS(Cart)= 0.00762168 RMS(Int)= 0.00260538 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00260532 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R2 3.36371 0.01182 0.00000 0.03984 0.03984 3.40356 R3 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R4 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R5 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R6 2.02201 0.01697 0.00000 0.04336 0.04336 2.06537 R7 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R8 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06538 R10 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R11 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R12 2.02201 0.01697 0.00000 0.04336 0.04336 2.06537 A1 1.91063 -0.00361 0.00000 -0.07250 -0.08196 1.82867 A2 1.91063 -0.00362 0.00000 -0.07253 -0.08198 1.82865 A3 1.91063 -0.00361 0.00000 -0.07250 -0.08196 1.82867 A4 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A5 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86648 A6 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A7 1.91063 0.00338 0.00000 0.00366 0.00175 1.91239 A8 1.91063 0.00127 0.00000 0.01469 0.01507 1.92570 A9 1.91063 0.00127 0.00000 0.01470 0.01508 1.92571 A10 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86646 A11 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86646 A12 1.91063 0.00832 0.00000 0.05405 0.05442 1.96505 A13 1.91063 0.00338 0.00000 0.00368 0.00177 1.91240 A14 1.91063 0.00127 0.00000 0.01469 0.01507 1.92570 A15 1.91063 0.00127 0.00000 0.01469 0.01507 1.92570 A16 1.91063 -0.00712 0.00000 -0.04353 -0.04415 1.86648 A17 1.91063 -0.00712 0.00000 -0.04355 -0.04417 1.86646 A18 1.91063 0.00832 0.00000 0.05403 0.05440 1.96504 A19 1.91063 0.00338 0.00000 0.00366 0.00175 1.91239 A20 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A21 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 D1 3.14157 -0.00214 0.00000 -0.06436 -0.06364 3.07794 D2 -1.04722 -0.00672 0.00000 -0.11321 -0.11054 -1.15776 D3 1.04718 -0.00443 0.00000 -0.08878 -0.08708 0.96010 D4 1.04718 0.00672 0.00000 0.11325 0.11057 1.15775 D5 3.14157 0.00214 0.00000 0.06440 0.06367 -3.07794 D6 -1.04722 0.00443 0.00000 0.08883 0.08713 -0.96008 D7 1.04720 0.00672 0.00000 0.11323 0.11056 1.15775 D8 3.14159 0.00214 0.00000 0.06439 0.06366 -3.07793 D9 -1.04720 0.00443 0.00000 0.08881 0.08711 -0.96009 D10 3.14159 -0.00214 0.00000 -0.06439 -0.06367 3.07792 D11 -1.04720 -0.00672 0.00000 -0.11323 -0.11056 -1.15776 D12 1.04720 -0.00443 0.00000 -0.08881 -0.08711 0.96008 D13 3.14140 -0.00214 0.00000 -0.06438 -0.06366 3.07774 D14 -1.04739 -0.00672 0.00000 -0.11323 -0.11056 -1.15795 D15 1.04700 -0.00443 0.00000 -0.08882 -0.08712 0.95989 D16 1.04700 0.00672 0.00000 0.11323 0.11055 1.15756 D17 3.14140 0.00214 0.00000 0.06438 0.06365 -3.07813 D18 -1.04739 0.00443 0.00000 0.08880 0.08710 -0.96030 Item Value Threshold Converged? Maximum Force 0.016977 0.000450 NO RMS Force 0.008530 0.000300 NO Maximum Displacement 0.234669 0.001800 NO RMS Displacement 0.050486 0.001200 NO Predicted change in Energy=-1.092932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.287376 -0.885621 0.000113 2 6 0 -0.559496 -0.061662 1.426715 3 1 0 -0.929142 0.964564 1.423856 4 1 0 -0.925889 -0.579539 2.314040 5 1 0 0.533191 -0.071826 1.405080 6 6 0 -0.556923 -2.531931 -0.001618 7 1 0 -0.923333 -3.043140 0.889559 8 1 0 -0.924966 -3.041991 -0.892780 9 1 0 0.535730 -2.506425 -0.002602 10 6 0 -0.562102 -0.059817 -1.426750 11 1 0 -0.929954 -0.576673 -2.314067 12 1 0 -0.931904 0.966346 -1.422001 13 1 0 0.530622 -0.069836 -1.407027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801086 0.000000 3 H 2.361897 1.090773 0.000000 4 H 2.361910 1.090773 1.782328 0.000000 5 H 2.439397 1.092948 1.792449 1.792455 0.000000 6 C 1.801084 2.853484 3.794206 3.051269 3.036324 7 H 2.361891 3.051250 4.043167 2.845784 3.349019 8 H 2.361891 3.794204 4.628099 4.043188 4.028431 9 H 2.439412 3.036336 4.028449 3.349038 2.812268 10 C 1.801087 2.853467 3.051234 3.794201 3.036292 11 H 2.361912 3.794196 4.043201 4.628110 4.028363 12 H 2.361895 3.051339 2.845859 4.043241 3.349132 13 H 2.439399 3.036201 3.348850 4.028345 2.812109 6 7 8 9 10 6 C 0.000000 7 H 1.090773 0.000000 8 H 1.090773 1.782339 0.000000 9 H 1.092951 1.792450 1.792450 0.000000 10 C 2.853485 3.794205 3.051255 3.036334 0.000000 11 H 3.051165 4.043108 2.845676 3.348887 1.090773 12 H 3.794212 4.628105 4.043128 4.028496 1.090773 13 H 3.036419 4.028502 3.349162 2.812366 1.092948 11 12 13 11 H 0.000000 12 H 1.782328 0.000000 13 H 1.792452 1.792451 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000007 0.000000 -0.481917 2 6 0 -0.800452 -1.439925 0.245952 3 1 0 -1.827181 -1.452743 -0.122082 4 1 0 -0.269381 -2.318739 -0.122061 5 1 0 -0.788899 -1.419103 1.338641 6 6 0 1.647243 0.026758 0.245956 7 1 0 2.171708 -0.856011 -0.122067 8 1 0 2.142761 0.926093 -0.122072 9 1 0 1.623453 0.026375 1.338648 10 6 0 -0.846800 1.413166 0.245952 11 1 0 -0.344426 2.308762 -0.121900 12 1 0 -1.873347 1.392741 -0.122245 13 1 0 -0.834746 1.392632 1.338641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9958237 5.9957487 3.6455496 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 186.9347018973 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.504115 -0.495861 -0.503652 0.496311 Ang=-119.45 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=18962804. 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) = -517.682325322 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010178603 -0.000010967 0.000011644 2 6 0.005640533 0.002613705 0.004518516 3 1 -0.000814977 0.000578587 0.000748118 4 1 -0.000813781 0.000354444 0.000877153 5 1 -0.000621188 -0.001038081 -0.001804008 6 6 0.005653564 -0.005221204 -0.000011810 7 1 -0.000813172 -0.000937814 0.000129683 8 1 -0.000813233 -0.000938499 -0.000128856 9 1 -0.000624193 0.002087959 0.000002543 10 6 0.005633216 0.002621501 -0.004525789 11 1 -0.000816394 0.000356164 -0.000875024 12 1 -0.000815918 0.000580292 -0.000746014 13 1 -0.000615855 -0.001046088 0.001803846 ------------------------------------------------------------------- Cartesian Forces: Max 0.010178603 RMS 0.002794340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005958355 RMS 0.001874386 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= -1.09D-02 DEPred=-1.09D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3581D+00 Trust test= 9.94D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04171 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07972 Eigenvalues --- 0.14277 0.14277 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17988 0.25674 0.27758 0.27758 0.37019 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38503 RFO step: Lambda=-1.08458390D-03 EMin= 6.34863041D-03 Quartic linear search produced a step of 0.10778. Iteration 1 RMS(Cart)= 0.02898934 RMS(Int)= 0.00087823 Iteration 2 RMS(Cart)= 0.00111452 RMS(Int)= 0.00055260 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40356 0.00596 0.00429 0.02103 0.02533 3.42889 R2 3.40356 0.00596 0.00429 0.02104 0.02534 3.42889 R3 3.40356 0.00596 0.00429 0.02103 0.02533 3.42889 R4 2.06126 0.00082 0.00423 0.00006 0.00429 2.06556 R5 2.06126 0.00082 0.00423 0.00006 0.00429 2.06556 R6 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R7 2.06126 0.00082 0.00423 0.00006 0.00429 2.06556 R8 2.06126 0.00082 0.00423 0.00006 0.00429 2.06556 R9 2.06538 -0.00058 0.00467 -0.00429 0.00038 2.06576 R10 2.06126 0.00082 0.00423 0.00006 0.00429 2.06556 R11 2.06126 0.00082 0.00423 0.00006 0.00430 2.06556 R12 2.06537 -0.00057 0.00467 -0.00429 0.00039 2.06576 A1 1.82867 -0.00109 -0.00883 -0.01774 -0.02860 1.80007 A2 1.82865 -0.00109 -0.00884 -0.01773 -0.02860 1.80005 A3 1.82867 -0.00110 -0.00883 -0.01778 -0.02865 1.80002 A4 1.86646 0.00088 -0.00476 0.00897 0.00415 1.87061 A5 1.86648 0.00088 -0.00476 0.00898 0.00416 1.87064 A6 1.96503 -0.00321 0.00586 -0.02558 -0.01967 1.94536 A7 1.91239 -0.00085 0.00019 -0.00596 -0.00598 1.90640 A8 1.92570 0.00114 0.00162 0.00685 0.00853 1.93423 A9 1.92571 0.00114 0.00163 0.00688 0.00855 1.93426 A10 1.86646 0.00088 -0.00476 0.00898 0.00415 1.87061 A11 1.86646 0.00088 -0.00476 0.00899 0.00417 1.87062 A12 1.96505 -0.00322 0.00587 -0.02566 -0.01975 1.94531 A13 1.91240 -0.00085 0.00019 -0.00595 -0.00597 1.90643 A14 1.92570 0.00115 0.00162 0.00689 0.00856 1.93426 A15 1.92570 0.00115 0.00162 0.00690 0.00857 1.93427 A16 1.86648 0.00088 -0.00476 0.00897 0.00415 1.87063 A17 1.86646 0.00088 -0.00476 0.00899 0.00417 1.87063 A18 1.96504 -0.00321 0.00586 -0.02561 -0.01970 1.94533 A19 1.91239 -0.00085 0.00019 -0.00596 -0.00598 1.90640 A20 1.92571 0.00114 0.00162 0.00687 0.00854 1.93424 A21 1.92570 0.00114 0.00162 0.00688 0.00856 1.93426 D1 3.07794 -0.00096 -0.00686 -0.01738 -0.02395 3.05399 D2 -1.15776 -0.00107 -0.01191 -0.01531 -0.02671 -1.18447 D3 0.96010 -0.00102 -0.00939 -0.01633 -0.02531 0.93479 D4 1.15775 0.00107 0.01192 0.01556 0.02697 1.18472 D5 -3.07794 0.00096 0.00686 0.01763 0.02420 -3.05373 D6 -0.96008 0.00102 0.00939 0.01661 0.02561 -0.93448 D7 1.15775 0.00107 0.01192 0.01541 0.02681 1.18457 D8 -3.07793 0.00096 0.00686 0.01749 0.02406 -3.05386 D9 -0.96009 0.00101 0.00939 0.01646 0.02545 -0.93464 D10 3.07792 -0.00096 -0.00686 -0.01749 -0.02407 3.05386 D11 -1.15776 -0.00107 -0.01192 -0.01541 -0.02682 -1.18458 D12 0.96008 -0.00101 -0.00939 -0.01644 -0.02543 0.93465 D13 3.07774 -0.00096 -0.00686 -0.01730 -0.02388 3.05387 D14 -1.15795 -0.00107 -0.01192 -0.01523 -0.02664 -1.18459 D15 0.95989 -0.00101 -0.00939 -0.01625 -0.02524 0.93465 D16 1.15756 0.00107 0.01192 0.01560 0.02701 1.18457 D17 -3.07813 0.00096 0.00686 0.01768 0.02425 -3.05389 D18 -0.96030 0.00102 0.00939 0.01666 0.02564 -0.93465 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.103060 0.001800 NO RMS Displacement 0.029590 0.001200 NO Predicted change in Energy=-6.756901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.335381 -0.885690 0.000160 2 6 0 -0.561661 -0.064751 1.421352 3 1 0 -0.918186 0.968472 1.430773 4 1 0 -0.914731 -0.575612 2.320858 5 1 0 0.529109 -0.098884 1.357862 6 6 0 -0.559064 -2.525724 -0.001621 7 1 0 -0.912215 -3.051015 0.889503 8 1 0 -0.913838 -3.049867 -0.892776 9 1 0 0.531592 -2.451888 -0.002561 10 6 0 -0.564209 -0.062960 -1.421383 11 1 0 -0.919003 -0.572608 -2.320899 12 1 0 -0.920628 0.970316 -1.428797 13 1 0 0.526674 -0.097340 -1.359953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814489 0.000000 3 H 2.378787 1.093045 0.000000 4 H 2.378809 1.093045 1.782262 0.000000 5 H 2.436953 1.093149 1.799785 1.799806 0.000000 6 C 1.814492 2.842754 3.793433 3.053415 2.986949 7 H 2.378788 3.053445 4.055772 2.859441 3.318410 8 H 2.378801 3.793433 4.641762 4.055784 3.981930 9 H 2.436918 2.986831 3.981855 3.318213 2.717975 10 C 1.814490 2.842736 3.053514 3.793421 2.986777 11 H 2.378803 3.793422 4.055856 4.641759 3.981799 12 H 2.378802 3.053452 2.859572 4.055840 3.318192 13 H 2.436935 2.986837 3.318393 3.981804 2.717817 6 7 8 9 10 6 C 0.000000 7 H 1.093045 0.000000 8 H 1.093045 1.782280 0.000000 9 H 1.093152 1.799808 1.799813 0.000000 10 C 2.842702 3.793385 3.053405 2.986773 0.000000 11 H 3.053403 4.055765 2.859437 3.318224 1.093045 12 H 3.793397 4.641733 4.055766 3.981780 1.093046 13 H 2.986795 3.981790 3.318245 2.717800 1.093153 11 12 13 11 H 0.000000 12 H 1.782263 0.000000 13 H 1.799799 1.799809 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000011 -0.000007 -0.512430 2 6 0 -1.631962 -0.174449 0.261313 3 1 0 -2.247912 0.655849 -0.093595 4 1 0 -2.058405 -1.116309 -0.093362 5 1 0 -1.560322 -0.166624 1.352084 6 6 0 0.967079 -1.326072 0.261308 7 1 0 0.555906 -2.274661 -0.093462 8 1 0 1.995935 -1.224501 -0.093495 9 1 0 0.924595 -1.267792 1.352079 10 6 0 0.664908 1.500525 0.261301 11 1 0 1.691989 1.618736 -0.093492 12 1 0 0.062536 2.340777 -0.093486 13 1 0 0.635714 1.434611 1.352074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9411220 5.9409225 3.6734953 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 186.3299362051 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.25D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.887700 0.000006 -0.000006 0.460423 Ang= 54.83 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=18962804. 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) = -517.683156273 A.U. after 10 cycles NFock= 10 Conv=0.88D-09 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001598890 -0.000006830 0.000015053 2 6 0.001210638 0.001873382 0.003228192 3 1 0.000224147 -0.000775350 0.000103029 4 1 0.000222302 0.000477559 -0.000621849 5 1 -0.001123606 -0.000500903 -0.000862885 6 6 0.001216027 -0.003732872 -0.000000974 7 1 0.000223382 0.000298681 -0.000724552 8 1 0.000223739 0.000299129 0.000724911 9 1 -0.001126273 0.000986966 0.000001186 10 6 0.001201374 0.001874938 -0.003246637 11 1 0.000222772 0.000475864 0.000621369 12 1 0.000225213 -0.000776275 -0.000103547 13 1 -0.001120824 -0.000494289 0.000866703 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732872 RMS 0.001236200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002174561 RMS 0.000803660 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.31D-04 DEPred=-6.76D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0235D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04272 0.07336 Eigenvalues --- 0.07336 0.07336 0.07894 0.07894 0.08127 Eigenvalues --- 0.13714 0.13715 0.14645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16761 0.23621 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37269 0.40325 RFO step: Lambda=-9.31589043D-05 EMin= 6.34862745D-03 Quartic linear search produced a step of 0.32860. Iteration 1 RMS(Cart)= 0.01108895 RMS(Int)= 0.00014860 Iteration 2 RMS(Cart)= 0.00011558 RMS(Int)= 0.00010230 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42889 0.00216 0.00832 0.00411 0.01243 3.44132 R2 3.42889 0.00217 0.00833 0.00416 0.01249 3.44138 R3 3.42889 0.00217 0.00832 0.00418 0.01250 3.44139 R4 2.06556 -0.00081 0.00141 -0.00294 -0.00152 2.06403 R5 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R6 2.06575 -0.00106 0.00013 -0.00263 -0.00251 2.06324 R7 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R8 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R9 2.06576 -0.00106 0.00012 -0.00264 -0.00251 2.06324 R10 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R11 2.06556 -0.00081 0.00141 -0.00294 -0.00153 2.06403 R12 2.06576 -0.00105 0.00013 -0.00263 -0.00250 2.06326 A1 1.80007 -0.00012 -0.00940 0.00273 -0.00705 1.79302 A2 1.80005 -0.00013 -0.00940 0.00261 -0.00717 1.79289 A3 1.80002 -0.00011 -0.00941 0.00276 -0.00703 1.79299 A4 1.87061 0.00038 0.00136 0.00109 0.00245 1.87306 A5 1.87064 0.00037 0.00137 0.00104 0.00240 1.87304 A6 1.94536 -0.00170 -0.00646 -0.00761 -0.01408 1.93128 A7 1.90640 -0.00007 -0.00197 0.00280 0.00083 1.90723 A8 1.93423 0.00052 0.00280 0.00142 0.00421 1.93844 A9 1.93426 0.00052 0.00281 0.00138 0.00419 1.93845 A10 1.87061 0.00038 0.00136 0.00108 0.00244 1.87304 A11 1.87062 0.00037 0.00137 0.00104 0.00240 1.87302 A12 1.94531 -0.00169 -0.00649 -0.00748 -0.01397 1.93133 A13 1.90643 -0.00008 -0.00196 0.00277 0.00080 1.90723 A14 1.93426 0.00051 0.00281 0.00136 0.00417 1.93843 A15 1.93427 0.00051 0.00282 0.00135 0.00416 1.93843 A16 1.87063 0.00038 0.00136 0.00109 0.00245 1.87308 A17 1.87063 0.00038 0.00137 0.00105 0.00242 1.87304 A18 1.94533 -0.00170 -0.00647 -0.00760 -0.01408 1.93125 A19 1.90640 -0.00007 -0.00197 0.00282 0.00084 1.90724 A20 1.93424 0.00052 0.00281 0.00143 0.00423 1.93848 A21 1.93426 0.00051 0.00281 0.00133 0.00414 1.93840 D1 3.05399 -0.00025 -0.00787 0.00012 -0.00767 3.04632 D2 -1.18447 0.00005 -0.00878 0.00446 -0.00424 -1.18871 D3 0.93479 -0.00010 -0.00832 0.00225 -0.00599 0.92880 D4 1.18472 -0.00005 0.00886 -0.00453 0.00425 1.18898 D5 -3.05373 0.00025 0.00795 -0.00020 0.00768 -3.04605 D6 -0.93448 0.00010 0.00841 -0.00240 0.00594 -0.92854 D7 1.18457 -0.00004 0.00881 -0.00437 0.00436 1.18893 D8 -3.05386 0.00025 0.00791 -0.00008 0.00776 -3.04611 D9 -0.93464 0.00010 0.00836 -0.00224 0.00604 -0.92859 D10 3.05386 -0.00025 -0.00791 0.00017 -0.00766 3.04619 D11 -1.18458 0.00004 -0.00881 0.00447 -0.00427 -1.18885 D12 0.93465 -0.00011 -0.00836 0.00230 -0.00598 0.92867 D13 3.05387 -0.00025 -0.00785 -0.00037 -0.00814 3.04573 D14 -1.18459 0.00005 -0.00875 0.00399 -0.00468 -1.18927 D15 0.93465 -0.00011 -0.00829 0.00174 -0.00648 0.92817 D16 1.18457 -0.00005 0.00887 -0.00500 0.00380 1.18836 D17 -3.05389 0.00025 0.00797 -0.00064 0.00726 -3.04663 D18 -0.93465 0.00010 0.00843 -0.00289 0.00546 -0.92919 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.038075 0.001800 NO RMS Displacement 0.011117 0.001200 NO Predicted change in Energy=-1.029820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.349172 -0.885725 0.000202 2 6 0 -0.562801 -0.064072 1.422451 3 1 0 -0.913092 0.970399 1.434810 4 1 0 -0.909619 -0.572994 2.324503 5 1 0 0.524981 -0.109080 1.340120 6 6 0 -0.560340 -2.527111 -0.001613 7 1 0 -0.907312 -3.055563 0.889077 8 1 0 -0.908932 -3.054351 -0.892389 9 1 0 0.527308 -2.431740 -0.002538 10 6 0 -0.565434 -0.062239 -1.422490 11 1 0 -0.913645 -0.570197 -2.324548 12 1 0 -0.915989 0.972160 -1.433041 13 1 0 0.522504 -0.107040 -1.342026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821067 0.000000 3 H 2.386098 1.092239 0.000000 4 H 2.386081 1.092237 1.781467 0.000000 5 H 2.431256 1.091821 1.800637 1.800640 0.000000 6 C 1.821099 2.845088 3.797409 3.058003 2.970697 7 H 2.386113 3.058136 4.062786 2.867683 3.307063 8 H 2.386098 3.797375 4.649137 4.062699 3.964192 9 H 2.431326 2.970654 3.964249 3.306783 2.682813 10 C 1.821106 2.844943 3.058001 3.797273 2.970389 11 H 2.386149 3.797270 4.062784 4.649054 3.963845 12 H 2.386121 3.058161 2.867853 4.062840 3.306946 13 H 2.431275 2.970197 3.306453 3.963776 2.682148 6 7 8 9 10 6 C 0.000000 7 H 1.092236 0.000000 8 H 1.092236 1.781466 0.000000 9 H 1.091822 1.800630 1.800629 0.000000 10 C 2.845085 3.797395 3.058059 2.970670 0.000000 11 H 3.057836 4.062569 2.867424 3.306572 1.092237 12 H 3.797416 4.649178 4.062652 3.964339 1.092237 13 H 2.970858 3.964339 3.307238 2.682998 1.091829 11 12 13 11 H 0.000000 12 H 1.781476 0.000000 13 H 1.800663 1.800616 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000037 -0.000020 -0.520987 2 6 0 -0.840386 -1.411291 0.265326 3 1 0 -1.875455 -1.408748 -0.083403 4 1 0 -0.344746 -2.320096 -0.083093 5 1 0 -0.792583 -1.330624 1.353114 6 6 0 1.642472 -0.022068 0.265350 7 1 0 2.157800 -0.919787 -0.083242 8 1 0 2.181683 0.861519 -0.083225 9 1 0 1.548763 -0.020821 1.353142 10 6 0 -0.802142 1.433394 0.265307 11 1 0 -0.282052 2.328535 -0.082847 12 1 0 -1.836818 1.458845 -0.083664 13 1 0 -0.756840 1.351286 1.353102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9141900 5.9135820 3.6713824 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 186.0224449955 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.28D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894436 0.000004 0.000021 -0.447197 Ang= 53.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=18962804. 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) = -517.683268122 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000280848 0.000002945 -0.000013649 2 6 0.000088283 0.000546357 0.000967027 3 1 0.000146317 -0.000360606 -0.000167063 4 1 0.000147230 0.000039556 -0.000392646 5 1 -0.000286061 -0.000035807 -0.000069644 6 6 0.000086946 -0.001106420 0.000002604 7 1 0.000144348 0.000324906 -0.000227579 8 1 0.000144554 0.000324367 0.000227713 9 1 -0.000285714 0.000082100 -0.000001048 10 6 0.000090788 0.000548105 -0.000954516 11 1 0.000147306 0.000037601 0.000395059 12 1 0.000144347 -0.000361260 0.000166278 13 1 -0.000287496 -0.000041843 0.000067464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106420 RMS 0.000361918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390787 RMS 0.000194594 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.12D-04 DEPred=-1.03D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3631D-01 Trust test= 1.09D+00 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04337 0.07426 Eigenvalues --- 0.07426 0.07426 0.07883 0.07883 0.07974 Eigenvalues --- 0.13480 0.13582 0.13584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17712 0.22727 0.27758 0.27758 0.37105 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.01196428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13618 -0.13618 Iteration 1 RMS(Cart)= 0.00080845 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44132 0.00039 0.00169 0.00063 0.00232 3.44364 R2 3.44138 0.00038 0.00170 0.00057 0.00227 3.44365 R3 3.44139 0.00038 0.00170 0.00057 0.00227 3.44366 R4 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R5 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R6 2.06324 -0.00028 -0.00034 -0.00049 -0.00084 2.06241 R7 2.06403 -0.00039 -0.00021 -0.00089 -0.00109 2.06293 R8 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R9 2.06324 -0.00028 -0.00034 -0.00049 -0.00083 2.06241 R10 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R11 2.06403 -0.00039 -0.00021 -0.00089 -0.00110 2.06293 R12 2.06326 -0.00028 -0.00034 -0.00050 -0.00084 2.06242 A1 1.79302 0.00003 -0.00096 0.00085 -0.00012 1.79290 A2 1.79289 0.00003 -0.00098 0.00089 -0.00009 1.79279 A3 1.79299 0.00003 -0.00096 0.00083 -0.00013 1.79286 A4 1.87306 -0.00012 0.00033 -0.00101 -0.00067 1.87238 A5 1.87304 -0.00011 0.00033 -0.00091 -0.00059 1.87245 A6 1.93128 -0.00014 -0.00192 0.00016 -0.00176 1.92952 A7 1.90723 0.00020 0.00011 0.00181 0.00192 1.90915 A8 1.93844 0.00008 0.00057 -0.00006 0.00051 1.93895 A9 1.93845 0.00008 0.00057 -0.00002 0.00055 1.93900 A10 1.87304 -0.00012 0.00033 -0.00097 -0.00064 1.87240 A11 1.87302 -0.00012 0.00033 -0.00098 -0.00066 1.87237 A12 1.93133 -0.00014 -0.00190 0.00010 -0.00180 1.92953 A13 1.90723 0.00020 0.00011 0.00184 0.00194 1.90918 A14 1.93843 0.00008 0.00057 0.00000 0.00056 1.93899 A15 1.93843 0.00008 0.00057 -0.00002 0.00054 1.93897 A16 1.87308 -0.00011 0.00033 -0.00097 -0.00064 1.87244 A17 1.87304 -0.00012 0.00033 -0.00100 -0.00068 1.87237 A18 1.93125 -0.00014 -0.00192 0.00016 -0.00175 1.92950 A19 1.90724 0.00020 0.00011 0.00181 0.00192 1.90916 A20 1.93848 0.00008 0.00058 -0.00004 0.00054 1.93901 A21 1.93840 0.00008 0.00056 0.00000 0.00056 1.93896 D1 3.04632 -0.00003 -0.00104 0.00038 -0.00066 3.04565 D2 -1.18871 0.00008 -0.00058 0.00150 0.00093 -1.18779 D3 0.92880 0.00003 -0.00082 0.00100 0.00018 0.92898 D4 1.18898 -0.00008 0.00058 -0.00104 -0.00046 1.18852 D5 -3.04605 0.00003 0.00105 0.00009 0.00113 -3.04492 D6 -0.92854 -0.00002 0.00081 -0.00042 0.00039 -0.92815 D7 1.18893 -0.00009 0.00059 -0.00141 -0.00081 1.18812 D8 -3.04611 0.00003 0.00106 -0.00027 0.00079 -3.04532 D9 -0.92859 -0.00003 0.00082 -0.00085 -0.00003 -0.92862 D10 3.04619 -0.00003 -0.00104 0.00005 -0.00099 3.04520 D11 -1.18885 0.00009 -0.00058 0.00119 0.00061 -1.18823 D12 0.92867 0.00003 -0.00081 0.00061 -0.00020 0.92846 D13 3.04573 -0.00003 -0.00111 0.00021 -0.00089 3.04483 D14 -1.18927 0.00008 -0.00064 0.00131 0.00067 -1.18859 D15 0.92817 0.00003 -0.00088 0.00078 -0.00011 0.92807 D16 1.18836 -0.00008 0.00052 -0.00121 -0.00069 1.18767 D17 -3.04663 0.00003 0.00099 -0.00012 0.00087 -3.04576 D18 -0.92919 -0.00003 0.00074 -0.00065 0.00009 -0.92910 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.001899 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-4.488151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.349880 -0.885705 0.000177 2 6 0 -0.562845 -0.063570 1.423354 3 1 0 -0.912824 0.970403 1.434791 4 1 0 -0.909004 -0.573276 2.324514 5 1 0 0.524321 -0.109350 1.339195 6 6 0 -0.560409 -2.528116 -0.001621 7 1 0 -0.906846 -3.055412 0.889252 8 1 0 -0.908587 -3.054260 -0.892497 9 1 0 0.526620 -2.430746 -0.002632 10 6 0 -0.565405 -0.061760 -1.423380 11 1 0 -0.913121 -0.570383 -2.324549 12 1 0 -0.915473 0.972202 -1.432909 13 1 0 0.521914 -0.107581 -1.341177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822296 0.000000 3 H 2.386268 1.091657 0.000000 4 H 2.386320 1.091657 1.781730 0.000000 5 H 2.430705 1.091379 1.800108 1.800139 0.000000 6 C 1.822301 2.846848 3.798303 3.058401 2.970666 7 H 2.386287 3.058549 4.062614 2.867225 3.306051 8 H 2.386260 3.798280 4.649108 4.062566 3.963102 9 H 2.430722 2.970503 3.963079 3.305573 2.681303 10 C 1.822307 2.846735 3.058628 3.798212 2.970116 11 H 2.386323 3.798201 4.062839 4.649066 3.962552 12 H 2.386266 3.058661 2.867702 4.062852 3.305650 13 H 2.430704 2.970062 3.305529 3.962536 2.680374 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.091658 1.781750 0.000000 9 H 1.091381 1.800136 1.800125 0.000000 10 C 2.846812 3.798264 3.058541 2.970377 0.000000 11 H 3.058287 4.062503 2.867132 3.305315 1.091655 12 H 3.798274 4.649106 4.062572 3.963001 1.091657 13 H 2.970661 3.963065 3.306141 2.681198 1.091384 11 12 13 11 H 0.000000 12 H 1.781740 0.000000 13 H 1.800148 1.800118 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000030 -0.000020 -0.521438 2 6 0 -1.073311 -1.244748 0.265553 3 1 0 -2.091550 -1.061737 -0.082889 4 1 0 -0.742037 -2.225084 -0.082174 5 1 0 -1.011151 -1.171924 1.352724 6 6 0 1.614683 -0.307075 0.265577 7 1 0 1.965165 -1.280604 -0.082445 8 1 0 2.298061 0.469771 -0.082591 9 1 0 1.520644 -0.289087 1.352751 10 6 0 -0.541406 1.551853 0.265541 11 1 0 0.126691 2.342095 -0.082130 12 1 0 -1.555704 1.755458 -0.082972 13 1 0 -0.510394 1.461258 1.352716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092365 5.9088192 3.6684508 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 185.9677411634 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996196 0.000006 0.000005 0.087140 Ang= 10.00 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683272942 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000104617 0.000026520 -0.000019142 2 6 -0.000015990 0.000110438 0.000187995 3 1 0.000021348 -0.000031869 -0.000063717 4 1 0.000020725 -0.000038299 -0.000061143 5 1 0.000009499 -0.000003659 0.000017663 6 6 -0.000013289 -0.000219363 0.000003314 7 1 0.000021850 0.000070981 0.000002092 8 1 0.000021572 0.000068861 -0.000001126 9 1 0.000011701 -0.000017323 0.000002342 10 6 -0.000014930 0.000103362 -0.000175873 11 1 0.000020913 -0.000039242 0.000060487 12 1 0.000022514 -0.000033056 0.000061022 13 1 -0.000001298 0.000002647 -0.000013914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219363 RMS 0.000068663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107997 RMS 0.000040651 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.82D-06 DEPred=-4.49D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-03 DXNew= 8.4853D-01 2.2861D-02 Trust test= 1.07D+00 RLast= 7.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00636 0.04367 0.07404 Eigenvalues --- 0.07444 0.07444 0.07501 0.07889 0.07889 Eigenvalues --- 0.12563 0.13581 0.13656 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17892 0.21480 0.27757 0.27763 0.36736 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.38546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.23604221D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31076 -0.34711 0.03635 Iteration 1 RMS(Cart)= 0.00060237 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44364 0.00009 0.00027 0.00033 0.00060 3.44424 R2 3.44365 0.00011 0.00025 0.00041 0.00066 3.44431 R3 3.44366 0.00008 0.00025 0.00027 0.00052 3.44418 R4 2.06293 -0.00004 -0.00029 0.00012 -0.00016 2.06277 R5 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R6 2.06241 0.00001 -0.00017 0.00015 -0.00001 2.06239 R7 2.06293 -0.00004 -0.00028 0.00011 -0.00017 2.06276 R8 2.06293 -0.00004 -0.00028 0.00012 -0.00017 2.06277 R9 2.06241 0.00001 -0.00017 0.00016 0.00000 2.06241 R10 2.06293 -0.00004 -0.00029 0.00012 -0.00016 2.06277 R11 2.06293 -0.00004 -0.00029 0.00012 -0.00016 2.06277 R12 2.06242 0.00000 -0.00017 0.00011 -0.00006 2.06236 A1 1.79290 0.00000 0.00022 -0.00005 0.00017 1.79307 A2 1.79279 0.00003 0.00023 0.00025 0.00048 1.79328 A3 1.79286 0.00002 0.00021 0.00011 0.00032 1.79318 A4 1.87238 -0.00006 -0.00030 -0.00009 -0.00038 1.87200 A5 1.87245 -0.00006 -0.00027 -0.00020 -0.00047 1.87198 A6 1.92952 0.00003 -0.00004 0.00007 0.00003 1.92955 A7 1.90915 0.00008 0.00057 0.00022 0.00079 1.90993 A8 1.93895 0.00001 0.00001 0.00007 0.00008 1.93903 A9 1.93900 0.00000 0.00002 -0.00009 -0.00007 1.93893 A10 1.87240 -0.00006 -0.00029 -0.00012 -0.00041 1.87199 A11 1.87237 -0.00005 -0.00029 -0.00009 -0.00038 1.87199 A12 1.92953 0.00004 -0.00005 0.00011 0.00005 1.92959 A13 1.90918 0.00007 0.00058 0.00019 0.00077 1.90994 A14 1.93899 0.00000 0.00002 -0.00006 -0.00004 1.93895 A15 1.93897 0.00000 0.00002 -0.00003 -0.00001 1.93896 A16 1.87244 -0.00006 -0.00029 -0.00017 -0.00046 1.87198 A17 1.87237 -0.00006 -0.00030 -0.00010 -0.00039 1.87197 A18 1.92950 0.00003 -0.00003 0.00007 0.00003 1.92953 A19 1.90916 0.00007 0.00057 0.00021 0.00077 1.90994 A20 1.93901 0.00000 0.00001 -0.00002 -0.00001 1.93900 A21 1.93896 0.00001 0.00002 0.00002 0.00004 1.93900 D1 3.04565 0.00000 0.00007 -0.00065 -0.00058 3.04507 D2 -1.18779 0.00003 0.00044 -0.00054 -0.00010 -1.18789 D3 0.92898 0.00001 0.00028 -0.00073 -0.00046 0.92853 D4 1.18852 -0.00003 -0.00030 -0.00083 -0.00112 1.18739 D5 -3.04492 0.00000 0.00007 -0.00072 -0.00064 -3.04556 D6 -0.92815 -0.00002 -0.00009 -0.00091 -0.00100 -0.92915 D7 1.18812 -0.00003 -0.00041 -0.00018 -0.00059 1.18753 D8 -3.04532 -0.00001 -0.00004 -0.00006 -0.00009 -3.04541 D9 -0.92862 -0.00002 -0.00023 -0.00009 -0.00031 -0.92894 D10 3.04520 0.00001 -0.00003 0.00011 0.00008 3.04528 D11 -1.18823 0.00003 0.00035 0.00023 0.00057 -1.18766 D12 0.92846 0.00002 0.00015 0.00020 0.00035 0.92882 D13 3.04483 0.00000 0.00002 0.00013 0.00014 3.04498 D14 -1.18859 0.00002 0.00038 0.00023 0.00061 -1.18799 D15 0.92807 0.00001 0.00020 0.00023 0.00043 0.92849 D16 1.18767 -0.00002 -0.00035 0.00007 -0.00028 1.18739 D17 -3.04576 0.00000 0.00001 0.00017 0.00018 -3.04558 D18 -0.92910 0.00000 -0.00017 0.00017 0.00000 -0.92910 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002211 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-3.147751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.349516 -0.885629 0.000123 2 6 0 -0.562818 -0.063407 1.423841 3 1 0 -0.912444 0.970603 1.434438 4 1 0 -0.909705 -0.573281 2.324520 5 1 0 0.524373 -0.109673 1.340365 6 6 0 -0.560210 -2.528506 -0.001599 7 1 0 -0.906786 -3.055212 0.889459 8 1 0 -0.908475 -3.054151 -0.892628 9 1 0 0.526841 -2.431403 -0.002566 10 6 0 -0.565475 -0.061477 -1.423903 11 1 0 -0.913562 -0.570506 -2.324596 12 1 0 -0.915612 0.972376 -1.432777 13 1 0 0.521849 -0.107284 -1.342159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822612 0.000000 3 H 2.386187 1.091571 0.000000 4 H 2.386171 1.091570 1.782086 0.000000 5 H 2.431011 1.091371 1.800080 1.800019 0.000000 6 C 1.822650 2.847560 3.798688 3.058738 2.971185 7 H 2.386215 3.058558 4.062539 2.866948 3.305712 8 H 2.386213 3.798692 4.649075 4.062605 3.963491 9 H 2.431078 2.971430 3.963606 3.306298 2.682145 10 C 1.822580 2.847746 3.058707 3.798830 2.971746 11 H 2.386143 3.798809 4.062678 4.649118 3.963832 12 H 2.386138 3.059015 2.867217 4.062803 3.306766 13 H 2.430956 2.971393 3.305832 3.963714 2.682526 6 7 8 9 10 6 C 0.000000 7 H 1.091567 0.000000 8 H 1.091570 1.782088 0.000000 9 H 1.091380 1.800036 1.800044 0.000000 10 C 2.847667 3.798762 3.058758 2.971516 0.000000 11 H 3.058584 4.062507 2.866889 3.305983 1.091569 12 H 3.798783 4.649121 4.062602 3.963822 1.091571 13 H 2.971576 3.963760 3.306347 2.682548 1.091354 11 12 13 11 H 0.000000 12 H 1.782086 0.000000 13 H 1.800045 1.800047 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000068 -0.000059 -0.521219 2 6 0 1.114315 -1.208859 0.265462 3 1 0 0.815220 -2.199312 -0.082494 4 1 0 2.125661 -0.991597 -0.083108 5 1 0 1.049974 -1.138402 1.352654 6 6 0 0.489897 1.569396 0.265417 7 1 0 1.497087 1.805595 -0.082860 8 1 0 -0.204033 2.336658 -0.082855 9 1 0 0.461495 1.478389 1.352625 10 6 0 -1.604116 -0.360454 0.265512 11 1 0 -2.312230 0.393835 -0.082546 12 1 0 -1.921747 -1.344944 -0.082936 13 1 0 -1.510910 -0.339765 1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077252 5.9070562 3.6666953 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 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 185.9444390898 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.746441 0.000006 -0.000059 -0.665452 Ang= 83.43 deg. Keep R1 ints in memory in canonical form, NReq=18962804. 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) = -517.683274626 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024932 -0.000064469 0.000033188 2 6 0.000004869 0.000007543 -0.000000433 3 1 -0.000001218 0.000009094 -0.000005199 4 1 -0.000007850 -0.000011719 0.000002457 5 1 0.000016052 0.000012199 -0.000001618 6 6 0.000005206 0.000012435 -0.000014647 7 1 -0.000008081 0.000001590 0.000011814 8 1 -0.000005375 0.000004452 -0.000010611 9 1 0.000000335 0.000001588 0.000000777 10 6 0.000001533 0.000020236 -0.000006273 11 1 -0.000005167 -0.000009869 -0.000006458 12 1 -0.000003028 0.000009444 0.000006793 13 1 0.000027655 0.000007476 -0.000009792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064469 RMS 0.000015302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036791 RMS 0.000012255 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 1 2 3 4 5 6 DE= -1.68D-06 DEPred=-3.15D-07 R= 5.35D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-03 DXNew= 8.4853D-01 9.1440D-03 Trust test= 5.35D+00 RLast= 3.05D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00632 0.00635 0.00645 0.04181 0.07233 Eigenvalues --- 0.07447 0.07454 0.07531 0.07892 0.07893 Eigenvalues --- 0.11641 0.13588 0.14348 0.15660 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16314 0.21222 0.27758 0.28385 0.37062 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37426 0.39971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.73359921D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94396 0.10491 -0.05807 0.00920 Iteration 1 RMS(Cart)= 0.00020063 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44424 0.00001 -0.00003 0.00010 0.00007 3.44431 R2 3.44431 -0.00002 -0.00004 0.00000 -0.00004 3.44427 R3 3.44418 0.00004 -0.00003 0.00019 0.00016 3.44434 R4 2.06277 0.00001 -0.00003 0.00004 0.00001 2.06278 R5 2.06277 0.00001 -0.00003 0.00004 0.00001 2.06278 R6 2.06239 0.00002 -0.00002 0.00005 0.00003 2.06243 R7 2.06276 0.00001 -0.00003 0.00005 0.00002 2.06278 R8 2.06277 0.00001 -0.00003 0.00004 0.00001 2.06277 R9 2.06241 0.00000 -0.00002 0.00001 -0.00001 2.06240 R10 2.06277 0.00001 -0.00003 0.00005 0.00002 2.06278 R11 2.06277 0.00001 -0.00003 0.00004 0.00001 2.06278 R12 2.06236 0.00003 -0.00001 0.00008 0.00006 2.06242 A1 1.79307 0.00002 0.00005 0.00013 0.00018 1.79325 A2 1.79328 -0.00002 0.00003 -0.00015 -0.00011 1.79316 A3 1.79318 0.00000 0.00004 0.00003 0.00007 1.79325 A4 1.87200 -0.00001 -0.00003 -0.00004 -0.00008 1.87192 A5 1.87198 -0.00001 -0.00002 -0.00007 -0.00009 1.87188 A6 1.92955 0.00001 0.00004 0.00003 0.00007 1.92962 A7 1.90993 0.00001 0.00004 0.00005 0.00009 1.91002 A8 1.93903 -0.00001 -0.00002 -0.00004 -0.00006 1.93898 A9 1.93893 0.00001 -0.00001 0.00007 0.00006 1.93900 A10 1.87199 -0.00002 -0.00003 -0.00008 -0.00011 1.87188 A11 1.87199 -0.00001 -0.00003 -0.00006 -0.00009 1.87190 A12 1.92959 0.00000 0.00004 -0.00001 0.00002 1.92961 A13 1.90994 0.00001 0.00004 0.00005 0.00010 1.91004 A14 1.93895 0.00001 -0.00001 0.00004 0.00003 1.93899 A15 1.93896 0.00001 -0.00001 0.00006 0.00004 1.93901 A16 1.87198 -0.00001 -0.00003 -0.00005 -0.00008 1.87190 A17 1.87197 -0.00001 -0.00003 -0.00003 -0.00006 1.87191 A18 1.92953 0.00002 0.00004 0.00008 0.00012 1.92966 A19 1.90994 0.00001 0.00004 0.00004 0.00008 1.91002 A20 1.93900 -0.00001 -0.00001 -0.00002 -0.00003 1.93897 A21 1.93900 -0.00001 -0.00001 -0.00002 -0.00004 1.93897 D1 3.04507 0.00000 0.00007 0.00009 0.00016 3.04524 D2 -1.18789 0.00000 0.00009 0.00009 0.00018 -1.18770 D3 0.92853 0.00001 0.00009 0.00015 0.00024 0.92877 D4 1.18739 0.00000 0.00000 0.00007 0.00007 1.18746 D5 -3.04556 0.00000 0.00002 0.00007 0.00009 -3.04547 D6 -0.92915 0.00000 0.00002 0.00013 0.00015 -0.92900 D7 1.18753 0.00001 -0.00005 0.00028 0.00023 1.18776 D8 -3.04541 0.00001 -0.00003 0.00027 0.00024 -3.04517 D9 -0.92894 0.00001 -0.00004 0.00029 0.00025 -0.92868 D10 3.04528 -0.00001 0.00002 0.00017 0.00018 3.04547 D11 -1.18766 -0.00001 0.00004 0.00016 0.00019 -1.18747 D12 0.92882 -0.00001 0.00003 0.00018 0.00020 0.92902 D13 3.04498 0.00001 0.00002 0.00012 0.00014 3.04512 D14 -1.18799 0.00001 0.00004 0.00012 0.00017 -1.18782 D15 0.92849 0.00001 0.00003 0.00013 0.00016 0.92865 D16 1.18739 -0.00001 -0.00005 0.00002 -0.00004 1.18735 D17 -3.04558 -0.00001 -0.00003 0.00002 -0.00001 -3.04559 D18 -0.92910 -0.00001 -0.00005 0.00002 -0.00002 -0.92912 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-2.209331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7352 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7473 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2575 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2565 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5551 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4312 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0983 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0927 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2573 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2571 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5571 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4316 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0939 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0944 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2566 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2561 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5541 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4312 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0966 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0966 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.4698 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -68.0608 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.2007 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 68.0326 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.498 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.2364 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 68.0406 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.4893 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.2241 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.4819 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -68.0479 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.2172 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 174.4645 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -68.0667 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 53.1988 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 68.0324 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -174.4988 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -53.2333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.349516 -0.885629 0.000123 2 6 0 -0.562818 -0.063407 1.423841 3 1 0 -0.912444 0.970603 1.434438 4 1 0 -0.909705 -0.573281 2.324520 5 1 0 0.524373 -0.109673 1.340365 6 6 0 -0.560210 -2.528506 -0.001599 7 1 0 -0.906786 -3.055212 0.889459 8 1 0 -0.908475 -3.054151 -0.892628 9 1 0 0.526841 -2.431403 -0.002566 10 6 0 -0.565475 -0.061477 -1.423903 11 1 0 -0.913562 -0.570506 -2.324596 12 1 0 -0.915612 0.972376 -1.432777 13 1 0 0.521849 -0.107284 -1.342159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822612 0.000000 3 H 2.386187 1.091571 0.000000 4 H 2.386171 1.091570 1.782086 0.000000 5 H 2.431011 1.091371 1.800080 1.800019 0.000000 6 C 1.822650 2.847560 3.798688 3.058738 2.971185 7 H 2.386215 3.058558 4.062539 2.866948 3.305712 8 H 2.386213 3.798692 4.649075 4.062605 3.963491 9 H 2.431078 2.971430 3.963606 3.306298 2.682145 10 C 1.822580 2.847746 3.058707 3.798830 2.971746 11 H 2.386143 3.798809 4.062678 4.649118 3.963832 12 H 2.386138 3.059015 2.867217 4.062803 3.306766 13 H 2.430956 2.971393 3.305832 3.963714 2.682526 6 7 8 9 10 6 C 0.000000 7 H 1.091567 0.000000 8 H 1.091570 1.782088 0.000000 9 H 1.091380 1.800036 1.800044 0.000000 10 C 2.847667 3.798762 3.058758 2.971516 0.000000 11 H 3.058584 4.062507 2.866889 3.305983 1.091569 12 H 3.798783 4.649121 4.062602 3.963822 1.091571 13 H 2.971576 3.963760 3.306347 2.682548 1.091354 11 12 13 11 H 0.000000 12 H 1.782086 0.000000 13 H 1.800045 1.800047 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000068 -0.000059 -0.521219 2 6 0 1.114315 -1.208859 0.265462 3 1 0 0.815220 -2.199312 -0.082494 4 1 0 2.125661 -0.991597 -0.083108 5 1 0 1.049974 -1.138402 1.352654 6 6 0 0.489897 1.569396 0.265417 7 1 0 1.497087 1.805595 -0.082860 8 1 0 -0.204033 2.336658 -0.082855 9 1 0 0.461495 1.478389 1.352625 10 6 0 -1.604116 -0.360454 0.265512 11 1 0 -2.312230 0.393835 -0.082546 12 1 0 -1.921747 -1.344944 -0.082936 13 1 0 -1.510910 -0.339765 1.352682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9077252 5.9070562 3.6666953 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16708 -10.41826 -10.41826 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18822 -6.18822 -6.18210 -1.06909 -0.92094 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66855 -0.66216 -0.66215 Alpha occ. eigenvalues -- -0.62222 -0.62221 -0.60268 -0.58063 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17627 -0.17624 -0.13427 -0.09931 -0.05809 Alpha virt. eigenvalues -- -0.05808 -0.05753 -0.02776 -0.02775 -0.00493 Alpha virt. eigenvalues -- -0.00490 0.01358 0.16085 0.17614 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23369 0.25274 0.37268 0.39643 Alpha virt. eigenvalues -- 0.39644 0.45545 0.48796 0.48797 0.56394 Alpha virt. eigenvalues -- 0.58602 0.59305 0.59307 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65523 0.66935 0.71072 0.71073 0.71733 Alpha virt. eigenvalues -- 0.71734 0.71841 0.80390 0.80391 1.09269 Alpha virt. eigenvalues -- 1.10799 1.10805 1.21619 1.24093 1.24094 Alpha virt. eigenvalues -- 1.31729 1.31730 1.39904 1.74937 1.81888 Alpha virt. eigenvalues -- 1.81890 1.82565 1.82575 1.84398 1.84400 Alpha virt. eigenvalues -- 1.87313 1.87313 1.89734 1.91315 1.91318 Alpha virt. eigenvalues -- 2.15000 2.15001 2.15224 2.15337 2.16388 Alpha virt. eigenvalues -- 2.16389 2.38469 2.42229 2.42231 2.59528 Alpha virt. eigenvalues -- 2.59529 2.62136 2.63303 2.63888 2.63889 Alpha virt. eigenvalues -- 2.93734 2.99015 2.99017 3.18699 3.20246 Alpha virt. eigenvalues -- 3.20247 3.21845 3.22619 3.22620 3.70238 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971295 0.250613 -0.030585 -0.030585 -0.032222 0.250618 2 C 0.250613 5.162916 0.381890 0.381893 0.376172 -0.030120 3 H -0.030585 0.381890 0.462075 -0.014794 -0.018445 0.002100 4 H -0.030585 0.381893 -0.014794 0.462068 -0.018453 -0.000572 5 H -0.032222 0.376172 -0.018445 -0.018453 0.492247 -0.004104 6 C 0.250618 -0.030120 0.002100 -0.000572 -0.004104 5.162911 7 H -0.030584 -0.000572 0.000001 0.001494 -0.000283 0.381891 8 H -0.030584 0.002100 -0.000053 0.000001 0.000005 0.381891 9 H -0.032219 -0.004103 0.000005 -0.000283 0.004028 0.376172 10 C 0.250612 -0.030112 -0.000573 0.002099 -0.004101 -0.030115 11 H -0.030585 0.002099 0.000001 -0.000052 0.000005 -0.000574 12 H -0.030587 -0.000572 0.001493 0.000001 -0.000282 0.002099 13 H -0.032224 -0.004103 -0.000283 0.000005 0.004026 -0.004101 7 8 9 10 11 12 1 S -0.030584 -0.030584 -0.032219 0.250612 -0.030585 -0.030587 2 C -0.000572 0.002100 -0.004103 -0.030112 0.002099 -0.000572 3 H 0.000001 -0.000053 0.000005 -0.000573 0.000001 0.001493 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000052 0.000001 5 H -0.000283 0.000005 0.004028 -0.004101 0.000005 -0.000282 6 C 0.381891 0.381891 0.376172 -0.030115 -0.000574 0.002099 7 H 0.462077 -0.014794 -0.018452 0.002099 0.000001 -0.000052 8 H -0.014794 0.462078 -0.018450 -0.000573 0.001494 0.000001 9 H -0.018452 -0.018450 0.492250 -0.004102 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004102 5.162912 0.381892 0.381894 11 H 0.000001 0.001494 -0.000283 0.381892 0.462068 -0.014794 12 H -0.000052 0.000001 0.000005 0.381894 -0.014794 0.462062 13 H 0.000005 -0.000283 0.004025 0.376173 -0.018448 -0.018448 13 1 S -0.032224 2 C -0.004103 3 H -0.000283 4 H 0.000005 5 H 0.004026 6 C -0.004101 7 H 0.000005 8 H -0.000283 9 H 0.004025 10 C 0.376173 11 H -0.018448 12 H -0.018448 13 H 0.492244 Mulliken charges: 1 1 S 0.557038 2 C -0.488102 3 H 0.217168 4 H 0.217179 5 H 0.201407 6 C -0.488095 7 H 0.217170 8 H 0.217167 9 H 0.201406 10 C -0.488106 11 H 0.217175 12 H 0.217181 13 H 0.201412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557038 2 C 0.147653 6 C 0.147647 10 C 0.147662 Electronic spatial extent (au): = 413.9400 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8906 ZZ= -30.6372 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5831 YY= 2.5818 ZZ= -5.1648 XY= 0.0000 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3711 YYY= 1.8520 ZZZ= 5.4624 XYY= 2.3698 XXY= -1.8525 XXZ= -0.7847 XZZ= 0.0011 YZZ= 0.0003 YYZ= -0.7845 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2020 YYYY= -194.1800 ZZZZ= -76.3905 XXXY= -0.0007 XXXZ= -2.0362 YYYX= 0.0000 YYYZ= 1.5882 ZZZX= 0.0013 ZZZY= 0.0004 XXYY= -64.7290 XXZZ= -50.5184 YYZZ= -50.5165 XXYZ= -1.5877 YYXZ= 2.0347 ZZXY= 0.0008 N-N= 1.859444390898D+02 E-N=-1.583513025955D+03 KE= 5.151297541911D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\20- Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine\\SCH34 6-31G Optimisation 2\\1,1\S,-1.3495163347,-0.8856288379, 0.000123363\C,-0.5628176501,-0.0634067817,1.4238406131\H,-0.912444197, 0.9706031643,1.4344377067\H,-0.9097046025,-0.5732812097,2.3245195689\H ,0.5243726247,-0.1096732454,1.3403653924\C,-0.5602102429,-2.5285057986 ,-0.0015991813\H,-0.9067855718,-3.0552124817,0.8894588619\H,-0.9084753 304,-3.0541513526,-0.8926280219\H,0.5268408321,-2.4314033941,-0.002565 8988\C,-0.5654750479,-0.0614771261,-1.4239034185\H,-0.9135622586,-0.57 05062645,-2.324596013\H,-0.9156119916,0.9723757266,-1.4327766065\H,0.5 218487007,-0.1072840285,-1.342158516\\Version=ES64L-G09RevD.01\State=1 -A\HF=-517.6832746\RMSD=3.822e-09\RMSF=1.530e-05\Dipole=0.3796931,0.00 06204,-0.0003606\Quadrupole=-3.8399113,1.9195356,1.9203757,-0.0094459, 0.0054892,-0.0002591\PG=C01 [X(C3H9S1)]\\@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 6 minutes 6.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 15:38:40 2014.