Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88658/Gau-8245.inp" -scrdir="/home/scan-user-1/run/88658/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8246. 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-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6613895.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; ----------------------- [S(CH3)3]+ Optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.2605 0.47984 -1.20025 H -0.09777 -0.02343 -2.0739 H -0.09456 1.48922 -1.19927 H 1.3305 0.47814 -1.20123 C 0.26269 0.47829 1.20025 H -0.09076 1.48822 1.20025 H -0.09557 -0.02498 2.0739 H 1.33269 0.47489 1.20025 C 0.25828 -1.59982 -0.00134 H -0.09819 -2.10415 0.87243 H -0.1002 -2.10316 -0.87487 H 1.32828 -1.60153 -0.00257 S -0.22951 -0.21311 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 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) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4713 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) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.9999 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 179.9999 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 59.9999 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -60.0001 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 59.8889 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 179.8889 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 179.8889 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -60.1111 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -60.1111 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 59.8889 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 179.9857 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 59.9857 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -60.0143 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 179.9857 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 59.9857 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -60.0143 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 0.260500 0.479844 -1.200250 2 1 0 -0.097767 -0.023426 -2.073900 3 1 0 -0.094558 1.489216 -1.199274 4 1 0 1.330498 0.478138 -1.201228 5 6 0 0.262693 0.478290 1.200249 6 1 0 -0.090765 1.488224 1.200248 7 1 0 -0.095574 -0.024976 2.073901 8 1 0 1.332688 0.474889 1.200248 9 6 0 0.258280 -1.599824 -0.001343 10 1 0 -0.098187 -2.104149 0.872434 11 1 0 -0.100195 -2.103164 -0.874867 12 1 0 1.328277 -1.601530 -0.002574 13 16 0 -0.229508 -0.213115 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.400500 3.331922 2.628175 2.628174 0.000000 6 H 2.627282 3.606269 2.399524 2.967718 1.070000 7 H 3.331921 4.147802 3.606445 3.607392 1.070000 8 H 2.629068 3.607570 2.970453 2.401479 1.070000 9 C 2.400500 2.628173 3.331921 2.628175 2.400500 10 H 3.331921 3.606979 4.147802 3.606859 2.628058 11 H 2.628289 2.400624 3.607002 2.969262 3.331921 12 H 2.628059 2.968907 3.606836 2.400375 2.628289 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 3.331920 2.629067 2.627281 0.000000 10 H 3.607307 2.401352 2.967542 1.070000 0.000000 11 H 4.147802 3.607509 3.606329 1.070000 1.747303 12 H 3.606528 2.970627 2.399649 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 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158539 -0.693739 -1.199658 2 1 0 0.197327 -0.189899 -2.073960 3 1 0 0.198131 -1.702544 -1.199334 4 1 0 -1.228538 -0.693742 -1.198679 5 6 0 -0.156343 -0.692189 1.200841 6 1 0 0.198726 -1.701558 1.200190 7 1 0 0.202718 -0.188352 2.073838 8 1 0 -1.226340 -0.690496 1.202797 9 6 0 -0.157444 1.385929 -0.000751 10 1 0 0.199815 1.890823 0.872375 11 1 0 0.198629 1.889840 -0.874928 12 1 0 -1.227444 1.385928 -0.000024 13 16 0 0.332558 0.000000 -0.000304 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4603657 8.4603606 4.9948694 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 218.1826465860 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= 1.59D-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=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 canonical form, NReq=18960550. 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) = -517.448589574 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.9994 ********************************************************************** 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 -- -89.13241 -10.39688 -10.39688 -10.39687 -8.21679 Alpha occ. eigenvalues -- -6.17858 -6.17858 -6.16941 -1.21648 -0.99949 Alpha occ. eigenvalues -- -0.99948 -0.80065 -0.75175 -0.72647 -0.72647 Alpha occ. eigenvalues -- -0.65297 -0.65296 -0.61993 -0.61992 -0.61508 Alpha occ. eigenvalues -- -0.46472 Alpha virt. eigenvalues -- -0.12049 -0.09722 -0.09721 -0.08664 -0.08656 Alpha virt. eigenvalues -- -0.07883 -0.02769 -0.02768 0.01617 0.01635 Alpha virt. eigenvalues -- 0.02395 0.04261 0.14060 0.18724 0.18725 Alpha virt. eigenvalues -- 0.20363 0.26477 0.26478 0.41064 0.42343 Alpha virt. eigenvalues -- 0.42346 0.49401 0.49410 0.49419 0.53956 Alpha virt. eigenvalues -- 0.53960 0.59975 0.64452 0.64796 0.64797 Alpha virt. eigenvalues -- 0.65608 0.69277 0.75201 0.75203 0.77391 Alpha virt. eigenvalues -- 0.77393 0.78777 1.02546 1.08353 1.08354 Alpha virt. eigenvalues -- 1.23862 1.23873 1.25315 1.32612 1.32613 Alpha virt. eigenvalues -- 1.45635 1.45644 1.57586 1.80835 1.80841 Alpha virt. eigenvalues -- 1.81429 1.85675 1.87980 1.87986 1.89814 Alpha virt. eigenvalues -- 1.91681 1.91681 2.02227 2.14658 2.14659 Alpha virt. eigenvalues -- 2.17873 2.25054 2.25065 2.25410 2.31572 Alpha virt. eigenvalues -- 2.31572 2.46936 2.46939 2.48160 2.64176 Alpha virt. eigenvalues -- 2.64178 2.67218 2.71414 2.71415 2.73514 Alpha virt. eigenvalues -- 2.98867 3.05843 3.05844 3.20624 3.21082 Alpha virt. eigenvalues -- 3.21085 3.21258 3.30710 3.30713 3.83201 Alpha virt. eigenvalues -- 4.31901 4.31903 4.32402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225514 0.401129 0.401123 0.349231 -0.053897 0.000722 2 H 0.401129 0.450716 -0.003227 -0.022783 0.007532 0.000325 3 H 0.401123 -0.003227 0.450698 -0.022779 0.000706 0.004606 4 H 0.349231 -0.022783 -0.022779 0.547555 -0.018842 -0.002354 5 C -0.053897 0.007532 0.000706 -0.018842 5.225526 0.401106 6 H 0.000722 0.000325 0.004606 -0.002354 0.401106 0.450722 7 H 0.007531 -0.000161 0.000324 -0.000373 0.401134 -0.003228 8 H -0.018846 -0.000373 -0.002343 0.016271 0.349242 -0.022749 9 C -0.053855 0.000730 0.007530 -0.018860 -0.053848 0.007531 10 H 0.007531 0.000324 -0.000161 -0.000372 0.000732 0.000324 11 H 0.000710 0.004600 0.000324 -0.002351 0.007529 -0.000161 12 H -0.018856 -0.002353 -0.000372 0.016300 -0.018872 -0.000371 13 S 0.234690 -0.059188 -0.059161 -0.021478 0.234673 -0.059159 7 8 9 10 11 12 1 C 0.007531 -0.018846 -0.053855 0.007531 0.000710 -0.018856 2 H -0.000161 -0.000373 0.000730 0.000324 0.004600 -0.002353 3 H 0.000324 -0.002343 0.007530 -0.000161 0.000324 -0.000372 4 H -0.000373 0.016271 -0.018860 -0.000372 -0.002351 0.016300 5 C 0.401134 0.349242 -0.053848 0.000732 0.007529 -0.018872 6 H -0.003228 -0.022749 0.007531 0.000324 -0.000161 -0.000371 7 H 0.450689 -0.022810 0.000718 0.004596 0.000323 -0.002348 8 H -0.022810 0.547529 -0.018867 -0.002360 -0.000371 0.016320 9 C 0.000718 -0.018867 5.225638 0.401103 0.401101 0.349276 10 H 0.004596 -0.002360 0.401103 0.450689 -0.003225 -0.022776 11 H 0.000323 -0.000371 0.401101 -0.003225 0.450670 -0.022781 12 H -0.002348 0.016320 0.349276 -0.022776 -0.022781 0.547506 13 S -0.059174 -0.021484 0.234595 -0.059152 -0.059128 -0.021510 13 1 C 0.234690 2 H -0.059188 3 H -0.059161 4 H -0.021478 5 C 0.234673 6 H -0.059159 7 H -0.059174 8 H -0.021484 9 C 0.234595 10 H -0.059152 11 H -0.059128 12 H -0.021510 13 S 15.146186 Mulliken charges: 1 1 C -0.482728 2 H 0.222728 3 H 0.222731 4 H 0.180835 5 C -0.482720 6 H 0.222687 7 H 0.222778 8 H 0.180841 9 C -0.482791 10 H 0.222748 11 H 0.222762 12 H 0.180838 13 S 0.569290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143567 5 C 0.143587 9 C 0.143556 13 S 0.569290 Electronic spatial extent (au): = 319.7859 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7373 Y= -0.0001 Z= 0.0006 Tot= 0.7373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0641 YY= -23.4185 ZZ= -23.4203 XY= 0.0008 XZ= 0.0073 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0965 YY= 2.5491 ZZ= 2.5473 XY= 0.0008 XZ= 0.0073 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3539 YYY= 0.2994 ZZZ= -0.0065 XYY= 2.3426 XXY= 0.0038 XXZ= 0.0099 XZZ= 2.3481 YZZ= -0.3041 YYZ= -0.0042 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4398 YYYY= -149.5613 ZZZZ= -149.5818 XXXY= -0.0015 XXXZ= -0.0500 YYYX= -1.3760 YYYZ= 0.0012 ZZZX= -0.0245 ZZZY= -0.0080 XXYY= -38.7741 XXZZ= -38.7630 YYZZ= -49.8636 XXYZ= 0.0049 YYXZ= -0.0124 ZZXY= 1.3852 N-N= 2.181826465860D+02 E-N=-1.648896506928D+03 KE= 5.177449152420D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.094606440 0.123107012 -0.213309630 2 1 -0.003128945 -0.000695367 -0.018648740 3 1 -0.003104783 0.016517582 -0.008694312 4 1 0.025744842 0.007293304 -0.012729942 5 6 0.094981174 0.122812787 0.213304236 6 1 -0.003080148 0.016510592 0.008710049 7 1 -0.003103253 -0.000709622 0.018656851 8 1 0.025766336 0.007261737 0.012696516 9 6 0.094177364 -0.246342828 -0.000244037 10 1 -0.003142241 -0.015845540 0.009914868 11 1 -0.003164983 -0.015835520 -0.009922246 12 1 0.025674723 -0.014618173 -0.000033240 13 16 -0.342226526 0.000544035 0.000299627 ------------------------------------------------------------------- Cartesian Forces: Max 0.342226526 RMS 0.092078972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313856658 RMS 0.076899642 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=-2.69628146D-01 EMin= 4.73556865D-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)= 0.08802985 RMS(Int)= 0.00021625 Iteration 2 RMS(Cart)= 0.00014410 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R2 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R3 2.02201 0.02575 0.00000 0.02419 0.02419 2.04620 R4 2.77790 0.31386 0.00000 0.16535 0.16535 2.94325 R5 2.02201 0.01660 0.00000 0.01560 0.01560 2.03761 R6 2.02201 0.01661 0.00000 0.01560 0.01560 2.03761 R7 2.02201 0.02574 0.00000 0.02419 0.02419 2.04620 R8 2.77790 0.31385 0.00000 0.16534 0.16534 2.94324 R9 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R10 2.02201 0.01661 0.00000 0.01561 0.01561 2.03762 R11 2.02201 0.02570 0.00000 0.02415 0.02415 2.04615 R12 2.77790 0.31374 0.00000 0.16528 0.16528 2.94318 A1 1.91063 -0.01062 0.00000 -0.01559 -0.01562 1.89501 A2 1.91063 -0.01104 0.00000 -0.01515 -0.01532 1.89531 A3 1.91063 0.00702 0.00000 0.00969 0.00958 1.92022 A4 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A5 1.91063 0.00702 0.00000 0.00968 0.00958 1.92021 A6 1.91063 0.01863 0.00000 0.02651 0.02633 1.93696 A7 1.91063 -0.01061 0.00000 -0.01559 -0.01562 1.89501 A8 1.91063 -0.01102 0.00000 -0.01513 -0.01530 1.89533 A9 1.91063 0.00701 0.00000 0.00967 0.00957 1.92020 A10 1.91063 -0.01103 0.00000 -0.01515 -0.01532 1.89532 A11 1.91063 0.00703 0.00000 0.00970 0.00960 1.92023 A12 1.91063 0.01863 0.00000 0.02650 0.02632 1.93695 A13 1.91063 -0.01068 0.00000 -0.01568 -0.01571 1.89492 A14 1.91063 -0.01099 0.00000 -0.01509 -0.01526 1.89537 A15 1.91063 0.00709 0.00000 0.00978 0.00967 1.92031 A16 1.91063 -0.01099 0.00000 -0.01509 -0.01526 1.89537 A17 1.91063 0.00709 0.00000 0.00979 0.00968 1.92031 A18 1.91063 0.01849 0.00000 0.02630 0.02612 1.93675 A19 1.91063 -0.00132 0.00000 -0.00238 -0.00239 1.90824 A20 1.91063 -0.00139 0.00000 -0.00247 -0.00248 1.90815 A21 1.91063 -0.00140 0.00000 -0.00248 -0.00249 1.90814 D1 3.14159 0.00052 0.00000 0.00061 0.00067 -3.14093 D2 1.04720 0.00388 0.00000 0.00662 0.00668 1.05388 D3 -1.04720 -0.00389 0.00000 -0.00663 -0.00668 -1.05388 D4 3.14159 -0.00052 0.00000 -0.00061 -0.00067 3.14092 D5 1.04720 -0.00168 0.00000 -0.00300 -0.00300 1.04420 D6 -1.04720 0.00169 0.00000 0.00302 0.00302 -1.04418 D7 1.04526 0.00389 0.00000 0.00664 0.00670 1.05196 D8 3.13965 0.00053 0.00000 0.00064 0.00070 3.14035 D9 3.13965 -0.00051 0.00000 -0.00059 -0.00065 3.13901 D10 -1.04914 -0.00387 0.00000 -0.00660 -0.00665 -1.05579 D11 -1.04914 0.00169 0.00000 0.00303 0.00303 -1.04611 D12 1.04526 -0.00167 0.00000 -0.00298 -0.00298 1.04228 D13 3.14134 0.00054 0.00000 0.00064 0.00069 -3.14115 D14 1.04695 0.00386 0.00000 0.00659 0.00664 1.05359 D15 -1.04745 -0.00386 0.00000 -0.00659 -0.00664 -1.05409 D16 3.14134 -0.00054 0.00000 -0.00064 -0.00069 3.14065 D17 1.04695 -0.00166 0.00000 -0.00297 -0.00297 1.04398 D18 -1.04745 0.00166 0.00000 0.00298 0.00298 -1.04447 Item Value Threshold Converged? Maximum Force 0.313857 0.000450 NO RMS Force 0.076900 0.000300 NO Maximum Displacement 0.201874 0.001800 NO RMS Displacement 0.087995 0.001200 NO Predicted change in Energy=-1.257642D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259978 0.520479 -1.270587 2 1 0 -0.097952 0.022820 -2.157636 3 1 0 -0.094676 1.538686 -1.281189 4 1 0 1.342470 0.531647 -1.293977 5 6 0 0.262294 0.518819 1.270640 6 1 0 -0.090756 1.537571 1.282227 7 1 0 -0.095592 0.021144 2.157700 8 1 0 1.344823 0.528281 1.293025 9 6 0 0.257582 -1.680987 -0.001394 10 1 0 -0.098499 -2.199815 0.874203 11 1 0 -0.100498 -2.198837 -0.876753 12 1 0 1.340013 -1.708357 -0.002642 13 16 0 -0.262805 -0.213032 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078255 0.000000 3 H 1.078256 1.751005 0.000000 4 H 1.082802 1.754886 1.754901 0.000000 5 C 2.541228 3.482652 2.771171 2.782841 0.000000 6 H 2.770262 3.758614 2.563420 3.114939 1.078255 7 H 3.482660 4.315337 3.758842 3.773952 1.078257 8 H 2.783713 3.774143 3.117636 2.587006 1.082802 9 C 2.541124 2.771055 3.482564 2.782715 2.541109 10 H 3.482618 3.759276 4.315335 3.773365 2.770975 11 H 2.771232 2.564455 3.759346 3.116372 3.482609 12 H 2.782422 3.115882 3.773103 2.585570 2.782631 13 S 1.557498 2.176767 2.176763 2.192237 1.557495 6 7 8 9 10 6 H 0.000000 7 H 1.751007 0.000000 8 H 1.754898 1.754892 0.000000 9 C 3.482547 2.771943 2.781812 0.000000 10 H 3.759601 2.565158 3.114659 1.078261 0.000000 11 H 4.315326 3.759820 3.772806 1.078260 1.750957 12 H 3.772802 3.117566 2.584827 1.082778 1.754909 13 S 2.176752 2.176776 2.192227 1.557465 2.176806 11 12 13 11 H 0.000000 12 H 1.754911 0.000000 13 S 2.176812 2.192038 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312428 -0.655805 0.168707 2 1 0 -2.167878 -0.104552 -0.187608 3 1 0 -1.385192 -1.670892 -0.187579 4 1 0 -1.335573 -0.667334 1.251201 5 6 0 1.224201 -0.808618 0.168706 6 1 0 1.173555 -1.825600 -0.185998 7 1 0 2.139581 -0.365187 -0.189187 8 1 0 1.246851 -0.821227 1.251197 9 6 0 0.088233 1.464445 0.168704 10 1 0 0.993458 1.929684 -0.187339 11 1 0 -0.754321 2.035141 -0.187740 12 1 0 0.089531 1.490037 1.251179 13 16 0 -0.000003 -0.000013 -0.354052 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6290033 7.6283111 4.4837558 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 207.9439872255 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= 2.37D-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= 0.707103 -0.021493 -0.706456 0.021507 Ang= -90.00 deg. 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 canonical form, NReq=18960550. 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) = -517.573744349 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.065808256 0.069597366 -0.120536055 2 1 -0.003769049 -0.001688349 -0.010319400 3 1 -0.003733687 0.009766571 -0.003702303 4 1 0.012863431 0.004185374 -0.007314044 5 6 0.066001572 0.069325289 0.120504113 6 1 -0.003726682 0.009791767 0.003713953 7 1 -0.003747999 -0.001669435 0.010308609 8 1 0.012837467 0.004261128 0.007337957 9 6 0.065543295 -0.139257556 -0.000190885 10 1 -0.003737447 -0.008068532 0.006621305 11 1 -0.003768833 -0.008078872 -0.006618160 12 1 0.012873184 -0.008505112 -0.000026046 13 16 -0.213443510 0.000340361 0.000220955 ------------------------------------------------------------------- Cartesian Forces: Max 0.213443510 RMS 0.055025541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178197618 RMS 0.043666556 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)= 0.11625888 RMS(Int)= 0.03176563 Iteration 2 RMS(Cart)= 0.05994199 RMS(Int)= 0.00048127 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00048114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03761 0.01052 0.03120 0.00000 0.03120 2.06881 R2 2.03761 0.01049 0.03120 0.00000 0.03120 2.06881 R3 2.04620 0.01306 0.04839 0.00000 0.04839 2.09459 R4 2.94325 0.17818 0.33070 0.00000 0.33070 3.27394 R5 2.03761 0.01051 0.03120 0.00000 0.03120 2.06881 R6 2.03761 0.01049 0.03121 0.00000 0.03121 2.06882 R7 2.04620 0.01303 0.04838 0.00000 0.04838 2.09458 R8 2.94324 0.17820 0.33069 0.00000 0.33069 3.27392 R9 2.03762 0.01050 0.03122 0.00000 0.03122 2.06884 R10 2.03762 0.01051 0.03122 0.00000 0.03122 2.06883 R11 2.04615 0.01308 0.04829 0.00000 0.04829 2.09445 R12 2.94318 0.17817 0.33057 0.00000 0.33057 3.27375 A1 1.89501 -0.00455 -0.03125 0.00000 -0.03136 1.86365 A2 1.89531 -0.00489 -0.03065 0.00000 -0.03159 1.86372 A3 1.92022 0.00111 0.01916 0.00000 0.01857 1.93878 A4 1.89533 -0.00488 -0.03060 0.00000 -0.03155 1.86379 A5 1.92021 0.00116 0.01915 0.00000 0.01856 1.93876 A6 1.93696 0.01157 0.05266 0.00000 0.05164 1.98860 A7 1.89501 -0.00456 -0.03124 0.00000 -0.03136 1.86365 A8 1.89533 -0.00495 -0.03061 0.00000 -0.03155 1.86378 A9 1.92020 0.00113 0.01913 0.00000 0.01854 1.93873 A10 1.89532 -0.00491 -0.03064 0.00000 -0.03158 1.86374 A11 1.92023 0.00113 0.01919 0.00000 0.01859 1.93882 A12 1.93695 0.01168 0.05264 0.00000 0.05162 1.98857 A13 1.89492 -0.00453 -0.03142 0.00000 -0.03154 1.86338 A14 1.89537 -0.00491 -0.03053 0.00000 -0.03147 1.86390 A15 1.92031 0.00110 0.01934 0.00000 0.01875 1.93905 A16 1.89537 -0.00491 -0.03052 0.00000 -0.03146 1.86392 A17 1.92031 0.00111 0.01936 0.00000 0.01876 1.93908 A18 1.93675 0.01167 0.05224 0.00000 0.05122 1.98797 A19 1.90824 -0.00226 -0.00479 0.00000 -0.00485 1.90339 A20 1.90815 -0.00231 -0.00496 0.00000 -0.00502 1.90313 A21 1.90814 -0.00219 -0.00499 0.00000 -0.00505 1.90309 D1 -3.14093 -0.00062 0.00134 0.00000 0.00166 -3.13927 D2 1.05388 0.00481 0.01336 0.00000 0.01366 1.06754 D3 -1.05388 -0.00481 -0.01336 0.00000 -0.01367 -1.06755 D4 3.14092 0.00062 -0.00134 0.00000 -0.00166 3.13926 D5 1.04420 -0.00270 -0.00599 0.00000 -0.00598 1.03822 D6 -1.04418 0.00273 0.00603 0.00000 0.00602 -1.03816 D7 1.05196 0.00487 0.01340 0.00000 0.01370 1.06566 D8 3.14035 -0.00063 0.00139 0.00000 0.00171 -3.14112 D9 3.13901 0.00066 -0.00130 0.00000 -0.00162 3.13739 D10 -1.05579 -0.00485 -0.01330 0.00000 -0.01361 -1.06939 D11 -1.04611 0.00279 0.00605 0.00000 0.00605 -1.04006 D12 1.04228 -0.00272 -0.00595 0.00000 -0.00594 1.03634 D13 -3.14115 -0.00064 0.00139 0.00000 0.00171 -3.13944 D14 1.05359 0.00483 0.01328 0.00000 0.01359 1.06718 D15 -1.05409 -0.00486 -0.01329 0.00000 -0.01359 -1.06768 D16 3.14065 0.00062 -0.00139 0.00000 -0.00171 3.13894 D17 1.04398 -0.00275 -0.00594 0.00000 -0.00593 1.03805 D18 -1.04447 0.00273 0.00596 0.00000 0.00595 -1.03852 Item Value Threshold Converged? Maximum Force 0.178198 0.000450 NO RMS Force 0.043667 0.000300 NO Maximum Displacement 0.403962 0.001800 NO RMS Displacement 0.175621 0.001200 NO Predicted change in Energy=-4.355209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259492 0.601507 -1.410861 2 1 0 -0.097849 0.115355 -2.324356 3 1 0 -0.094442 1.636932 -1.444694 4 1 0 1.365138 0.638726 -1.479608 5 6 0 0.262055 0.599630 1.411019 6 1 0 -0.090267 1.635567 1.445859 7 1 0 -0.095156 0.113425 2.324546 8 1 0 1.367821 0.635126 1.478712 9 6 0 0.256737 -1.842831 -0.001495 10 1 0 -0.098655 -2.390501 0.877312 11 1 0 -0.100634 -2.389540 -0.880094 12 1 0 1.362229 -1.922125 -0.002775 13 16 0 -0.330086 -0.212854 0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094765 0.000000 3 H 1.094769 1.757559 0.000000 4 H 1.108407 1.768573 1.768618 0.000000 5 C 2.821881 3.783792 3.059115 3.094195 0.000000 6 H 3.058179 4.065173 2.890557 3.416176 1.094765 7 H 3.783815 4.648903 4.065495 4.108526 1.094772 8 H 3.095021 4.108732 3.418791 2.958323 1.108405 9 C 2.821543 3.058743 3.783503 3.093783 2.821496 10 H 3.783664 4.065710 4.648865 4.107794 3.058732 11 H 3.059047 2.891436 4.065869 3.417353 3.783634 12 H 3.093130 3.416561 4.107056 2.956180 3.093290 13 S 1.732495 2.358953 2.358942 2.405920 1.732486 6 7 8 9 10 6 H 0.000000 7 H 1.757564 0.000000 8 H 1.768610 1.768589 0.000000 9 C 3.783451 3.059613 3.092861 0.000000 10 H 4.066023 2.892083 3.415648 1.094782 0.000000 11 H 4.648834 4.066274 4.107181 1.094779 1.757407 12 H 4.106758 3.418165 2.955397 1.108333 1.768647 13 S 2.358909 2.358981 2.405891 1.732394 2.359077 11 12 13 11 H 0.000000 12 H 1.768653 0.000000 13 S 2.359093 2.405316 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456827 -0.729214 0.191845 2 1 0 -2.339771 -0.188483 -0.163864 3 1 0 -1.553061 -1.760138 -0.163758 4 1 0 -1.526788 -0.764111 1.297491 5 6 0 1.360075 -0.896789 0.191839 6 1 0 1.332361 -1.932351 -0.162216 7 1 0 2.300859 -0.465711 -0.165405 8 1 0 1.426411 -0.938160 1.297483 9 6 0 0.096770 1.626086 0.191821 10 1 0 1.006589 2.120601 -0.163471 11 1 0 -0.747704 2.225171 -0.163850 12 1 0 0.101151 1.703441 1.297442 13 16 0 -0.000010 -0.000047 -0.397680 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2897529 6.2880421 3.6709614 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 190.3418946897 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= 4.59D-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= 1.000000 -0.000004 0.000000 -0.000371 Ang= -0.04 deg. 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 canonical form, NReq=18960550. 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) = -517.667839393 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037064062 0.019402091 -0.033629652 2 1 -0.004352271 -0.003748012 0.004878604 3 1 -0.004334047 -0.002345329 0.005688854 4 1 -0.007290838 -0.002144020 0.003794483 5 6 0.037111176 0.019279562 0.033593182 6 1 -0.004335352 -0.002324945 -0.005680786 7 1 -0.004353600 -0.003748703 -0.004878009 8 1 -0.007293824 -0.002117400 -0.003766653 9 6 0.036972556 -0.038860712 -0.000092514 10 1 -0.004308878 0.006142377 0.000831932 11 1 -0.004314782 0.006115605 -0.000814369 12 1 -0.007235027 0.004269106 0.000034743 13 16 -0.063329176 0.000080379 0.000040186 ------------------------------------------------------------------- Cartesian Forces: Max 0.063329176 RMS 0.018398218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028159664 RMS 0.008454286 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 0.09233 Eigenvalues --- 0.09233 0.09235 0.09497 0.09498 0.09501 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16601 0.17534 Eigenvalues --- 0.17537 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37947 Eigenvalues --- 0.45183 0.87536 0.87536 RFO step: Lambda=-1.27681598D-02 EMin= 4.73556854D-02 Quartic linear search produced a step of 0.27147. Iteration 1 RMS(Cart)= 0.02827403 RMS(Int)= 0.00291772 Iteration 2 RMS(Cart)= 0.00396563 RMS(Int)= 0.00126104 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00126103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06881 -0.00098 0.00847 -0.00471 0.00376 2.07257 R2 2.06881 -0.00099 0.00847 -0.00472 0.00375 2.07256 R3 2.09459 -0.00758 0.01314 -0.02499 -0.01186 2.08273 R4 3.27394 0.02812 0.08977 0.02342 0.11319 3.38714 R5 2.06881 -0.00098 0.00847 -0.00470 0.00377 2.07257 R6 2.06882 -0.00099 0.00847 -0.00470 0.00377 2.07259 R7 2.09458 -0.00757 0.01313 -0.02494 -0.01181 2.08278 R8 3.27392 0.02812 0.08977 0.02342 0.11319 3.38711 R9 2.06884 -0.00100 0.00848 -0.00475 0.00373 2.07257 R10 2.06883 -0.00099 0.00847 -0.00472 0.00375 2.07258 R11 2.09445 -0.00753 0.01311 -0.02484 -0.01173 2.08271 R12 3.27375 0.02816 0.08974 0.02347 0.11321 3.38696 A1 1.86365 0.00638 -0.00851 0.03587 0.02523 1.88888 A2 1.86372 0.00638 -0.00858 0.04671 0.03805 1.90177 A3 1.93878 -0.00827 0.00504 -0.05761 -0.05358 1.88521 A4 1.86379 0.00635 -0.00856 0.04644 0.03780 1.90158 A5 1.93876 -0.00825 0.00504 -0.05762 -0.05359 1.88517 A6 1.98860 -0.00109 0.01402 -0.00405 0.00988 1.99848 A7 1.86365 0.00638 -0.00851 0.03595 0.02531 1.88897 A8 1.86378 0.00633 -0.00856 0.04637 0.03773 1.90151 A9 1.93873 -0.00825 0.00503 -0.05753 -0.05350 1.88523 A10 1.86374 0.00636 -0.00857 0.04660 0.03795 1.90169 A11 1.93882 -0.00827 0.00505 -0.05762 -0.05357 1.88525 A12 1.98857 -0.00107 0.01401 -0.00405 0.00988 1.99846 A13 1.86338 0.00642 -0.00856 0.03603 0.02533 1.88871 A14 1.86390 0.00631 -0.00854 0.04618 0.03756 1.90146 A15 1.93905 -0.00833 0.00509 -0.05807 -0.05399 1.88507 A16 1.86392 0.00632 -0.00854 0.04641 0.03780 1.90172 A17 1.93908 -0.00828 0.00509 -0.05758 -0.05349 1.88559 A18 1.98797 -0.00095 0.01390 -0.00327 0.01056 1.99854 A19 1.90339 -0.00327 -0.00132 -0.04630 -0.05146 1.85193 A20 1.90313 -0.00314 -0.00136 -0.04538 -0.05063 1.85250 A21 1.90309 -0.00321 -0.00137 -0.04602 -0.05125 1.85184 D1 -3.13927 -0.00244 0.00045 -0.03972 -0.03950 3.10442 D2 1.06754 0.00519 0.00371 0.06964 0.07183 1.13937 D3 -1.06755 -0.00519 -0.00371 -0.06972 -0.07191 -1.13946 D4 3.13926 0.00244 -0.00045 0.03964 0.03942 -3.10451 D5 1.03822 -0.00383 -0.00162 -0.05490 -0.05588 0.98234 D6 -1.03816 0.00381 0.00164 0.05446 0.05546 -0.98270 D7 1.06566 0.00517 0.00372 0.06945 0.07164 1.13730 D8 -3.14112 -0.00242 0.00047 -0.03951 -0.03926 3.10280 D9 3.13739 0.00243 -0.00044 0.03960 0.03937 -3.10642 D10 -1.06939 -0.00517 -0.00369 -0.06936 -0.07153 -1.14092 D11 -1.04006 0.00381 0.00164 0.05464 0.05562 -0.98444 D12 1.03634 -0.00378 -0.00161 -0.05432 -0.05528 0.98106 D13 -3.13944 -0.00246 0.00046 -0.03971 -0.03949 3.10425 D14 1.06718 0.00521 0.00369 0.06981 0.07198 1.13915 D15 -1.06768 -0.00523 -0.00369 -0.06983 -0.07200 -1.13968 D16 3.13894 0.00245 -0.00046 0.03969 0.03947 -3.10478 D17 1.03805 -0.00382 -0.00161 -0.05443 -0.05541 0.98264 D18 -1.03852 0.00386 0.00162 0.05508 0.05606 -0.98246 Item Value Threshold Converged? Maximum Force 0.028160 0.000450 NO RMS Force 0.008454 0.000300 NO Maximum Displacement 0.158233 0.001800 NO RMS Displacement 0.028645 0.001200 NO Predicted change in Energy=-7.214791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276346 0.614374 -1.432545 2 1 0 -0.098589 0.107821 -2.330154 3 1 0 -0.095657 1.646083 -1.440283 4 1 0 1.377898 0.630797 -1.464318 5 6 0 0.279051 0.611998 1.432408 6 1 0 -0.091127 1.644358 1.441377 7 1 0 -0.095808 0.105282 2.329970 8 1 0 1.380683 0.626535 1.463151 9 6 0 0.273614 -1.868159 -0.001402 10 1 0 -0.099931 -2.391106 0.887340 11 1 0 -0.101374 -2.390896 -0.889670 12 1 0 1.375096 -1.905739 -0.002138 13 16 0 -0.413819 -0.212931 -0.000093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096756 0.000000 3 H 1.096754 1.777112 0.000000 4 H 1.102133 1.789746 1.789622 0.000000 5 C 2.864955 3.814928 3.076051 3.098199 0.000000 6 H 3.074952 4.072524 2.881664 3.410045 1.096759 7 H 3.814995 4.660125 4.072944 4.104217 1.096767 8 H 3.099155 4.104445 3.413061 2.927474 1.102157 9 C 2.865510 3.076706 3.815316 3.099089 2.864789 10 H 3.815280 4.073930 4.660122 4.104409 3.075607 11 H 3.077180 2.884196 4.074360 3.413077 3.814989 12 H 3.099078 3.412599 4.104487 2.927797 3.098102 13 S 1.792395 2.373064 2.373038 2.462942 1.792383 6 7 8 9 10 6 H 0.000000 7 H 1.777182 0.000000 8 H 1.789598 1.789722 0.000000 9 C 3.814764 3.076725 3.097421 0.000000 10 H 4.073328 2.883253 3.410269 1.096755 0.000000 11 H 4.660168 4.073944 4.103310 1.096764 1.777011 12 H 4.103259 3.412695 2.925665 1.102124 1.789541 13 S 2.373076 2.373096 2.462931 1.792301 2.372869 11 12 13 11 H 0.000000 12 H 1.789708 0.000000 13 S 2.373289 2.462889 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486709 0.725504 0.232118 2 1 0 -1.567297 1.753666 -0.141061 3 1 0 -2.346655 0.156566 -0.141607 4 1 0 -1.518986 0.740742 1.333673 5 6 0 0.114809 -1.650019 0.231938 6 1 0 -0.736352 -2.233184 -0.139980 7 1 0 1.036629 -2.111090 -0.142974 8 1 0 0.118999 -1.685594 1.333513 9 6 0 1.371902 0.924226 0.232108 10 1 0 2.302262 0.479531 -0.141455 11 1 0 1.309957 1.953674 -0.141106 12 1 0 1.401756 0.943864 1.333652 13 16 0 -0.000021 0.000222 -0.458102 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9955556 5.9926033 3.5948201 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 186.6286760636 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= 4.60D-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= 0.896419 -0.000054 -0.000032 0.443207 Ang= -52.62 deg. 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 canonical form, NReq=18960550. 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) = -517.680112048 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012854490 0.007902052 -0.013801596 2 1 -0.001004613 -0.000009563 0.003698721 3 1 -0.001036379 -0.003190785 0.001852890 4 1 -0.005773649 -0.002663667 0.004632380 5 6 0.012901282 0.007971850 0.013735745 6 1 -0.001034994 -0.003193620 -0.001839619 7 1 -0.001004104 -0.000010894 -0.003711577 8 1 -0.005814461 -0.002655155 -0.004628099 9 6 0.012808792 -0.015957422 0.000002607 10 1 -0.001019659 0.003206836 -0.001824644 11 1 -0.001001219 0.003236451 0.001826965 12 1 -0.005799749 0.005303053 -0.000025245 13 16 -0.015075737 0.000060867 0.000081473 ------------------------------------------------------------------- Cartesian Forces: Max 0.015957422 RMS 0.006712087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006257004 RMS 0.003404416 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=-7.21D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0968D+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 0.05980 0.09319 Eigenvalues --- 0.09320 0.09320 0.09914 0.09914 0.09954 Eigenvalues --- 0.14556 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16494 0.16501 Eigenvalues --- 0.17585 0.31905 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37400 Eigenvalues --- 0.38665 0.87536 0.87536 RFO step: Lambda=-2.67488896D-03 EMin= 4.73553401D-02 Quartic linear search produced a step of 0.49127. Iteration 1 RMS(Cart)= 0.04937040 RMS(Int)= 0.00277904 Iteration 2 RMS(Cart)= 0.00310589 RMS(Int)= 0.00136751 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00136751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 -0.00268 0.00185 -0.00852 -0.00667 2.06590 R2 2.07256 -0.00266 0.00184 -0.00843 -0.00659 2.06598 R3 2.08273 -0.00594 -0.00582 -0.01343 -0.01926 2.06347 R4 3.38714 0.00577 0.05561 0.00029 0.05590 3.44303 R5 2.07257 -0.00267 0.00185 -0.00848 -0.00663 2.06594 R6 2.07259 -0.00268 0.00185 -0.00853 -0.00668 2.06591 R7 2.08278 -0.00598 -0.00580 -0.01360 -0.01940 2.06337 R8 3.38711 0.00575 0.05561 0.00026 0.05586 3.44298 R9 2.07257 -0.00266 0.00183 -0.00844 -0.00661 2.06596 R10 2.07258 -0.00268 0.00184 -0.00851 -0.00667 2.06592 R11 2.08271 -0.00597 -0.00576 -0.01360 -0.01936 2.06335 R12 3.38696 0.00581 0.05562 0.00034 0.05595 3.44291 A1 1.88888 0.00206 0.01239 0.00475 0.01571 1.90459 A2 1.90177 0.00433 0.01869 0.02021 0.03839 1.94016 A3 1.88521 -0.00207 -0.02632 0.00469 -0.02251 1.86270 A4 1.90158 0.00434 0.01857 0.02034 0.03838 1.93996 A5 1.88517 -0.00210 -0.02633 0.00434 -0.02287 1.86230 A6 1.99848 -0.00626 0.00486 -0.05213 -0.04778 1.95070 A7 1.88897 0.00206 0.01244 0.00469 0.01569 1.90466 A8 1.90151 0.00434 0.01853 0.02048 0.03850 1.94001 A9 1.88523 -0.00208 -0.02628 0.00463 -0.02253 1.86270 A10 1.90169 0.00434 0.01864 0.02021 0.03833 1.94002 A11 1.88525 -0.00211 -0.02632 0.00426 -0.02295 1.86230 A12 1.99846 -0.00625 0.00486 -0.05209 -0.04774 1.95072 A13 1.88871 0.00209 0.01244 0.00489 0.01589 1.90460 A14 1.90146 0.00432 0.01845 0.02040 0.03835 1.93982 A15 1.88507 -0.00208 -0.02652 0.00484 -0.02256 1.86251 A16 1.90172 0.00430 0.01857 0.01989 0.03794 1.93966 A17 1.88559 -0.00213 -0.02628 0.00406 -0.02310 1.86250 A18 1.99854 -0.00619 0.00519 -0.05189 -0.04719 1.95134 A19 1.85193 -0.00190 -0.02528 -0.01765 -0.04759 1.80434 A20 1.85250 -0.00191 -0.02487 -0.01810 -0.04764 1.80486 A21 1.85184 -0.00180 -0.02518 -0.01692 -0.04679 1.80505 D1 3.10442 -0.00196 -0.01941 -0.02277 -0.04168 3.06274 D2 1.13937 0.00172 0.03529 0.01181 0.04577 1.18514 D3 -1.13946 -0.00174 -0.03533 -0.01241 -0.04642 -1.18588 D4 -3.10451 0.00194 0.01937 0.02217 0.04104 -3.06347 D5 0.98234 -0.00185 -0.02745 -0.01763 -0.04416 0.93818 D6 -0.98270 0.00182 0.02724 0.01695 0.04329 -0.93941 D7 1.13730 0.00179 0.03519 0.01302 0.04690 1.18419 D8 3.10280 -0.00196 -0.01929 -0.02236 -0.04116 3.06164 D9 -3.10642 0.00200 0.01934 0.02324 0.04209 -3.06433 D10 -1.14092 -0.00175 -0.03514 -0.01214 -0.04597 -1.18689 D11 -0.98444 0.00188 0.02733 0.01782 0.04425 -0.94019 D12 0.98106 -0.00187 -0.02716 -0.01756 -0.04381 0.93725 D13 3.10425 -0.00197 -0.01940 -0.02257 -0.04150 3.06276 D14 1.13915 0.00177 0.03536 0.01251 0.04655 1.18570 D15 -1.13968 -0.00175 -0.03537 -0.01210 -0.04616 -1.18584 D16 -3.10478 0.00200 0.01939 0.02298 0.04189 -3.06289 D17 0.98264 -0.00189 -0.02722 -0.01797 -0.04428 0.93836 D18 -0.98246 0.00185 0.02754 0.01711 0.04376 -0.93870 Item Value Threshold Converged? Maximum Force 0.006257 0.000450 NO RMS Force 0.003404 0.000300 NO Maximum Displacement 0.188607 0.001800 NO RMS Displacement 0.051300 0.001200 NO Predicted change in Energy=-2.538940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281742 0.612568 -1.429584 2 1 0 -0.085223 0.101149 -2.323412 3 1 0 -0.082952 1.643212 -1.431473 4 1 0 1.371927 0.580470 -1.376645 5 6 0 0.284348 0.610940 1.429703 6 1 0 -0.078736 1.642131 1.432767 7 1 0 -0.082502 0.099309 2.323465 8 1 0 1.374383 0.577150 1.375775 9 6 0 0.278826 -1.865217 -0.001545 10 1 0 -0.086967 -2.382822 0.889240 11 1 0 -0.088827 -2.381658 -0.892211 12 1 0 1.369091 -1.805932 -0.002748 13 16 0 -0.488727 -0.212880 0.000312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093225 0.000000 3 H 1.093267 1.781438 0.000000 4 H 1.091942 1.802610 1.802526 0.000000 5 C 2.859289 3.805567 3.063792 3.009874 0.000000 6 H 3.063168 4.059994 2.864243 3.335317 1.093249 7 H 3.805455 4.646878 4.059950 4.004709 1.093232 8 H 3.010840 4.005123 3.337807 2.752423 1.091891 9 C 2.859847 3.064343 3.805871 3.011172 2.860045 10 H 3.805949 4.060942 4.647007 4.005460 3.064732 11 H 3.064552 2.865778 4.060840 3.338066 3.806072 12 H 3.011201 3.337285 4.005781 2.753637 3.011620 13 S 1.821974 2.379312 2.379021 2.446927 1.821945 6 7 8 9 10 6 H 0.000000 7 H 1.781476 0.000000 8 H 1.802494 1.802488 0.000000 9 C 3.806125 3.065223 3.010384 0.000000 10 H 4.061494 2.866704 3.336718 1.093260 0.000000 11 H 4.647204 4.061503 4.004908 1.093237 1.781452 12 H 4.005752 3.338913 2.753077 1.091877 1.802374 13 S 2.379303 2.378974 2.446880 1.821911 2.379128 11 12 13 11 H 0.000000 12 H 1.802257 0.000000 13 S 2.379100 2.447308 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663060 1.511972 0.261576 2 1 0 -0.055032 2.343849 -0.103696 3 1 0 -1.686472 1.628360 -0.104915 4 1 0 -0.639029 1.455043 1.351768 5 6 0 -0.978426 -1.329872 0.261628 6 1 0 -2.002932 -1.218346 -0.103258 7 1 0 -0.568358 -2.274589 -0.105127 8 1 0 -0.940865 -1.280780 1.351768 9 6 0 1.641142 -0.181951 0.261709 10 1 0 2.057474 -1.124373 -0.103976 11 1 0 2.253812 0.646227 -0.104246 12 1 0 1.580356 -0.174940 1.351870 13 16 0 0.000194 -0.000084 -0.508729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8994745 5.8964569 3.6354783 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 185.7158231444 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= 4.41D-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= 0.938775 0.000063 0.000045 0.344530 Ang= 40.31 deg. 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 canonical form, NReq=18960550. 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) = -517.683098411 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001627431 0.000855474 -0.001387312 2 1 0.000781973 0.000564443 0.000496118 3 1 0.000800356 -0.000737927 -0.000237800 4 1 -0.000637873 -0.000656090 0.001107268 5 6 -0.001613329 0.000756507 0.001436381 6 1 0.000783019 -0.000752104 0.000204766 7 1 0.000795880 0.000573267 -0.000490762 8 1 -0.000523187 -0.000598558 -0.001080098 9 6 -0.001658683 -0.001636695 -0.000003092 10 1 0.000784478 0.000162982 -0.000754332 11 1 0.000766723 0.000176037 0.000744447 12 1 -0.000513194 0.001260449 -0.000002775 13 16 0.001861266 0.000032216 -0.000032809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861266 RMS 0.000911175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476878 RMS 0.000825736 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=-2.54D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.4270D+00 8.0351D-01 Trust test= 1.18D+00 RLast= 2.68D-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 0.05327 0.09633 Eigenvalues --- 0.09636 0.09636 0.10117 0.10117 0.10198 Eigenvalues --- 0.14562 0.15684 0.15692 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18002 0.32223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.38400 0.87536 0.87536 RFO step: Lambda=-1.91177924D-04 EMin= 4.73550915D-02 Quartic linear search produced a step of 0.10390. Iteration 1 RMS(Cart)= 0.01509211 RMS(Int)= 0.00018945 Iteration 2 RMS(Cart)= 0.00016470 RMS(Int)= 0.00010311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06590 -0.00093 -0.00069 -0.00205 -0.00275 2.06315 R2 2.06598 -0.00097 -0.00068 -0.00217 -0.00285 2.06312 R3 2.06347 -0.00056 -0.00200 -0.00033 -0.00233 2.06114 R4 3.44303 -0.00025 0.00581 -0.00200 0.00380 3.44684 R5 2.06594 -0.00096 -0.00069 -0.00215 -0.00284 2.06310 R6 2.06591 -0.00094 -0.00069 -0.00207 -0.00276 2.06314 R7 2.06337 -0.00046 -0.00202 -0.00002 -0.00203 2.06134 R8 3.44298 -0.00021 0.00580 -0.00194 0.00386 3.44684 R9 2.06596 -0.00095 -0.00069 -0.00212 -0.00281 2.06315 R10 2.06592 -0.00095 -0.00069 -0.00212 -0.00281 2.06311 R11 2.06335 -0.00044 -0.00201 0.00003 -0.00198 2.06137 R12 3.44291 -0.00022 0.00581 -0.00197 0.00384 3.44675 A1 1.90459 -0.00015 0.00163 0.00086 0.00241 1.90700 A2 1.94016 0.00026 0.00399 -0.00155 0.00237 1.94253 A3 1.86270 0.00109 -0.00234 0.00827 0.00586 1.86856 A4 1.93996 0.00027 0.00399 -0.00145 0.00247 1.94244 A5 1.86230 0.00110 -0.00238 0.00842 0.00598 1.86828 A6 1.95070 -0.00248 -0.00496 -0.01361 -0.01864 1.93206 A7 1.90466 -0.00014 0.00163 0.00081 0.00236 1.90702 A8 1.94001 0.00025 0.00400 -0.00166 0.00228 1.94228 A9 1.86270 0.00098 -0.00234 0.00751 0.00510 1.86780 A10 1.94002 0.00024 0.00398 -0.00147 0.00245 1.94247 A11 1.86230 0.00110 -0.00238 0.00843 0.00599 1.86829 A12 1.95072 -0.00236 -0.00496 -0.01273 -0.01775 1.93298 A13 1.90460 -0.00014 0.00165 0.00083 0.00240 1.90701 A14 1.93982 0.00026 0.00398 -0.00152 0.00241 1.94222 A15 1.86251 0.00106 -0.00234 0.00809 0.00568 1.86819 A16 1.93966 0.00027 0.00394 -0.00140 0.00248 1.94214 A17 1.86250 0.00104 -0.00240 0.00798 0.00552 1.86801 A18 1.95134 -0.00240 -0.00490 -0.01309 -0.01805 1.93329 A19 1.80434 -0.00029 -0.00494 -0.00188 -0.00718 1.79716 A20 1.80486 -0.00032 -0.00495 -0.00203 -0.00734 1.79752 A21 1.80505 -0.00030 -0.00486 -0.00202 -0.00724 1.79782 D1 3.06274 -0.00071 -0.00433 -0.00619 -0.01046 3.05227 D2 1.18514 -0.00018 0.00476 -0.00274 0.00193 1.18708 D3 -1.18588 0.00018 -0.00482 0.00291 -0.00183 -1.18771 D4 -3.06347 0.00071 0.00426 0.00636 0.01056 -3.05291 D5 0.93818 -0.00025 -0.00459 -0.00153 -0.00604 0.93213 D6 -0.93941 0.00027 0.00450 0.00192 0.00635 -0.93306 D7 1.18419 -0.00017 0.00487 -0.00274 0.00206 1.18625 D8 3.06164 -0.00070 -0.00428 -0.00620 -0.01042 3.05122 D9 -3.06433 0.00069 0.00437 0.00594 0.01025 -3.05408 D10 -1.18689 0.00015 -0.00478 0.00248 -0.00222 -1.18911 D11 -0.94019 0.00029 0.00460 0.00202 0.00654 -0.93365 D12 0.93725 -0.00024 -0.00455 -0.00144 -0.00593 0.93132 D13 3.06276 -0.00069 -0.00431 -0.00607 -0.01032 3.05244 D14 1.18570 -0.00017 0.00484 -0.00271 0.00204 1.18774 D15 -1.18584 0.00017 -0.00480 0.00270 -0.00202 -1.18785 D16 -3.06289 0.00069 0.00435 0.00605 0.01034 -3.05255 D17 0.93836 -0.00026 -0.00460 -0.00164 -0.00617 0.93218 D18 -0.93870 0.00026 0.00455 0.00171 0.00619 -0.93251 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.055152 0.001800 NO RMS Displacement 0.015137 0.001200 NO Predicted change in Energy=-1.228089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278351 0.611082 -1.427043 2 1 0 -0.078114 0.102540 -2.324976 3 1 0 -0.075564 1.643863 -1.433534 4 1 0 1.365448 0.565383 -1.351015 5 6 0 0.281113 0.609429 1.427288 6 1 0 -0.071892 1.642505 1.434355 7 1 0 -0.075224 0.100868 2.325258 8 1 0 1.368245 0.562974 1.350726 9 6 0 0.275568 -1.862295 -0.001644 10 1 0 -0.079764 -2.384883 0.888643 11 1 0 -0.081856 -2.383447 -0.891907 12 1 0 1.363037 -1.776747 -0.002911 13 16 0 -0.502965 -0.212855 0.000404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091772 0.000000 3 H 1.091758 1.780548 0.000000 4 H 1.090710 1.801859 1.801790 0.000000 5 C 2.854333 3.803349 3.062936 2.982732 0.000000 6 H 3.061715 4.062523 2.867891 3.314276 1.091745 7 H 3.803301 4.650235 4.063170 3.975713 1.091769 8 H 2.984323 3.976775 3.317380 2.701743 1.090815 9 C 2.854709 3.063256 3.803518 2.983666 2.855047 10 H 3.803479 4.063818 4.650088 3.976024 3.063702 11 H 3.063221 2.869466 4.063573 3.316786 3.803645 12 H 2.984363 3.316718 3.977038 2.702399 2.984940 13 S 1.823987 2.384819 2.384586 2.433712 1.823987 6 7 8 9 10 6 H 0.000000 7 H 1.780552 0.000000 8 H 1.801770 1.801904 0.000000 9 C 3.803477 3.064561 2.984087 0.000000 10 H 4.064199 2.871035 3.316641 1.091773 0.000000 11 H 4.649718 4.064728 3.976631 1.091751 1.780551 12 H 3.976938 3.318796 2.703083 1.090830 1.801769 13 S 2.384198 2.384603 2.434483 1.823943 2.384486 11 12 13 11 H 0.000000 12 H 1.801698 0.000000 13 S 2.384328 2.434694 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460061 1.582528 0.264392 2 1 0 0.249103 2.333001 -0.090350 3 1 0 -1.460660 1.835950 -0.091293 4 1 0 -0.435927 1.497230 1.351494 5 6 0 -1.140936 -1.189407 0.264465 6 1 0 -2.145065 -0.949079 -0.090323 7 1 0 -0.861158 -2.182750 -0.091844 8 1 0 -1.079584 -1.126722 1.351747 9 6 0 1.600760 -0.392917 0.264520 10 1 0 1.895994 -1.382152 -0.090751 11 1 0 2.320336 0.347095 -0.091167 12 1 0 1.515935 -0.371780 1.351841 13 16 0 0.000153 -0.000126 -0.516851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8987859 5.8960200 3.6506088 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 185.7811190080 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= 4.37D-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= 0.997877 -0.000011 -0.000009 0.065122 Ang= -7.47 deg. 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 canonical form, NReq=18960550. 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) = -517.683270448 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133631 -0.000256605 0.000376322 2 1 0.000380482 -0.000061569 0.000012099 3 1 0.000378344 0.000016804 0.000050443 4 1 0.000329519 0.000000997 -0.000029671 5 6 -0.001149124 -0.000208874 -0.000365000 6 1 0.000380004 0.000058002 -0.000005337 7 1 0.000384298 -0.000040155 0.000009282 8 1 0.000189444 -0.000005763 -0.000003236 9 6 -0.001099681 0.000334714 0.000034956 10 1 0.000370376 0.000037447 0.000029932 11 1 0.000370839 -0.000016448 -0.000047647 12 1 0.000284851 0.000034455 -0.000002140 13 16 0.000314278 0.000106995 -0.000060003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149124 RMS 0.000376401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491398 RMS 0.000229274 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= -1.72D-04 DEPred=-1.23D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 1.4270D+00 1.4700D-01 Trust test= 1.40D+00 RLast= 4.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04720 0.04736 0.04736 0.04810 0.09206 Eigenvalues --- 0.09715 0.09718 0.09720 0.10086 0.10088 Eigenvalues --- 0.15566 0.15571 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16210 Eigenvalues --- 0.17232 0.32443 0.37055 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37266 Eigenvalues --- 0.38980 0.87536 0.87538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.67564403D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19621 -0.19621 Iteration 1 RMS(Cart)= 0.00485174 RMS(Int)= 0.00001597 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06315 -0.00011 -0.00054 -0.00003 -0.00057 2.06258 R2 2.06312 -0.00010 -0.00056 0.00000 -0.00056 2.06257 R3 2.06114 0.00032 -0.00046 0.00115 0.00069 2.06184 R4 3.44684 -0.00049 0.00075 -0.00178 -0.00104 3.44580 R5 2.06310 -0.00008 -0.00056 0.00008 -0.00048 2.06262 R6 2.06314 -0.00010 -0.00054 0.00000 -0.00054 2.06260 R7 2.06134 0.00020 -0.00040 0.00074 0.00034 2.06168 R8 3.44684 -0.00044 0.00076 -0.00172 -0.00096 3.44587 R9 2.06315 -0.00012 -0.00055 -0.00006 -0.00061 2.06254 R10 2.06311 -0.00007 -0.00055 0.00009 -0.00046 2.06265 R11 2.06137 0.00029 -0.00039 0.00100 0.00062 2.06199 R12 3.44675 -0.00039 0.00075 -0.00165 -0.00089 3.44586 A1 1.90700 0.00010 0.00047 0.00168 0.00214 1.90913 A2 1.94253 -0.00023 0.00047 -0.00233 -0.00187 1.94067 A3 1.86856 0.00025 0.00115 0.00102 0.00216 1.87072 A4 1.94244 -0.00023 0.00049 -0.00228 -0.00179 1.94065 A5 1.86828 0.00025 0.00117 0.00104 0.00220 1.87048 A6 1.93206 -0.00010 -0.00366 0.00115 -0.00251 1.92956 A7 1.90702 0.00005 0.00046 0.00150 0.00195 1.90897 A8 1.94228 -0.00024 0.00045 -0.00234 -0.00190 1.94039 A9 1.86780 0.00037 0.00100 0.00206 0.00305 1.87086 A10 1.94247 -0.00023 0.00048 -0.00246 -0.00198 1.94049 A11 1.86829 0.00031 0.00117 0.00146 0.00262 1.87091 A12 1.93298 -0.00022 -0.00348 0.00012 -0.00336 1.92961 A13 1.90701 0.00007 0.00047 0.00154 0.00200 1.90901 A14 1.94222 -0.00020 0.00047 -0.00211 -0.00164 1.94059 A15 1.86819 0.00028 0.00111 0.00128 0.00239 1.87058 A16 1.94214 -0.00021 0.00049 -0.00222 -0.00174 1.94040 A17 1.86801 0.00032 0.00108 0.00164 0.00272 1.87073 A18 1.93329 -0.00022 -0.00354 0.00017 -0.00338 1.92991 A19 1.79716 -0.00011 -0.00141 -0.00106 -0.00250 1.79466 A20 1.79752 -0.00019 -0.00144 -0.00168 -0.00314 1.79438 A21 1.79782 -0.00017 -0.00142 -0.00154 -0.00298 1.79484 D1 3.05227 -0.00032 -0.00205 -0.00259 -0.00465 3.04763 D2 1.18708 -0.00003 0.00038 -0.00009 0.00028 1.18736 D3 -1.18771 0.00005 -0.00036 0.00038 0.00004 -1.18768 D4 -3.05291 0.00033 0.00207 0.00289 0.00496 -3.04795 D5 0.93213 -0.00013 -0.00119 -0.00107 -0.00225 0.92989 D6 -0.93306 0.00015 0.00125 0.00144 0.00268 -0.93038 D7 1.18625 -0.00004 0.00040 -0.00022 0.00018 1.18643 D8 3.05122 -0.00034 -0.00204 -0.00283 -0.00487 3.04635 D9 -3.05408 0.00036 0.00201 0.00329 0.00530 -3.04878 D10 -1.18911 0.00006 -0.00044 0.00068 0.00025 -1.18886 D11 -0.93365 0.00014 0.00128 0.00127 0.00255 -0.93109 D12 0.93132 -0.00015 -0.00116 -0.00134 -0.00250 0.92883 D13 3.05244 -0.00032 -0.00202 -0.00293 -0.00495 3.04749 D14 1.18774 -0.00008 0.00040 -0.00078 -0.00039 1.18735 D15 -1.18785 0.00007 -0.00040 0.00032 -0.00006 -1.18791 D16 -3.05255 0.00030 0.00203 0.00247 0.00450 -3.04805 D17 0.93218 -0.00012 -0.00121 -0.00126 -0.00246 0.92972 D18 -0.93251 0.00011 0.00121 0.00089 0.00210 -0.93042 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.016844 0.001800 NO RMS Displacement 0.004861 0.001200 NO Predicted change in Energy=-1.211718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276628 0.609723 -1.425207 2 1 0 -0.075491 0.101628 -2.324738 3 1 0 -0.072421 1.643839 -1.433109 4 1 0 1.363631 0.560970 -1.344595 5 6 0 0.278996 0.608225 1.425462 6 1 0 -0.068815 1.642777 1.434618 7 1 0 -0.072447 0.100064 2.325234 8 1 0 1.365785 0.558527 1.343681 9 6 0 0.273722 -1.859714 -0.001714 10 1 0 -0.076737 -2.384097 0.889051 11 1 0 -0.078867 -2.383097 -0.892298 12 1 0 1.361002 -1.767834 -0.003067 13 16 0 -0.508603 -0.212592 0.000325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091469 0.000000 3 H 1.091463 1.781411 0.000000 4 H 1.091078 1.800762 1.800745 0.000000 5 C 2.850670 3.800828 3.060623 2.975211 0.000000 6 H 3.060250 4.062996 2.867729 3.308509 1.091492 7 H 3.800975 4.649973 4.063051 3.967669 1.091481 8 H 2.975840 3.967787 3.310121 2.688278 1.090994 9 C 2.850344 3.060270 3.800472 2.975053 2.850892 10 H 3.800476 4.062914 4.649378 3.967020 3.060764 11 H 3.060611 2.868057 4.063093 3.309517 3.801064 12 H 2.975084 3.308860 3.967270 2.687570 2.976086 13 S 1.823439 2.385841 2.385650 2.431557 1.823477 6 7 8 9 10 6 H 0.000000 7 H 1.781341 0.000000 8 H 1.800540 1.800596 0.000000 9 C 3.801030 3.061904 2.974993 0.000000 10 H 4.063671 2.869442 3.308564 1.091449 0.000000 11 H 4.649979 4.064313 3.967339 1.091507 1.781351 12 H 3.967819 3.311315 2.688068 1.091156 1.800763 13 S 2.386002 2.386041 2.431576 1.823472 2.385744 11 12 13 11 H 0.000000 12 H 1.800696 0.000000 13 S 2.385904 2.431915 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453004 1.582143 0.265171 2 1 0 1.453670 1.841147 -0.085383 3 1 0 -0.258952 2.331404 -0.085569 4 1 0 0.426996 1.491752 1.352187 5 6 0 -1.596857 -0.398865 0.265234 6 1 0 -2.321391 0.338863 -0.084284 7 1 0 -1.890645 -1.389613 -0.086102 8 1 0 -1.505376 -0.377145 1.352169 9 6 0 1.144029 -1.183168 0.265171 10 1 0 0.867986 -2.179331 -0.085148 11 1 0 2.148876 -0.941377 -0.085837 12 1 0 1.079312 -1.115452 1.352299 13 16 0 -0.000096 -0.000057 -0.519862 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9034366 5.9012801 3.6601765 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 185.8694400902 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= 4.33D-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= 0.960839 0.000006 -0.000063 0.277108 Ang= 32.18 deg. Keep R1 ints in memory in canonical form, NReq=18960550. 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) = -517.683286869 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377299 -0.000161975 0.000405123 2 1 0.000107836 -0.000086473 -0.000064608 3 1 0.000120408 0.000126919 0.000013464 4 1 0.000167295 0.000053622 -0.000069362 5 6 -0.000392851 -0.000187519 -0.000288240 6 1 0.000094964 0.000107921 -0.000035458 7 1 0.000095465 -0.000103354 0.000043490 8 1 0.000253596 0.000053029 0.000073167 9 6 -0.000363846 0.000396253 0.000001387 10 1 0.000110066 -0.000058783 0.000125946 11 1 0.000102196 -0.000021201 -0.000106808 12 1 0.000040399 -0.000089527 0.000010596 13 16 0.000041772 -0.000028913 -0.000108698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405123 RMS 0.000173827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261003 RMS 0.000103280 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= -1.64D-05 DEPred=-1.21D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.4270D+00 5.2752D-02 Trust test= 1.36D+00 RLast= 1.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04254 0.04736 0.04738 0.04787 0.07801 Eigenvalues --- 0.09729 0.09732 0.09734 0.10069 0.10082 Eigenvalues --- 0.14463 0.15526 0.15645 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16187 Eigenvalues --- 0.18946 0.31329 0.37187 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.38036 Eigenvalues --- 0.39038 0.87528 0.87551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.50280956D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60657 -0.71019 0.10362 Iteration 1 RMS(Cart)= 0.00185348 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 0.00007 -0.00006 0.00019 0.00013 2.06271 R2 2.06257 0.00008 -0.00004 0.00023 0.00019 2.06276 R3 2.06184 0.00015 0.00066 -0.00008 0.00058 2.06242 R4 3.44580 -0.00026 -0.00102 -0.00035 -0.00138 3.44442 R5 2.06262 0.00008 0.00000 0.00017 0.00017 2.06280 R6 2.06260 0.00005 -0.00004 0.00011 0.00007 2.06267 R7 2.06168 0.00024 0.00042 0.00056 0.00097 2.06265 R8 3.44587 -0.00020 -0.00098 -0.00028 -0.00126 3.44461 R9 2.06254 0.00010 -0.00008 0.00034 0.00026 2.06280 R10 2.06265 0.00006 0.00001 0.00009 0.00010 2.06275 R11 2.06199 0.00004 0.00058 -0.00045 0.00013 2.06211 R12 3.44586 -0.00023 -0.00094 -0.00038 -0.00132 3.44454 A1 1.90913 0.00004 0.00105 -0.00002 0.00103 1.91017 A2 1.94067 -0.00011 -0.00138 -0.00011 -0.00149 1.93918 A3 1.87072 0.00003 0.00070 0.00002 0.00072 1.87144 A4 1.94065 -0.00014 -0.00134 -0.00027 -0.00162 1.93903 A5 1.87048 0.00010 0.00072 0.00074 0.00146 1.87194 A6 1.92956 0.00010 0.00041 -0.00032 0.00009 1.92965 A7 1.90897 0.00007 0.00094 0.00029 0.00123 1.91020 A8 1.94039 -0.00012 -0.00139 -0.00014 -0.00152 1.93887 A9 1.87086 0.00004 0.00132 -0.00047 0.00086 1.87171 A10 1.94049 -0.00011 -0.00145 0.00011 -0.00135 1.93915 A11 1.87091 0.00001 0.00097 -0.00037 0.00060 1.87152 A12 1.92961 0.00012 -0.00020 0.00055 0.00035 1.92996 A13 1.90901 0.00003 0.00096 0.00010 0.00106 1.91007 A14 1.94059 -0.00014 -0.00124 -0.00053 -0.00177 1.93882 A15 1.87058 0.00011 0.00086 0.00074 0.00159 1.87217 A16 1.94040 -0.00012 -0.00131 -0.00019 -0.00150 1.93891 A17 1.87073 0.00007 0.00108 0.00017 0.00124 1.87197 A18 1.92991 0.00005 -0.00018 -0.00022 -0.00040 1.92951 A19 1.79466 -0.00011 -0.00077 -0.00091 -0.00168 1.79299 A20 1.79438 0.00001 -0.00114 0.00071 -0.00043 1.79395 A21 1.79484 -0.00008 -0.00106 -0.00029 -0.00135 1.79349 D1 3.04763 -0.00012 -0.00174 -0.00080 -0.00253 3.04509 D2 1.18736 -0.00001 -0.00003 -0.00042 -0.00045 1.18691 D3 -1.18768 -0.00001 0.00021 -0.00043 -0.00022 -1.18790 D4 -3.04795 0.00010 0.00192 -0.00005 0.00186 -3.04608 D5 0.92989 -0.00006 -0.00074 -0.00049 -0.00123 0.92866 D6 -0.93038 0.00005 0.00097 -0.00011 0.00086 -0.92952 D7 1.18643 -0.00002 -0.00011 0.00014 0.00003 1.18646 D8 3.04635 -0.00006 -0.00188 0.00053 -0.00135 3.04499 D9 -3.04878 0.00008 0.00215 0.00005 0.00221 -3.04657 D10 -1.18886 0.00004 0.00038 0.00044 0.00082 -1.18803 D11 -0.93109 0.00003 0.00087 0.00027 0.00114 -0.92995 D12 0.92883 -0.00001 -0.00090 0.00066 -0.00024 0.92859 D13 3.04749 -0.00014 -0.00194 -0.00063 -0.00257 3.04492 D14 1.18735 0.00000 -0.00045 0.00022 -0.00023 1.18712 D15 -1.18791 0.00000 0.00017 -0.00006 0.00012 -1.18780 D16 -3.04805 0.00013 0.00166 0.00079 0.00245 -3.04560 D17 0.92972 -0.00007 -0.00085 -0.00031 -0.00117 0.92855 D18 -0.93042 0.00007 0.00063 0.00054 0.00117 -0.92925 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004945 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-2.324351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275762 0.609529 -1.423843 2 1 0 -0.074010 0.101345 -2.324321 3 1 0 -0.071472 1.644357 -1.432497 4 1 0 1.362987 0.560628 -1.342149 5 6 0 0.278337 0.607420 1.423824 6 1 0 -0.067861 1.642606 1.433590 7 1 0 -0.070967 0.098917 2.324278 8 1 0 1.365566 0.557666 1.341064 9 6 0 0.272509 -1.858651 -0.001385 10 1 0 -0.075729 -2.383993 0.889853 11 1 0 -0.077685 -2.383153 -0.892319 12 1 0 1.359747 -1.765483 -0.002484 13 16 0 -0.510801 -0.212769 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091537 0.000000 3 H 1.091565 1.782202 0.000000 4 H 1.091386 1.800156 1.800084 0.000000 5 C 2.847669 3.798533 3.058787 2.971408 0.000000 6 H 3.057817 4.061701 2.866090 3.304955 1.091585 7 H 3.798599 4.648600 4.062234 3.963848 1.091516 8 H 2.972385 3.964298 3.307358 2.683217 1.091509 9 C 2.848738 3.059033 3.799666 2.973163 2.848291 10 H 3.799725 4.062982 4.649831 3.965164 3.059255 11 H 3.059998 2.867642 4.063578 3.308131 3.799316 12 H 2.972535 3.306301 3.964887 2.684307 2.972284 13 S 1.822711 2.385805 2.386224 2.431188 1.822810 6 7 8 9 10 6 H 0.000000 7 H 1.782221 0.000000 8 H 1.800102 1.800218 0.000000 9 C 3.799184 3.059208 2.972462 0.000000 10 H 4.063152 2.867479 3.306702 1.091586 0.000000 11 H 4.649374 4.062907 3.964769 1.091560 1.782174 12 H 3.964271 3.307076 2.683687 1.091223 1.799837 13 S 2.386148 2.385943 2.431602 1.822773 2.386479 11 12 13 11 H 0.000000 12 H 1.799871 0.000000 13 S 2.386303 2.431023 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079937 1.240053 0.265403 2 1 0 -0.752266 2.221393 -0.082528 3 1 0 -2.096827 1.051608 -0.083793 4 1 0 -1.018181 1.167757 1.352639 5 6 0 -0.534663 -1.554924 0.265219 6 1 0 -1.548393 -1.761520 -0.082959 7 1 0 0.136857 -2.341385 -0.083989 8 1 0 -0.503441 -1.465624 1.352620 9 6 0 1.614265 0.314533 0.265470 10 1 0 2.300555 -0.459671 -0.082631 11 1 0 1.959775 1.289618 -0.082861 12 1 0 1.520767 0.296409 1.352529 13 16 0 0.000198 0.000215 -0.520974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084024 5.9044011 3.6653990 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 185.9289724600 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= 4.31D-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= 0.878793 -0.000051 0.000132 -0.477203 Ang= -57.01 deg. Keep R1 ints in memory in canonical form, NReq=18960550. 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) = -517.683266308 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016691 -0.000103038 0.000036944 2 1 0.000006925 0.000029237 -0.000051597 3 1 -0.000015758 0.000005749 0.000008164 4 1 -0.000040695 -0.000001972 -0.000035709 5 6 0.000063483 -0.000120944 -0.000077696 6 1 -0.000009705 -0.000004451 0.000018929 7 1 0.000000653 0.000001967 0.000045114 8 1 -0.000116293 -0.000034030 -0.000032853 9 6 -0.000022783 -0.000010096 -0.000081557 10 1 -0.000031379 0.000017797 -0.000000818 11 1 -0.000022318 -0.000007919 -0.000008266 12 1 0.000163629 -0.000047594 0.000000010 13 16 0.000007550 0.000275296 0.000179336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275296 RMS 0.000073087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165847 RMS 0.000056194 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= 2.06D-05 DEPred=-2.32D-06 R=-8.85D+00 Trust test=-8.85D+00 RLast= 8.61D-03 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.04101 0.04738 0.04739 0.04774 0.07671 Eigenvalues --- 0.09730 0.09733 0.09764 0.10066 0.10089 Eigenvalues --- 0.13349 0.15529 0.15780 0.15989 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16171 0.17902 Eigenvalues --- 0.18108 0.30560 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37384 0.38544 Eigenvalues --- 0.39041 0.87516 0.88323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.97018997D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61970 0.65771 -0.33418 0.05678 Iteration 1 RMS(Cart)= 0.00032760 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06271 0.00003 -0.00005 0.00012 0.00007 2.06278 R2 2.06276 0.00000 -0.00007 0.00009 0.00002 2.06278 R3 2.06242 -0.00004 0.00010 -0.00015 -0.00004 2.06238 R4 3.44442 0.00000 0.00002 -0.00013 -0.00011 3.44431 R5 2.06280 0.00001 -0.00004 0.00007 0.00003 2.06283 R6 2.06267 0.00003 -0.00002 0.00009 0.00007 2.06273 R7 2.06265 -0.00012 -0.00016 0.00000 -0.00016 2.06250 R8 3.44461 -0.00016 -0.00001 -0.00021 -0.00021 3.44440 R9 2.06280 0.00001 -0.00011 0.00014 0.00003 2.06283 R10 2.06275 0.00001 -0.00001 0.00004 0.00003 2.06278 R11 2.06211 0.00017 0.00024 0.00004 0.00027 2.06239 R12 3.44454 0.00009 0.00004 -0.00008 -0.00004 3.44450 A1 1.91017 -0.00003 0.00006 -0.00017 -0.00011 1.91006 A2 1.93918 -0.00005 -0.00009 -0.00013 -0.00022 1.93896 A3 1.87144 0.00007 -0.00001 0.00028 0.00027 1.87171 A4 1.93903 0.00000 -0.00002 -0.00003 -0.00005 1.93897 A5 1.87194 -0.00002 -0.00028 0.00022 -0.00006 1.87188 A6 1.92965 0.00003 0.00033 -0.00014 0.00018 1.92983 A7 1.91020 -0.00002 -0.00006 -0.00001 -0.00007 1.91013 A8 1.93887 0.00004 -0.00008 0.00016 0.00008 1.93895 A9 1.87171 -0.00001 0.00023 -0.00027 -0.00004 1.87168 A10 1.93915 0.00002 -0.00018 0.00021 0.00004 1.93918 A11 1.87152 0.00005 0.00016 0.00001 0.00017 1.87169 A12 1.92996 -0.00007 -0.00006 -0.00012 -0.00018 1.92978 A13 1.91007 0.00000 0.00001 -0.00006 -0.00004 1.91002 A14 1.93882 -0.00001 0.00008 -0.00021 -0.00013 1.93869 A15 1.87217 -0.00008 -0.00027 -0.00001 -0.00027 1.87190 A16 1.93891 -0.00002 -0.00005 -0.00003 -0.00008 1.93883 A17 1.87197 0.00000 -0.00003 0.00007 0.00004 1.87201 A18 1.92951 0.00010 0.00024 0.00024 0.00048 1.93000 A19 1.79299 0.00012 0.00035 0.00010 0.00046 1.79344 A20 1.79395 -0.00009 -0.00029 -0.00001 -0.00030 1.79365 A21 1.79349 -0.00003 0.00010 -0.00020 -0.00010 1.79339 D1 3.04509 -0.00001 0.00027 -0.00029 -0.00002 3.04508 D2 1.18691 0.00002 0.00014 -0.00010 0.00004 1.18695 D3 -1.18790 -0.00001 0.00020 -0.00023 -0.00003 -1.18793 D4 -3.04608 0.00001 0.00007 -0.00005 0.00002 -3.04606 D5 0.92866 -0.00001 0.00019 -0.00021 -0.00003 0.92863 D6 -0.92952 0.00001 0.00006 -0.00003 0.00003 -0.92950 D7 1.18646 0.00003 -0.00008 0.00019 0.00011 1.18656 D8 3.04499 -0.00004 -0.00025 0.00015 -0.00010 3.04489 D9 -3.04657 0.00003 0.00005 0.00005 0.00010 -3.04647 D10 -1.18803 -0.00004 -0.00012 0.00001 -0.00011 -1.18814 D11 -0.92995 0.00004 -0.00010 0.00024 0.00014 -0.92981 D12 0.92859 -0.00003 -0.00027 0.00020 -0.00007 0.92852 D13 3.04492 0.00006 0.00019 0.00009 0.00028 3.04520 D14 1.18712 -0.00003 -0.00014 0.00005 -0.00009 1.18703 D15 -1.18780 0.00002 0.00005 0.00006 0.00011 -1.18769 D16 -3.04560 -0.00007 -0.00027 0.00001 -0.00026 -3.04586 D17 0.92855 0.00006 0.00011 0.00021 0.00032 0.92888 D18 -0.92925 -0.00003 -0.00022 0.00017 -0.00005 -0.92929 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.668752D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -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) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0915 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0915 -DE/DX = -0.0001 ! ! R8 R(5,13) 1.8228 -DE/DX = -0.0002 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0912 -DE/DX = 0.0002 ! ! R12 R(9,13) 1.8228 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.4445 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.1069 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2254 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 111.0981 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2541 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5608 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4464 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0888 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2413 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.1049 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2299 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5786 -DE/DX = -0.0001 ! ! A13 A(10,9,11) 109.4387 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0859 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2674 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 111.0911 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2561 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.553 -DE/DX = 0.0001 ! ! A19 A(1,13,5) 102.7305 -DE/DX = 0.0001 ! ! A20 A(1,13,9) 102.7858 -DE/DX = -0.0001 ! ! A21 A(5,13,9) 102.7594 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.471 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 68.0049 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0616 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -174.5278 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.2083 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -53.2578 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 67.9789 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 174.4653 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -174.5557 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -68.0693 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.2822 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.2042 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 174.461 -DE/DX = 0.0001 ! ! D14 D(10,9,13,5) 68.017 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -68.0558 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -174.4999 -DE/DX = -0.0001 ! ! D17 D(12,9,13,1) 53.2022 -DE/DX = 0.0001 ! ! D18 D(12,9,13,5) -53.2418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275762 0.609529 -1.423843 2 1 0 -0.074010 0.101345 -2.324321 3 1 0 -0.071472 1.644357 -1.432497 4 1 0 1.362987 0.560628 -1.342149 5 6 0 0.278337 0.607420 1.423824 6 1 0 -0.067861 1.642606 1.433590 7 1 0 -0.070967 0.098917 2.324278 8 1 0 1.365566 0.557666 1.341064 9 6 0 0.272509 -1.858651 -0.001385 10 1 0 -0.075729 -2.383993 0.889853 11 1 0 -0.077685 -2.383153 -0.892319 12 1 0 1.359747 -1.765483 -0.002484 13 16 0 -0.510801 -0.212769 0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091537 0.000000 3 H 1.091565 1.782202 0.000000 4 H 1.091386 1.800156 1.800084 0.000000 5 C 2.847669 3.798533 3.058787 2.971408 0.000000 6 H 3.057817 4.061701 2.866090 3.304955 1.091585 7 H 3.798599 4.648600 4.062234 3.963848 1.091516 8 H 2.972385 3.964298 3.307358 2.683217 1.091509 9 C 2.848738 3.059033 3.799666 2.973163 2.848291 10 H 3.799725 4.062982 4.649831 3.965164 3.059255 11 H 3.059998 2.867642 4.063578 3.308131 3.799316 12 H 2.972535 3.306301 3.964887 2.684307 2.972284 13 S 1.822711 2.385805 2.386224 2.431188 1.822810 6 7 8 9 10 6 H 0.000000 7 H 1.782221 0.000000 8 H 1.800102 1.800218 0.000000 9 C 3.799184 3.059208 2.972462 0.000000 10 H 4.063152 2.867479 3.306702 1.091586 0.000000 11 H 4.649374 4.062907 3.964769 1.091560 1.782174 12 H 3.964271 3.307076 2.683687 1.091223 1.799837 13 S 2.386148 2.385943 2.431602 1.822773 2.386479 11 12 13 11 H 0.000000 12 H 1.799871 0.000000 13 S 2.386303 2.431023 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079937 1.240053 0.265403 2 1 0 -0.752266 2.221393 -0.082528 3 1 0 -2.096827 1.051608 -0.083793 4 1 0 -1.018181 1.167757 1.352639 5 6 0 -0.534663 -1.554924 0.265219 6 1 0 -1.548393 -1.761520 -0.082959 7 1 0 0.136857 -2.341385 -0.083989 8 1 0 -0.503441 -1.465624 1.352620 9 6 0 1.614265 0.314533 0.265470 10 1 0 2.300555 -0.459671 -0.082631 11 1 0 1.959775 1.289618 -0.082861 12 1 0 1.520767 0.296409 1.352529 13 16 0 0.000198 0.000215 -0.520974 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084024 5.9044011 3.6653990 ********************************************************************** 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 -- -89.16706 -10.41827 -10.41827 -10.41826 -8.22558 Alpha occ. eigenvalues -- -6.18819 -6.18819 -6.18207 -1.06901 -0.92095 Alpha occ. eigenvalues -- -0.92089 -0.81207 -0.66849 -0.66215 -0.66213 Alpha occ. eigenvalues -- -0.62224 -0.62218 -0.60271 -0.58067 -0.58055 Alpha occ. eigenvalues -- -0.51508 Alpha virt. eigenvalues -- -0.17632 -0.17617 -0.13434 -0.09934 -0.05807 Alpha virt. eigenvalues -- -0.05805 -0.05749 -0.02778 -0.02774 -0.00496 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16090 0.17615 0.17623 Alpha virt. eigenvalues -- 0.23365 0.23368 0.25264 0.37264 0.39644 Alpha virt. eigenvalues -- 0.39648 0.45541 0.48789 0.48791 0.56395 Alpha virt. eigenvalues -- 0.58584 0.59308 0.59316 0.65038 0.65043 Alpha virt. eigenvalues -- 0.65522 0.66943 0.71065 0.71066 0.71727 Alpha virt. eigenvalues -- 0.71731 0.71844 0.80385 0.80389 1.09283 Alpha virt. eigenvalues -- 1.10779 1.10803 1.21617 1.24088 1.24093 Alpha virt. eigenvalues -- 1.31730 1.31735 1.39909 1.74934 1.81890 Alpha virt. eigenvalues -- 1.81895 1.82555 1.82575 1.84382 1.84392 Alpha virt. eigenvalues -- 1.87301 1.87317 1.89734 1.91305 1.91313 Alpha virt. eigenvalues -- 2.14997 2.15003 2.15227 2.15338 2.16393 Alpha virt. eigenvalues -- 2.16397 2.38453 2.42210 2.42233 2.59530 Alpha virt. eigenvalues -- 2.59533 2.62135 2.63307 2.63883 2.63893 Alpha virt. eigenvalues -- 2.93737 2.99013 2.99022 3.18699 3.20244 Alpha virt. eigenvalues -- 3.20255 3.21847 3.22605 3.22623 3.70234 Alpha virt. eigenvalues -- 4.20635 4.23990 4.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162827 0.381893 0.381905 0.376172 -0.030114 -0.000573 2 H 0.381893 0.462133 -0.014788 -0.018441 0.002101 0.000001 3 H 0.381905 -0.014788 0.462020 -0.018456 -0.000573 0.001496 4 H 0.376172 -0.018441 -0.018456 0.492216 -0.004100 -0.000283 5 C -0.030114 0.002101 -0.000573 -0.004100 5.162820 0.381883 6 H -0.000573 0.000001 0.001496 -0.000283 0.381883 0.462138 7 H 0.002100 -0.000053 0.000001 0.000005 0.381908 -0.014788 8 H -0.004095 0.000005 -0.000282 0.004020 0.376170 -0.018463 9 C -0.030056 -0.000571 0.002095 -0.004090 -0.030081 0.002097 10 H 0.002095 0.000001 -0.000052 0.000005 -0.000572 0.000001 11 H -0.000571 0.001493 0.000001 -0.000282 0.002097 -0.000052 12 H -0.004093 -0.000283 0.000005 0.004014 -0.004095 0.000005 13 S 0.250566 -0.030622 -0.030577 -0.032211 0.250574 -0.030596 7 8 9 10 11 12 1 C 0.002100 -0.004095 -0.030056 0.002095 -0.000571 -0.004093 2 H -0.000053 0.000005 -0.000571 0.000001 0.001493 -0.000283 3 H 0.000001 -0.000282 0.002095 -0.000052 0.000001 0.000005 4 H 0.000005 0.004020 -0.004090 0.000005 -0.000282 0.004014 5 C 0.381908 0.376170 -0.030081 -0.000572 0.002097 -0.004095 6 H -0.014788 -0.018463 0.002097 0.000001 -0.000052 0.000005 7 H 0.462111 -0.018446 -0.000569 0.001492 0.000000 -0.000283 8 H -0.018446 0.492221 -0.004096 -0.000282 0.000005 0.004017 9 C -0.000569 -0.004096 5.162854 0.381888 0.381896 0.376165 10 H 0.001492 -0.000282 0.381888 0.462023 -0.014790 -0.018461 11 H 0.000000 0.000005 0.381896 -0.014790 0.462037 -0.018453 12 H -0.000283 0.004017 0.376165 -0.018461 -0.018453 0.492230 13 S -0.030617 -0.032194 0.250602 -0.030560 -0.030573 -0.032209 13 1 C 0.250566 2 H -0.030622 3 H -0.030577 4 H -0.032211 5 C 0.250574 6 H -0.030596 7 H -0.030617 8 H -0.032194 9 C 0.250602 10 H -0.030560 11 H -0.030573 12 H -0.032209 13 S 14.971516 Mulliken charges: 1 1 C -0.488057 2 H 0.217131 3 H 0.217205 4 H 0.201433 5 C -0.488018 6 H 0.217135 7 H 0.217136 8 H 0.201422 9 C -0.488135 10 H 0.217213 11 H 0.217193 12 H 0.201440 13 S 0.556901 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147711 5 C 0.147675 9 C 0.147712 13 S 0.556901 Electronic spatial extent (au): = 414.0222 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.9654 Tot= 0.9654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8822 YY= -22.8937 ZZ= -30.6376 XY= 0.0001 XZ= 0.0001 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5890 YY= 2.5775 ZZ= -5.1665 XY= 0.0001 XZ= 0.0001 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5275 YYY= -1.6398 ZZZ= 5.4654 XYY= -2.5162 XXY= 1.6462 XXZ= -0.7825 XZZ= -0.0026 YZZ= -0.0031 YYZ= -0.7853 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2880 YYYY= -194.2191 ZZZZ= -76.3661 XXXY= -0.0039 XXXZ= 2.1723 YYYX= 0.0060 YYYZ= -1.4047 ZZZX= -0.0032 ZZZY= -0.0043 XXYY= -64.7529 XXZZ= -50.5318 YYZZ= -50.5062 XXYZ= 1.4080 YYXZ= -2.1663 ZZXY= -0.0014 N-N= 1.859289724600D+02 E-N=-1.583482512697D+03 KE= 5.151293379073D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27-F eb-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[S(CH3)3]+ Optimi zation\\1,1\C,0.2757623674,0.6095294198,-1.4238428099\H,-0.074010274,0 .1013445832,-2.3243205252\H,-0.0714719556,1.6443569036,-1.4324970124\H ,1.3629868883,0.560627707,-1.3421493863\C,0.2783366353,0.6074203904,1. 4238243123\H,-0.0678614647,1.6426056017,1.433589682\H,-0.0709668599,0. 0989165171,2.3242782337\H,1.3655655058,0.5576658748,1.3410644914\C,0.2 72509213,-1.85865054,-0.001385114\H,-0.0757287581,-2.3839928644,0.8898 53406\H,-0.0776854408,-2.3831529639,-0.8923189817\H,1.3597470716,-1.76 54829035,-0.002484322\S,-0.5108008582,-0.2127693957,0.0000315959\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-517.6832663\RMSD=6.019e-09\RMSF=7.3 09e-05\Dipole=0.379812,-0.0008691,-0.000447\Quadrupole=-3.8411035,1.92 45267,1.9165767,0.0109202,0.0057919,-0.0015616\PG=C01 [X(C3H9S1)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 4 minutes 27.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:30:53 2014.