Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69541/Gau-24170.inp -scrdir=/home/scan-user-1/run/69541/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24171. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654839.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g 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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.30633 2.31612 1.2574 H 0.76367 2.31441 1.25838 H -0.66139 3.32549 1.25643 H -0.6646 1.81285 2.13106 C -0.30636 0.13823 0. H -0.66272 -0.36606 0.87384 H -0.66334 -0.36628 -0.87346 H 0.76364 0.13822 -0.00038 C -2.35967 1.59018 0. H -2.71633 2.59899 0.00026 H -2.71634 1.08601 -0.87378 H -2.71635 1.08556 0.87352 S -0.81967 1.59016 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) 1.54 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) 1.54 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.8889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -60.1111 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.1111 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 59.8889 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 59.9785 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -60.0214 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 179.9786 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 59.9786 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -60.0214 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 179.9786 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9855 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 179.9855 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9855 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -60.0145 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0145 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 59.9855 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 -0.306330 2.316120 1.257405 2 1 0 0.763668 2.314413 1.258383 3 1 0 -0.661386 3.325493 1.256428 4 1 0 -0.664599 1.812852 2.131055 5 6 0 -0.306356 0.138232 0.000000 6 1 0 -0.662721 -0.366057 0.873840 7 1 0 -0.663337 -0.366275 -0.873463 8 1 0 0.763644 0.138219 -0.000378 9 6 0 -2.359672 1.590183 0.000000 10 1 0 -2.716326 2.598993 0.000255 11 1 0 -2.716345 1.086005 -0.873779 12 1 0 -2.716345 1.085563 0.873524 13 16 0 -0.819672 1.590164 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 2.514809 2.732077 3.444313 2.733878 0.000000 6 H 2.732803 3.060618 3.711323 2.515599 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 2.732860 3.711365 2.515660 3.060704 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063781 2.513961 2.732861 13 S 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 S 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 S 2.148263 2.148263 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 0.367161 1.227676 -0.702630 2 1 0 1.264252 1.174798 -1.283434 3 1 0 -0.410050 1.674569 -1.286694 4 1 0 0.542295 1.820099 0.171019 5 6 0 1.062325 -0.836287 0.554775 6 1 0 1.239591 -0.244222 1.428237 7 1 0 0.767156 -1.822585 0.846307 8 1 0 1.958246 -0.889668 -0.027785 9 6 0 -1.347041 -0.115718 0.554775 10 1 0 -2.124990 0.332127 -0.027575 11 1 0 -1.642194 -1.102177 0.845780 12 1 0 -1.169963 0.475935 1.428553 13 16 0 -0.057438 -0.192056 -0.283495 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8213218 7.8213191 4.5933773 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.4470078057 Hartrees. Warning! S atom 13 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2476898. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -514.859351581 A.U. after 12 cycles Convg = 0.3587D-08 -V/T = 1.9997 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.51958 -10.34645 -10.34645 -10.34604 -8.18880 Alpha occ. eigenvalues -- -6.15516 -6.15516 -6.14204 -1.22236 -1.00151 Alpha occ. eigenvalues -- -1.00151 -0.80833 -0.74418 -0.72734 -0.72734 Alpha occ. eigenvalues -- -0.65203 -0.65202 -0.62375 -0.62108 -0.62107 Alpha occ. eigenvalues -- -0.48089 Alpha virt. eigenvalues -- -0.09893 -0.07763 -0.07762 -0.06078 -0.05691 Alpha virt. eigenvalues -- -0.05685 -0.00722 -0.00719 0.00971 0.02811 Alpha virt. eigenvalues -- 0.02923 0.02936 0.29683 0.30595 0.30597 Alpha virt. eigenvalues -- 0.35623 0.40234 0.40237 0.55416 0.58126 Alpha virt. eigenvalues -- 0.62664 0.62665 0.69744 0.69757 0.80194 Alpha virt. eigenvalues -- 0.83428 0.83540 0.83543 0.85401 0.85747 Alpha virt. eigenvalues -- 0.89162 0.89165 0.96512 0.96517 1.56187 Alpha virt. eigenvalues -- 1.71165 1.71167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.113661 0.359594 0.359627 0.329657 -0.109779 -0.006193 2 H 0.359594 0.373928 -0.002018 -0.015216 0.000806 -0.000932 3 H 0.359627 -0.002018 0.373918 -0.015261 0.005137 -0.000159 4 H 0.329657 -0.015216 -0.015261 0.478034 -0.006173 0.010849 5 C -0.109779 0.000806 0.005137 -0.006173 6.113626 0.329669 6 H -0.006193 -0.000932 -0.000159 0.010849 0.329669 0.478052 7 H 0.005138 0.000082 -0.000058 -0.000159 0.359615 -0.015237 8 H 0.000817 0.003197 0.000082 -0.000929 0.359611 -0.015243 9 C -0.109761 0.005139 0.000828 -0.006213 -0.109774 -0.006189 10 H 0.000818 0.000081 0.003187 -0.000934 0.005138 -0.000158 11 H 0.005137 -0.000058 0.000081 -0.000158 0.000814 -0.000931 12 H -0.006196 -0.000158 -0.000931 0.010886 -0.006196 0.010865 13 S 0.063132 -0.048826 -0.048873 -0.066000 0.063115 -0.065996 7 8 9 10 11 12 1 C 0.005138 0.000817 -0.109761 0.000818 0.005137 -0.006196 2 H 0.000082 0.003197 0.005139 0.000081 -0.000058 -0.000158 3 H -0.000058 0.000082 0.000828 0.003187 0.000081 -0.000931 4 H -0.000159 -0.000929 -0.006213 -0.000934 -0.000158 0.010886 5 C 0.359615 0.359611 -0.109774 0.005138 0.000814 -0.006196 6 H -0.015237 -0.015243 -0.006189 -0.000158 -0.000931 0.010865 7 H 0.373941 -0.002019 0.000820 0.000082 0.003192 -0.000932 8 H -0.002019 0.373933 0.005137 -0.000058 0.000082 -0.000158 9 C 0.000820 0.005137 6.113640 0.359612 0.359605 0.329657 10 H 0.000082 -0.000058 0.359612 0.373927 -0.002020 -0.015236 11 H 0.003192 0.000082 0.359605 -0.002020 0.373923 -0.015240 12 H -0.000932 -0.000158 0.329657 -0.015236 -0.015240 0.478035 13 S -0.048855 -0.048847 0.063144 -0.048849 -0.048841 -0.066006 13 1 C 0.063132 2 H -0.048826 3 H -0.048873 4 H -0.066000 5 C 0.063115 6 H -0.065996 7 H -0.048855 8 H -0.048847 9 C 0.063144 10 H -0.048849 11 H -0.048841 12 H -0.066006 13 S 15.076052 Mulliken atomic charges: 1 1 C -1.005654 2 H 0.324381 3 H 0.324441 4 H 0.281616 5 C -1.005610 6 H 0.281602 7 H 0.324390 8 H 0.324396 9 C -1.005645 10 H 0.324411 11 H 0.324413 12 H 0.281610 13 S 1.225650 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075216 5 C -0.075222 9 C -0.075211 13 S 1.225650 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 342.4667 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1330 Y= 0.4446 Z= 0.6563 Tot= 0.8038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7240 YY= -26.7918 ZZ= -29.4670 XY= -0.6779 XZ= -1.0019 YZ= -3.3504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2703 YY= 0.2025 ZZ= -2.4727 XY= -0.6779 XZ= -1.0019 YZ= -3.3504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2401 YYY= -2.2280 ZZZ= 0.5569 XYY= 0.2031 XXY= -1.2616 XXZ= -1.8984 XZZ= 0.9852 YZZ= 3.3137 YYZ= 1.0817 XYZ= 0.9777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -161.9343 YYYY= -136.6317 ZZZZ= -102.3631 XXXY= 2.6139 XXXZ= 4.8566 YYYX= 5.7140 YYYZ= 20.2870 ZZZX= 7.6379 ZZZY= 25.4877 XXYY= -50.6567 XXZZ= -43.8226 YYZZ= -37.3894 XXYZ= 5.6836 YYXZ= 2.8992 ZZXY= 2.1047 N-N= 2.104470078057D+02 E-N=-1.627287077988D+03 KE= 5.149979340152D+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 0.060582729 0.085709727 0.164953535 2 1 0.016323698 0.006867076 0.007568277 3 1 0.001048240 0.017667690 0.007561568 4 1 -0.000638369 -0.000835511 0.028116288 5 6 0.060624836 -0.185718157 0.008342872 6 1 -0.000648172 -0.023912449 0.014723348 7 1 0.001046455 -0.015388619 -0.011541577 8 1 0.016309477 -0.009995073 -0.002172308 9 6 -0.195315170 -0.004790447 0.008284430 10 1 -0.014854760 0.012051934 -0.002169868 11 1 -0.014848370 -0.004155322 -0.011524829 12 1 -0.022322769 -0.008531244 0.014768915 13 16 0.092692176 0.131030398 -0.226910652 ------------------------------------------------------------------- Cartesian Forces: Max 0.226910652 RMS 0.070990289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.247353154 RMS 0.060994486 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 --- 0.03810 0.03810 0.03810 0.05929 0.09228 Eigenvalues --- 0.09228 0.09228 0.09228 0.09228 0.09228 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17371 Eigenvalues --- 0.17371 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.64821 0.64821 0.64821 RFO step: Lambda=-2.23760581D-01 EMin= 3.80960295D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.08848177 RMS(Int)= 0.00027441 Iteration 2 RMS(Cart)= 0.00019271 RMS(Int)= 0.00011512 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01632 0.00000 0.01582 0.01582 2.03782 R2 2.02201 0.01631 0.00000 0.01581 0.01581 2.03781 R3 2.02201 0.02356 0.00000 0.02283 0.02283 2.04483 R4 2.91018 0.24733 0.00000 0.16384 0.16384 3.07401 R5 2.02201 0.02351 0.00000 0.02278 0.02278 2.04479 R6 2.02201 0.01633 0.00000 0.01582 0.01582 2.03783 R7 2.02201 0.01631 0.00000 0.01580 0.01580 2.03781 R8 2.91018 0.24735 0.00000 0.16385 0.16385 3.07403 R9 2.02201 0.01631 0.00000 0.01581 0.01581 2.03782 R10 2.02201 0.01632 0.00000 0.01581 0.01581 2.03782 R11 2.02201 0.02353 0.00000 0.02280 0.02280 2.04480 R12 2.91018 0.24735 0.00000 0.16384 0.16384 3.07402 A1 1.91063 -0.01180 0.00000 -0.01866 -0.01871 1.89192 A2 1.91063 -0.01196 0.00000 -0.01755 -0.01778 1.89286 A3 1.91063 0.00830 0.00000 0.01227 0.01213 1.92276 A4 1.91063 -0.01197 0.00000 -0.01757 -0.01780 1.89283 A5 1.91063 0.00830 0.00000 0.01227 0.01212 1.92275 A6 1.91063 0.01913 0.00000 0.02924 0.02901 1.93964 A7 1.91063 -0.01199 0.00000 -0.01760 -0.01783 1.89280 A8 1.91063 -0.01194 0.00000 -0.01752 -0.01775 1.89289 A9 1.91063 0.01911 0.00000 0.02922 0.02898 1.93961 A10 1.91063 -0.01181 0.00000 -0.01867 -0.01872 1.89191 A11 1.91063 0.00829 0.00000 0.01225 0.01211 1.92274 A12 1.91063 0.00834 0.00000 0.01233 0.01218 1.92282 A13 1.91063 -0.01179 0.00000 -0.01865 -0.01870 1.89194 A14 1.91063 -0.01196 0.00000 -0.01756 -0.01779 1.89285 A15 1.91063 0.00832 0.00000 0.01230 0.01215 1.92278 A16 1.91063 -0.01196 0.00000 -0.01756 -0.01778 1.89285 A17 1.91063 0.00831 0.00000 0.01229 0.01214 1.92278 A18 1.91063 0.01909 0.00000 0.02918 0.02894 1.93958 A19 1.91063 -0.00174 0.00000 -0.00359 -0.00361 1.90702 A20 1.91063 -0.00181 0.00000 -0.00370 -0.00372 1.90691 A21 1.91063 -0.00187 0.00000 -0.00378 -0.00380 1.90683 D1 1.04526 0.00439 0.00000 0.00848 0.00855 1.05381 D2 3.13965 -0.00008 0.00000 -0.00060 -0.00053 3.13913 D3 3.13965 0.00010 0.00000 0.00065 0.00058 3.14023 D4 -1.04914 -0.00436 0.00000 -0.00843 -0.00850 -1.05763 D5 -1.04914 0.00223 0.00000 0.00455 0.00455 -1.04459 D6 1.04526 -0.00223 0.00000 -0.00453 -0.00453 1.04073 D7 1.04682 -0.00216 0.00000 -0.00441 -0.00440 1.04242 D8 -1.04757 0.00227 0.00000 0.00462 0.00462 -1.04295 D9 3.14122 -0.00006 0.00000 -0.00057 -0.00050 3.14072 D10 1.04682 0.00437 0.00000 0.00846 0.00853 1.05535 D11 -1.04757 -0.00434 0.00000 -0.00839 -0.00846 -1.05603 D12 3.14122 0.00009 0.00000 0.00064 0.00057 -3.14140 D13 1.04694 0.00433 0.00000 0.00839 0.00846 1.05540 D14 3.14134 -0.00005 0.00000 -0.00058 -0.00050 3.14084 D15 3.14134 0.00007 0.00000 0.00060 0.00053 -3.14132 D16 -1.04745 -0.00431 0.00000 -0.00836 -0.00843 -1.05588 D17 -1.04745 0.00220 0.00000 0.00450 0.00449 -1.04296 D18 1.04694 -0.00219 0.00000 -0.00447 -0.00447 1.04248 Item Value Threshold Converged? Maximum Force 0.247353 0.000450 NO RMS Force 0.060994 0.000300 NO Maximum Displacement 0.197362 0.001800 NO RMS Displacement 0.088387 0.001200 NO Predicted change in Energy=-1.020479D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268414 2.369807 1.302648 2 1 0 0.809850 2.378132 1.315284 3 1 0 -0.616822 3.390282 1.313279 4 1 0 -0.617698 1.879284 2.201695 5 6 0 -0.268473 0.072241 -0.023846 6 1 0 -0.615977 -0.460412 0.851578 7 1 0 -0.618786 -0.447829 -0.901170 8 1 0 0.809777 0.057024 -0.027014 9 6 0 -2.434456 1.603903 -0.023811 10 1 0 -2.808138 2.615451 -0.026385 11 1 0 -2.808092 1.100776 -0.901383 12 1 0 -2.820785 1.098304 0.851393 13 16 0 -0.807765 1.606942 -0.028999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078371 0.000000 3 H 1.078364 1.749241 0.000000 4 H 1.082080 1.752846 1.752826 0.000000 5 C 2.652998 2.876314 3.594252 2.887974 0.000000 6 H 2.886937 3.210193 3.878274 2.701295 1.082056 7 H 3.594253 3.865195 4.431127 3.878560 1.078374 8 H 2.877406 2.681289 3.865512 3.213326 1.078362 9 C 2.652893 3.594180 2.877978 2.886057 2.652824 10 H 2.876954 3.866036 2.682709 3.210033 3.594137 11 H 3.594184 4.431113 3.866295 3.877241 2.877086 12 H 2.887031 3.877456 3.213091 2.699414 2.886718 13 S 1.626698 2.240203 2.240194 2.255281 1.626705 6 7 8 9 10 6 H 0.000000 7 H 1.752796 0.000000 8 H 1.752838 1.749234 0.000000 9 C 2.886965 2.876808 3.594148 0.000000 10 H 3.877798 3.865513 4.431124 1.078366 0.000000 11 H 3.211783 2.681649 3.865607 1.078366 1.749246 12 H 2.700143 3.211044 3.877737 1.082064 1.752823 13 S 2.255249 2.240196 2.240244 1.626703 2.240221 11 12 13 11 H 0.000000 12 H 1.752824 0.000000 13 S 2.240216 2.255227 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 -1.451298 0.489689 0.177897 2 1 0 -1.665139 1.485950 -0.175118 3 1 0 -2.225436 -0.171126 -0.178338 4 1 0 -1.477873 0.496555 1.259629 5 6 0 1.149795 1.011905 0.177885 6 1 0 1.170202 1.030122 1.259596 7 1 0 2.119261 0.699790 -0.176532 8 1 0 0.963819 2.013096 -0.176931 9 6 0 0.301538 -1.501644 0.177862 10 1 0 -0.453398 -2.185278 -0.176523 11 1 0 1.261638 -1.841022 -0.176970 12 1 0 0.307188 -1.528388 1.259580 13 16 0 -0.000030 0.000038 -0.370016 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0814689 7.0805770 4.1450170 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.0459828050 Hartrees. Warning! S atom 13 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2476898. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -514.958502359 A.U. after 13 cycles Convg = 0.5443D-08 -V/T = 2.0016 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 0.032368443 0.045929439 0.106860340 2 1 0.009973744 0.002728395 0.000799424 3 1 -0.000720867 0.010308237 0.000789855 4 1 -0.000746597 -0.000981464 0.013337228 5 6 0.032477500 -0.115501814 0.013647316 6 1 -0.000750437 -0.011092526 0.007563654 7 1 -0.000714488 -0.005848916 -0.008534246 8 1 0.009976343 -0.002065315 -0.001967926 9 6 -0.119744420 -0.007920313 0.013580725 10 1 -0.005305701 0.008706509 -0.001978564 11 1 -0.005294049 -0.002627446 -0.008533738 12 1 -0.010233551 -0.004389578 0.007513489 13 16 0.058714080 0.082754793 -0.143077556 ------------------------------------------------------------------- Cartesian Forces: Max 0.143077556 RMS 0.044056292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.140647486 RMS 0.034548123 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= -9.92D-02 DEPred=-1.02D-01 R= 9.72D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0271D-01 Trust test= 9.72D-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)= 0.11823249 RMS(Int)= 0.03106573 Iteration 2 RMS(Cart)= 0.05835239 RMS(Int)= 0.00063506 Iteration 3 RMS(Cart)= 0.00001396 RMS(Int)= 0.00063486 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03782 0.01002 0.03164 0.00000 0.03164 2.06946 R2 2.03781 0.00999 0.03161 0.00000 0.03161 2.06943 R3 2.04483 0.01175 0.04566 0.00000 0.04566 2.09049 R4 3.07401 0.14042 0.32767 0.00000 0.32767 3.40169 R5 2.04479 0.01182 0.04557 0.00000 0.04557 2.09036 R6 2.03783 0.01001 0.03165 0.00000 0.03165 2.06948 R7 2.03781 0.01000 0.03160 0.00000 0.03160 2.06941 R8 3.07403 0.14052 0.32770 0.00000 0.32770 3.40172 R9 2.03782 0.01001 0.03162 0.00000 0.03162 2.06943 R10 2.03782 0.00999 0.03162 0.00000 0.03162 2.06944 R11 2.04480 0.01180 0.04559 0.00000 0.04559 2.09040 R12 3.07402 0.14065 0.32769 0.00000 0.32769 3.40171 A1 1.89192 -0.00339 -0.03742 0.00000 -0.03762 1.85430 A2 1.89286 -0.00351 -0.03555 0.00000 -0.03678 1.85607 A3 1.92276 0.00026 0.02425 0.00000 0.02344 1.94620 A4 1.89283 -0.00353 -0.03560 0.00000 -0.03683 1.85600 A5 1.92275 0.00031 0.02424 0.00000 0.02343 1.94618 A6 1.93964 0.00946 0.05801 0.00000 0.05665 1.99629 A7 1.89280 -0.00355 -0.03566 0.00000 -0.03688 1.85592 A8 1.89289 -0.00352 -0.03550 0.00000 -0.03673 1.85615 A9 1.93961 0.00944 0.05796 0.00000 0.05660 1.99621 A10 1.89191 -0.00341 -0.03745 0.00000 -0.03765 1.85426 A11 1.92274 0.00030 0.02421 0.00000 0.02340 1.94614 A12 1.92282 0.00032 0.02436 0.00000 0.02355 1.94636 A13 1.89194 -0.00344 -0.03740 0.00000 -0.03760 1.85434 A14 1.89285 -0.00357 -0.03557 0.00000 -0.03680 1.85605 A15 1.92278 0.00035 0.02430 0.00000 0.02349 1.94627 A16 1.89285 -0.00359 -0.03557 0.00000 -0.03680 1.85605 A17 1.92278 0.00037 0.02429 0.00000 0.02347 1.94625 A18 1.93958 0.00946 0.05789 0.00000 0.05653 1.99611 A19 1.90702 -0.00246 -0.00722 0.00000 -0.00736 1.89966 A20 1.90691 -0.00250 -0.00744 0.00000 -0.00758 1.89933 A21 1.90683 -0.00261 -0.00760 0.00000 -0.00774 1.89909 D1 1.05381 0.00499 0.01710 0.00000 0.01747 1.07128 D2 3.13913 -0.00116 -0.00105 0.00000 -0.00064 3.13848 D3 3.14023 0.00115 0.00116 0.00000 0.00075 3.14099 D4 -1.05763 -0.00500 -0.01699 0.00000 -0.01736 -1.07500 D5 -1.04459 0.00308 0.00910 0.00000 0.00908 -1.03551 D6 1.04073 -0.00308 -0.00906 0.00000 -0.00904 1.03169 D7 1.04242 -0.00302 -0.00881 0.00000 -0.00878 1.03363 D8 -1.04295 0.00306 0.00924 0.00000 0.00923 -1.03372 D9 3.14072 -0.00113 -0.00100 0.00000 -0.00059 3.14012 D10 1.05535 0.00495 0.01705 0.00000 0.01742 1.07277 D11 -1.05603 -0.00495 -0.01692 0.00000 -0.01729 -1.07333 D12 -3.14140 0.00113 0.00113 0.00000 0.00072 -3.14068 D13 1.05540 0.00492 0.01691 0.00000 0.01728 1.07268 D14 3.14084 -0.00114 -0.00100 0.00000 -0.00060 3.14024 D15 -3.14132 0.00111 0.00106 0.00000 0.00065 -3.14067 D16 -1.05588 -0.00494 -0.01686 0.00000 -0.01722 -1.07311 D17 -1.04296 0.00301 0.00898 0.00000 0.00896 -1.03400 D18 1.04248 -0.00304 -0.00894 0.00000 -0.00891 1.03356 Item Value Threshold Converged? Maximum Force 0.140647 0.000450 NO RMS Force 0.034548 0.000300 NO Maximum Displacement 0.392812 0.001800 NO RMS Displacement 0.175997 0.001200 NO Predicted change in Energy=-3.197608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193132 2.476423 1.393192 2 1 0 0.901024 2.504900 1.428992 3 1 0 -0.527950 3.518531 1.426890 4 1 0 -0.523677 2.012483 2.341489 5 6 0 -0.193268 -0.059400 -0.070849 6 1 0 -0.522300 -0.647996 0.806022 7 1 0 -0.529954 -0.610184 -0.955480 8 1 0 0.900835 -0.104938 -0.079748 9 6 0 -2.583498 1.630931 -0.070734 10 1 0 -2.990938 2.647376 -0.079113 11 1 0 -2.990767 1.130317 -0.955470 12 1 0 -3.028652 1.124352 0.806121 13 16 0 -0.783502 1.641111 -0.088043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095112 0.000000 3 H 1.095093 1.751976 0.000000 4 H 1.106240 1.762072 1.762013 0.000000 5 C 2.928108 3.165854 3.893177 3.197069 0.000000 6 H 3.196109 3.514924 4.212535 3.071777 1.106169 7 H 3.893180 4.175781 4.766758 4.212889 1.095122 8 H 3.166976 3.014556 4.176231 3.517826 1.095087 9 C 2.927762 3.892929 3.167205 3.194881 2.927528 10 H 3.166169 4.176368 3.015504 3.514225 3.892771 11 H 3.892940 4.766673 4.176682 4.211258 3.166067 12 H 3.195766 4.211440 3.517237 3.069370 3.195269 13 S 1.800094 2.425933 2.425909 2.471448 1.800114 6 7 8 9 10 6 H 0.000000 7 H 1.761924 0.000000 8 H 1.762048 1.751953 0.000000 9 C 3.195425 3.165821 3.892801 0.000000 10 H 4.211545 4.175663 4.766669 1.095097 0.000000 11 H 3.515476 3.014125 4.175801 1.095099 1.751991 12 H 3.069692 3.515017 4.211506 1.106191 1.762006 13 S 2.471353 2.425916 2.426056 1.800108 2.425989 11 12 13 11 H 0.000000 12 H 1.762009 0.000000 13 S 2.425976 2.471289 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 -1.603610 0.534894 0.202285 2 1 0 -1.852956 1.542563 -0.146570 3 1 0 -2.408341 -0.119050 -0.149844 4 1 0 -1.682355 0.558990 1.305456 5 6 0 1.265249 1.120950 0.202242 6 1 0 1.326948 1.175358 1.305348 7 1 0 2.262224 0.833735 -0.148243 8 1 0 1.100724 2.145320 -0.148203 9 6 0 0.338480 -1.656013 0.202163 10 1 0 -0.408580 -2.376088 -0.148022 11 1 0 1.307941 -2.025336 -0.148534 12 1 0 0.355251 -1.736483 1.305295 13 16 0 -0.000098 0.000125 -0.416676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8810322 5.8787590 3.4259074 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.7819886412 Hartrees. Warning! S atom 13 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.030352808 A.U. after 13 cycles Convg = 0.6520D-08 -V/T = 2.0043 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 0.008401765 0.011993678 0.055251396 2 1 -0.000838359 -0.004656705 -0.010246287 3 1 -0.004120705 -0.002345044 -0.010279329 4 1 -0.002018926 -0.002838754 -0.010202806 5 6 0.008469258 -0.053845436 0.017192580 6 1 -0.002015176 0.010222654 -0.002618252 7 1 -0.004105626 0.010071428 -0.003109329 8 1 -0.000820426 0.011213550 -0.001098609 9 6 -0.053609721 -0.009980643 0.017168678 10 1 0.010828204 0.002961622 -0.001113118 11 1 0.010849447 -0.000512886 -0.003117464 12 1 0.010294886 0.001506120 -0.002617921 13 16 0.018685380 0.026210414 -0.045209539 ------------------------------------------------------------------- Cartesian Forces: Max 0.055251396 RMS 0.018943248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021786989 RMS 0.008622871 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 --- 0.03810 0.03810 0.03810 0.06067 0.08604 Eigenvalues --- 0.08604 0.08605 0.08899 0.08899 0.08905 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16864 0.17102 Eigenvalues --- 0.17108 0.36247 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37434 Eigenvalues --- 0.37977 0.64821 0.64821 RFO step: Lambda=-2.01189288D-02 EMin= 3.80960253D-02 Quartic linear search produced a step of 0.19428. Iteration 1 RMS(Cart)= 0.03822912 RMS(Int)= 0.00346576 Iteration 2 RMS(Cart)= 0.00485586 RMS(Int)= 0.00153120 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00153118 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00153118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06946 -0.00128 0.00615 -0.00330 0.00285 2.07231 R2 2.06943 -0.00129 0.00614 -0.00331 0.00283 2.07226 R3 2.09049 -0.00697 0.00887 -0.01897 -0.01010 2.08039 R4 3.40169 0.02162 0.06366 0.04598 0.10964 3.51133 R5 2.09036 -0.00691 0.00885 -0.01886 -0.01001 2.08035 R6 2.06948 -0.00129 0.00615 -0.00330 0.00285 2.07233 R7 2.06941 -0.00128 0.00614 -0.00330 0.00284 2.07226 R8 3.40172 0.02170 0.06366 0.04610 0.10977 3.51149 R9 2.06943 -0.00127 0.00614 -0.00326 0.00289 2.07232 R10 2.06944 -0.00129 0.00614 -0.00331 0.00283 2.07227 R11 2.09040 -0.00690 0.00886 -0.01879 -0.00993 2.08047 R12 3.40171 0.02179 0.06366 0.04621 0.10987 3.51159 A1 1.85430 0.01047 -0.00731 0.05821 0.04788 1.90219 A2 1.85607 0.01056 -0.00715 0.06666 0.05876 1.91484 A3 1.94620 -0.01156 0.00455 -0.07209 -0.06929 1.87691 A4 1.85600 0.01056 -0.00716 0.06667 0.05876 1.91476 A5 1.94618 -0.01159 0.00455 -0.07243 -0.06963 1.87655 A6 1.99629 -0.00554 0.01101 -0.02971 -0.01946 1.97684 A7 1.85592 0.01055 -0.00717 0.06654 0.05862 1.91454 A8 1.85615 0.01055 -0.00714 0.06664 0.05876 1.91491 A9 1.99621 -0.00554 0.01100 -0.02969 -0.01945 1.97677 A10 1.85426 0.01046 -0.00731 0.05819 0.04787 1.90213 A11 1.94614 -0.01158 0.00455 -0.07237 -0.06957 1.87657 A12 1.94636 -0.01154 0.00457 -0.07201 -0.06918 1.87718 A13 1.85434 0.01044 -0.00730 0.05810 0.04781 1.90214 A14 1.85605 0.01053 -0.00715 0.06649 0.05858 1.91463 A15 1.94627 -0.01153 0.00456 -0.07205 -0.06923 1.87704 A16 1.85605 0.01053 -0.00715 0.06657 0.05867 1.91473 A17 1.94625 -0.01154 0.00456 -0.07206 -0.06924 1.87701 A18 1.99611 -0.00554 0.01098 -0.02978 -0.01955 1.97656 A19 1.89966 -0.00332 -0.00143 -0.04672 -0.05221 1.84745 A20 1.89933 -0.00343 -0.00147 -0.04745 -0.05295 1.84638 A21 1.89909 -0.00347 -0.00150 -0.04758 -0.05310 1.84599 D1 1.07128 0.00508 0.00339 0.06677 0.06849 1.13977 D2 3.13848 -0.00295 -0.00013 -0.04433 -0.04477 3.09371 D3 3.14099 0.00295 0.00015 0.04440 0.04485 -3.09735 D4 -1.07500 -0.00508 -0.00337 -0.06670 -0.06841 -1.14340 D5 -1.03551 0.00401 0.00176 0.05546 0.05655 -0.97896 D6 1.03169 -0.00402 -0.00176 -0.05564 -0.05671 0.97498 D7 1.03363 -0.00400 -0.00171 -0.05543 -0.05646 0.97718 D8 -1.03372 0.00401 0.00179 0.05557 0.05668 -0.97704 D9 3.14012 -0.00295 -0.00012 -0.04445 -0.04487 3.09525 D10 1.07277 0.00506 0.00338 0.06655 0.06826 1.14103 D11 -1.07333 -0.00508 -0.00336 -0.06677 -0.06846 -1.14179 D12 -3.14068 0.00293 0.00014 0.04423 0.04468 -3.09601 D13 1.07268 0.00503 0.00336 0.06646 0.06814 1.14082 D14 3.14024 -0.00291 -0.00012 -0.04406 -0.04446 3.09578 D15 -3.14067 0.00291 0.00013 0.04421 0.04462 -3.09605 D16 -1.07311 -0.00503 -0.00335 -0.06631 -0.06798 -1.14108 D17 -1.03400 0.00397 0.00174 0.05539 0.05643 -0.97757 D18 1.03356 -0.00396 -0.00173 -0.05513 -0.05616 0.97740 Item Value Threshold Converged? Maximum Force 0.021787 0.000450 NO RMS Force 0.008623 0.000300 NO Maximum Displacement 0.132590 0.001800 NO RMS Displacement 0.040560 0.001200 NO Predicted change in Energy=-1.128510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189604 2.481836 1.420868 2 1 0 0.906999 2.484929 1.415961 3 1 0 -0.549353 3.517709 1.413095 4 1 0 -0.555448 1.968548 2.323457 5 6 0 -0.189772 -0.085976 -0.061687 6 1 0 -0.554174 -0.610401 0.835036 7 1 0 -0.551494 -0.597663 -0.961650 8 1 0 0.906792 -0.083810 -0.068980 9 6 0 -2.609238 1.625395 -0.061256 10 1 0 -2.972236 2.660176 -0.068067 11 1 0 -2.971910 1.114184 -0.961064 12 1 0 -2.981966 1.107240 0.835766 13 16 0 -0.754373 1.681739 -0.158207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096618 0.000000 3 H 1.096591 1.785386 0.000000 4 H 1.100896 1.796928 1.796857 0.000000 5 C 2.965067 3.161630 3.910348 3.169179 0.000000 6 H 3.168286 3.471825 4.168389 2.977646 1.100873 7 H 3.910328 4.157235 4.751389 4.168618 1.096631 8 H 3.162952 2.967064 4.157865 3.474776 1.096591 9 C 2.963918 3.909589 3.161912 3.165858 2.963546 10 H 3.160977 4.157104 2.966406 3.469668 3.909411 11 H 3.909642 4.751329 4.157204 4.166210 3.160626 12 H 3.166882 4.166378 3.472934 2.973729 3.166313 13 S 1.858116 2.425546 2.425243 2.506089 1.858200 6 7 8 9 10 6 H 0.000000 7 H 1.796732 0.000000 8 H 1.796932 1.785358 0.000000 9 C 3.166292 3.160223 3.909464 0.000000 10 H 4.166448 4.155959 4.751454 1.096625 0.000000 11 H 3.470679 2.964597 4.156361 1.096596 1.785367 12 H 2.973965 3.470533 4.166486 1.100935 1.796836 13 S 2.506096 2.425357 2.425818 1.858251 2.425774 11 12 13 11 H 0.000000 12 H 1.796872 0.000000 13 S 2.425731 2.506033 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 -1.570151 0.681257 0.244758 2 1 0 -1.687689 1.706565 -0.126052 3 1 0 -2.399170 0.069072 -0.130034 4 1 0 -1.576934 0.681468 1.345634 5 6 0 1.375723 1.018088 0.244634 6 1 0 1.381263 1.021241 1.345489 7 1 0 2.321619 0.607452 -0.128538 8 1 0 1.260232 2.043056 -0.127675 9 6 0 0.194684 -1.699954 0.244337 10 1 0 -0.633577 -2.314674 -0.128073 11 1 0 1.140200 -2.111571 -0.128618 12 1 0 0.195682 -1.706187 1.345254 13 16 0 -0.000198 0.000452 -0.479360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6474615 5.6419734 3.3875379 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.8141932316 Hartrees. Warning! S atom 13 may be hypervalent but has no d functions. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.046456669 A.U. after 12 cycles Convg = 0.2879D-08 -V/T = 2.0047 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 0.004336542 0.006078916 0.024566840 2 1 -0.003269076 -0.001128757 -0.003410417 3 1 0.000034928 -0.003428772 -0.003391516 4 1 -0.000728240 -0.001029555 -0.008067047 5 6 0.004286611 -0.024313518 0.006976000 6 1 -0.000670281 0.007475260 -0.003163951 7 1 0.000048917 0.004689164 0.001284603 8 1 -0.003263308 0.003541225 -0.000705516 9 6 -0.024383550 -0.003983165 0.007042171 10 1 0.004425989 -0.001919043 -0.000727921 11 1 0.004416668 0.001580460 0.001278079 12 1 0.007296679 0.001834709 -0.003182374 13 16 0.007468120 0.010603076 -0.018498950 ------------------------------------------------------------------- Cartesian Forces: Max 0.024566840 RMS 0.008517346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008558993 RMS 0.004195477 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= -1.61D-02 DEPred=-1.13D-02 R= 1.43D+00 SS= 1.41D+00 RLast= 4.02D-01 DXNew= 8.4853D-01 1.2056D+00 Trust test= 1.43D+00 RLast= 4.02D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03810 0.03810 0.03810 0.05007 0.08932 Eigenvalues --- 0.08932 0.08933 0.09490 0.09491 0.09552 Eigenvalues --- 0.13496 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.17342 0.31723 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.38075 0.64821 0.64821 RFO step: Lambda=-2.96702826D-03 EMin= 3.80959094D-02 Quartic linear search produced a step of 0.80328. Iteration 1 RMS(Cart)= 0.07428982 RMS(Int)= 0.00640570 Iteration 2 RMS(Cart)= 0.00804855 RMS(Int)= 0.00319427 Iteration 3 RMS(Cart)= 0.00002346 RMS(Int)= 0.00319421 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00319421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07231 -0.00326 0.00229 -0.01239 -0.01010 2.06221 R2 2.07226 -0.00322 0.00227 -0.01222 -0.00995 2.06231 R3 2.08039 -0.00590 -0.00811 -0.01409 -0.02220 2.05819 R4 3.51133 0.00856 0.08808 0.00646 0.09454 3.60587 R5 2.08035 -0.00591 -0.00804 -0.01426 -0.02229 2.05806 R6 2.07233 -0.00326 0.00229 -0.01241 -0.01012 2.06221 R7 2.07226 -0.00325 0.00228 -0.01237 -0.01009 2.06217 R8 3.51149 0.00855 0.08817 0.00635 0.09452 3.60601 R9 2.07232 -0.00327 0.00232 -0.01250 -0.01018 2.06214 R10 2.07227 -0.00325 0.00227 -0.01232 -0.01005 2.06222 R11 2.08047 -0.00593 -0.00798 -0.01436 -0.02234 2.05813 R12 3.51159 0.00854 0.08826 0.00623 0.09449 3.60607 A1 1.90219 0.00308 0.03846 -0.00407 0.03070 1.93289 A2 1.91484 0.00504 0.04720 0.00809 0.05322 1.96806 A3 1.87691 -0.00323 -0.05566 0.01846 -0.03967 1.83724 A4 1.91476 0.00503 0.04720 0.00795 0.05308 1.96784 A5 1.87655 -0.00320 -0.05593 0.01898 -0.03943 1.83713 A6 1.97684 -0.00669 -0.01563 -0.04815 -0.06565 1.91118 A7 1.91454 0.00502 0.04709 0.00817 0.05322 1.96776 A8 1.91491 0.00501 0.04720 0.00757 0.05269 1.96760 A9 1.97677 -0.00661 -0.01562 -0.04725 -0.06473 1.91204 A10 1.90213 0.00310 0.03845 -0.00388 0.03087 1.93300 A11 1.87657 -0.00322 -0.05589 0.01883 -0.03952 1.83705 A12 1.87718 -0.00328 -0.05557 0.01780 -0.04025 1.83693 A13 1.90214 0.00311 0.03840 -0.00374 0.03097 1.93311 A14 1.91463 0.00503 0.04706 0.00817 0.05316 1.96780 A15 1.87704 -0.00325 -0.05561 0.01816 -0.03993 1.83710 A16 1.91473 0.00503 0.04713 0.00806 0.05312 1.96784 A17 1.87701 -0.00325 -0.05562 0.01812 -0.03997 1.83703 A18 1.97656 -0.00664 -0.01571 -0.04753 -0.06511 1.91145 A19 1.84745 -0.00264 -0.04194 -0.02734 -0.07949 1.76796 A20 1.84638 -0.00259 -0.04253 -0.02634 -0.07908 1.76731 A21 1.84599 -0.00247 -0.04266 -0.02489 -0.07782 1.76817 D1 1.13977 0.00234 0.05502 0.01751 0.06956 1.20933 D2 3.09371 -0.00263 -0.03596 -0.03292 -0.06745 3.02627 D3 -3.09735 0.00261 0.03603 0.03214 0.06673 -3.03061 D4 -1.14340 -0.00236 -0.05495 -0.01829 -0.07028 -1.21368 D5 -0.97896 0.00248 0.04543 0.02493 0.06815 -0.91081 D6 0.97498 -0.00249 -0.04555 -0.02550 -0.06885 0.90613 D7 0.97718 -0.00254 -0.04535 -0.02588 -0.06905 0.90813 D8 -0.97704 0.00251 0.04553 0.02555 0.06892 -0.90812 D9 3.09525 -0.00264 -0.03604 -0.03234 -0.06699 3.02826 D10 1.14103 0.00241 0.05483 0.01910 0.07098 1.21201 D11 -1.14179 -0.00238 -0.05499 -0.01790 -0.06995 -1.21174 D12 -3.09601 0.00267 0.03589 0.03353 0.06802 -3.02799 D13 1.14082 0.00241 0.05473 0.01890 0.07069 1.21151 D14 3.09578 -0.00267 -0.03571 -0.03320 -0.06751 3.02827 D15 -3.09605 0.00268 0.03584 0.03333 0.06777 -3.02828 D16 -1.14108 -0.00241 -0.05461 -0.01877 -0.07043 -1.21152 D17 -0.97757 0.00254 0.04533 0.02603 0.06919 -0.90838 D18 0.97740 -0.00254 -0.04512 -0.02607 -0.06901 0.90838 Item Value Threshold Converged? Maximum Force 0.008559 0.000450 NO RMS Force 0.004195 0.000300 NO Maximum Displacement 0.275177 0.001800 NO RMS Displacement 0.079648 0.001200 NO Predicted change in Energy=-5.165485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196739 2.471531 1.424118 2 1 0 0.894437 2.457331 1.421308 3 1 0 -0.570025 3.497019 1.418932 4 1 0 -0.623903 1.871892 2.226746 5 6 0 -0.196219 -0.084245 -0.051282 6 1 0 -0.620755 -0.479583 0.870436 7 1 0 -0.571355 -0.593047 -0.940821 8 1 0 0.894956 -0.074337 -0.042761 9 6 0 -2.605837 1.620034 -0.050849 10 1 0 -2.960172 2.652109 -0.042349 11 1 0 -2.960769 1.096535 -0.940153 12 1 0 -2.836349 1.088049 0.871120 13 16 0 -0.713049 1.740618 -0.261173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091272 0.000000 3 H 1.091327 1.795997 0.000000 4 H 1.089150 1.815716 1.815628 0.000000 5 C 2.951067 3.133315 3.889308 3.032953 0.000000 6 H 3.032396 3.350333 4.014572 2.714595 1.089076 7 H 3.889076 4.127106 4.721978 4.013997 1.091277 8 H 3.134481 2.924524 4.127626 3.353417 1.091253 9 C 2.950310 3.888474 3.134942 3.029676 2.951411 10 H 3.133639 4.127740 2.926093 3.348983 3.889364 11 H 3.888477 4.721321 4.128349 4.011405 3.134816 12 H 3.031067 4.012032 3.352531 2.710544 3.032390 13 S 1.908144 2.434837 2.434780 2.492974 1.908217 6 7 8 9 10 6 H 0.000000 7 H 1.815479 0.000000 8 H 1.815360 1.796006 0.000000 9 C 3.032773 3.135107 3.889282 0.000000 10 H 4.014168 4.128528 4.721813 1.091239 0.000000 11 H 3.352320 2.926429 4.128301 1.091279 1.796069 12 H 2.714099 3.352524 4.013597 1.089115 1.815500 13 S 2.493662 2.434747 2.434634 1.908252 2.434803 11 12 13 11 H 0.000000 12 H 1.815561 0.000000 13 S 2.434769 2.493258 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 -0.632962 1.581571 0.294751 2 1 0 0.014998 2.382806 -0.064478 3 1 0 -1.653064 1.717105 -0.068591 4 1 0 -0.584331 1.452709 1.375157 5 6 0 1.686520 -0.242929 0.294949 6 1 0 1.551049 -0.223352 1.375389 7 1 0 2.057302 -1.203556 -0.066440 8 1 0 2.313157 0.574133 -0.066395 9 6 0 -1.054003 -1.338540 0.294753 10 1 0 -2.071152 -1.178965 -0.066835 11 1 0 -0.659974 -2.290018 -0.066248 12 1 0 -0.969324 -1.230355 1.375168 13 16 0 0.000251 -0.000070 -0.564590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4939042 5.4902219 3.4553304 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.3537274477 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.052042667 A.U. after 12 cycles Convg = 0.6591D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274304 0.001750501 -0.001959509 2 1 -0.000723551 0.000264796 0.001617692 3 1 0.000473233 -0.000634291 0.001598652 4 1 -0.000192366 -0.000278002 0.000031253 5 6 0.001235369 0.000812985 -0.002579594 6 1 -0.000265494 0.000089742 0.000316898 7 1 0.000494062 -0.001088942 0.001310710 8 1 -0.000710904 -0.001516839 0.000572055 9 6 0.000408673 0.001396794 -0.002538613 10 1 -0.001181998 -0.001176016 0.000571960 11 1 -0.001203222 0.000114126 0.001317761 12 1 0.000165745 -0.000227332 0.000279381 13 16 0.000226148 0.000492478 -0.000538645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002579594 RMS 0.001085397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002381633 RMS 0.001127267 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.59D-03 DEPred=-5.17D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 1.4270D+00 1.2547D+00 Trust test= 1.08D+00 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03810 0.03810 0.03810 0.04833 0.09428 Eigenvalues --- 0.09431 0.09432 0.09845 0.09846 0.09910 Eigenvalues --- 0.14579 0.14680 0.14692 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18107 0.31587 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37366 Eigenvalues --- 0.38365 0.64821 0.64821 RFO step: Lambda=-3.35985194D-04 EMin= 3.80953297D-02 Quartic linear search produced a step of 0.02204. Iteration 1 RMS(Cart)= 0.01433555 RMS(Int)= 0.00017120 Iteration 2 RMS(Cart)= 0.00019048 RMS(Int)= 0.00007706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06221 -0.00073 -0.00022 -0.00193 -0.00216 2.06005 R2 2.06231 -0.00076 -0.00022 -0.00203 -0.00225 2.06006 R3 2.05819 0.00024 -0.00049 0.00013 -0.00036 2.05783 R4 3.60587 0.00176 0.00208 0.00597 0.00805 3.61392 R5 2.05806 0.00035 -0.00049 0.00043 -0.00006 2.05799 R6 2.06221 -0.00073 -0.00022 -0.00195 -0.00217 2.06004 R7 2.06217 -0.00072 -0.00022 -0.00192 -0.00214 2.06003 R8 3.60601 0.00181 0.00208 0.00605 0.00813 3.61414 R9 2.06214 -0.00072 -0.00022 -0.00192 -0.00215 2.06000 R10 2.06222 -0.00074 -0.00022 -0.00196 -0.00218 2.06004 R11 2.05813 0.00031 -0.00049 0.00034 -0.00016 2.05797 R12 3.60607 0.00175 0.00208 0.00596 0.00804 3.61411 A1 1.93289 -0.00103 0.00068 -0.00106 -0.00051 1.93238 A2 1.96806 -0.00095 0.00117 -0.00457 -0.00341 1.96465 A3 1.83724 0.00237 -0.00087 0.01174 0.01081 1.84805 A4 1.96784 -0.00094 0.00117 -0.00457 -0.00342 1.96442 A5 1.83713 0.00231 -0.00087 0.01128 0.01035 1.84748 A6 1.91118 -0.00131 -0.00145 -0.01081 -0.01227 1.89892 A7 1.96776 -0.00095 0.00117 -0.00468 -0.00352 1.96425 A8 1.96760 -0.00093 0.00116 -0.00445 -0.00330 1.96430 A9 1.91204 -0.00138 -0.00143 -0.01126 -0.01270 1.89934 A10 1.93300 -0.00104 0.00068 -0.00108 -0.00053 1.93246 A11 1.83705 0.00238 -0.00087 0.01172 0.01079 1.84783 A12 1.83693 0.00238 -0.00089 0.01178 0.01083 1.84776 A13 1.93311 -0.00104 0.00068 -0.00119 -0.00063 1.93248 A14 1.96780 -0.00092 0.00117 -0.00434 -0.00318 1.96462 A15 1.83710 0.00234 -0.00088 0.01154 0.01060 1.84770 A16 1.96784 -0.00097 0.00117 -0.00475 -0.00359 1.96426 A17 1.83703 0.00238 -0.00088 0.01174 0.01080 1.84784 A18 1.91145 -0.00134 -0.00144 -0.01099 -0.01244 1.89901 A19 1.76796 -0.00031 -0.00175 -0.00590 -0.00788 1.76008 A20 1.76731 -0.00026 -0.00174 -0.00557 -0.00755 1.75976 A21 1.76817 -0.00049 -0.00172 -0.00717 -0.00911 1.75906 D1 1.20933 -0.00013 0.00153 0.00084 0.00228 1.21161 D2 3.02627 -0.00079 -0.00149 -0.00963 -0.01112 3.01515 D3 -3.03061 0.00080 0.00147 0.00991 0.01138 -3.01923 D4 -1.21368 0.00014 -0.00155 -0.00057 -0.00202 -1.21569 D5 -0.91081 0.00032 0.00150 0.00524 0.00670 -0.90411 D6 0.90613 -0.00033 -0.00152 -0.00523 -0.00670 0.89943 D7 0.90813 -0.00022 -0.00152 -0.00428 -0.00575 0.90238 D8 -0.90812 0.00026 0.00152 0.00492 0.00639 -0.90173 D9 3.02826 -0.00071 -0.00148 -0.00906 -0.01054 3.01772 D10 1.21201 -0.00023 0.00156 0.00015 0.00161 1.21362 D11 -1.21174 0.00024 -0.00154 0.00019 -0.00125 -1.21299 D12 -3.02799 0.00072 0.00150 0.00939 0.01089 -3.01709 D13 1.21151 -0.00021 0.00156 -0.00014 0.00132 1.21283 D14 3.02827 -0.00073 -0.00149 -0.00960 -0.01109 3.01718 D15 -3.02828 0.00071 0.00149 0.00890 0.01039 -3.01789 D16 -1.21152 0.00019 -0.00155 -0.00056 -0.00202 -1.21353 D17 -0.90838 0.00023 0.00153 0.00420 0.00567 -0.90271 D18 0.90838 -0.00029 -0.00152 -0.00527 -0.00674 0.90165 Item Value Threshold Converged? Maximum Force 0.002382 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.045404 0.001800 NO RMS Displacement 0.014359 0.001200 NO Predicted change in Energy=-1.713213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195545 2.472926 1.419372 2 1 0 0.894413 2.459138 1.433103 3 1 0 -0.568431 3.497246 1.430699 4 1 0 -0.631171 1.861129 2.207891 5 6 0 -0.196165 -0.080231 -0.054647 6 1 0 -0.630116 -0.456985 0.870425 7 1 0 -0.570659 -0.602661 -0.935100 8 1 0 0.893808 -0.085503 -0.037555 9 6 0 -2.602221 1.621351 -0.054315 10 1 0 -2.970325 2.647280 -0.037121 11 1 0 -2.970165 1.094218 -0.934724 12 1 0 -2.812322 1.086439 0.870735 13 16 0 -0.706879 1.749558 -0.275492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090131 0.000000 3 H 1.090139 1.793763 0.000000 4 H 1.088957 1.812544 1.812413 0.000000 5 C 2.948109 3.138655 3.891423 3.012837 0.000000 6 H 3.012404 3.338348 3.994203 2.676279 1.089043 7 H 3.891463 4.138772 4.733523 3.994034 1.090126 8 H 3.139249 2.939053 4.138840 3.340204 1.090120 9 C 2.947715 3.891111 3.140151 3.010001 2.946946 10 H 3.138658 4.139221 2.940413 3.336128 3.890448 11 H 3.891159 4.733347 4.139818 3.991876 3.138302 12 H 3.011789 3.992549 3.340748 2.673116 3.010271 13 S 1.912404 2.446822 2.446358 2.487041 1.912520 6 7 8 9 10 6 H 0.000000 7 H 1.812368 0.000000 8 H 1.812394 1.793796 0.000000 9 C 3.010619 3.138352 3.890482 0.000000 10 H 3.992077 4.138463 4.732824 1.090104 0.000000 11 H 3.337758 2.938881 4.138470 1.090125 1.793793 12 H 2.672861 3.337536 3.991722 1.089032 1.812564 13 S 2.487540 2.446747 2.446684 1.912505 2.446612 11 12 13 11 H 0.000000 12 H 1.812362 0.000000 13 S 2.446736 2.487258 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 -1.673101 0.312156 0.298250 2 1 0 -2.012299 1.288899 -0.047153 3 1 0 -2.342474 -0.474210 -0.050994 4 1 0 -1.517985 0.280621 1.375641 5 6 0 1.107331 1.292227 0.297887 6 1 0 1.005489 1.171996 1.375471 7 1 0 2.122096 1.098638 -0.050181 8 1 0 0.759737 2.265548 -0.048791 9 6 0 0.566308 -1.604630 0.297839 10 1 0 -0.109119 -2.386839 -0.048965 11 1 0 1.582575 -1.790296 -0.050159 12 1 0 0.514681 -1.455416 1.375364 13 16 0 -0.000371 0.000159 -0.574631 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4772181 5.4734497 3.4616014 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.1863586620 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.42D-01 ExpMax= 1.21D+03 ExpMxC= 1.21D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -515.052270545 A.U. after 13 cycles Convg = 0.7289D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356787 0.000446388 -0.001293890 2 1 -0.000028018 -0.000193180 0.000540734 3 1 -0.000154230 -0.000077191 0.000573302 4 1 -0.000081961 -0.000178787 0.000627833 5 6 0.000329809 0.000907306 -0.000982838 6 1 -0.000063055 -0.000352578 0.000437748 7 1 -0.000162590 -0.000417839 0.000332876 8 1 -0.000016525 -0.000391137 0.000406326 9 6 0.000826975 0.000647544 -0.000948091 10 1 -0.000368556 -0.000146950 0.000441075 11 1 -0.000348139 -0.000294327 0.000338097 12 1 -0.000341453 -0.000210090 0.000449865 13 16 0.000050955 0.000260841 -0.000923037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293890 RMS 0.000504657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000654230 RMS 0.000357724 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 Update second derivatives using D2CorX and points 4 5 6 DE= -2.28D-04 DEPred=-1.71D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.1101D+00 1.5369D-01 Trust test= 1.33D+00 RLast= 5.12D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03809 0.03810 0.03810 0.04190 0.08898 Eigenvalues --- 0.09468 0.09469 0.09471 0.09772 0.09773 Eigenvalues --- 0.14437 0.14561 0.14593 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17880 0.30889 0.36956 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37238 Eigenvalues --- 0.38792 0.64820 0.64838 RFO step: Lambda=-2.12928151D-05 EMin= 3.80906301D-02 Quartic linear search produced a step of 0.28145. Iteration 1 RMS(Cart)= 0.00523814 RMS(Int)= 0.00003013 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00001934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00003 -0.00061 0.00031 -0.00030 2.05975 R2 2.06006 -0.00001 -0.00063 0.00040 -0.00024 2.05983 R3 2.05783 0.00061 -0.00010 0.00181 0.00171 2.05954 R4 3.61392 0.00046 0.00227 -0.00032 0.00195 3.61587 R5 2.05799 0.00052 -0.00002 0.00145 0.00143 2.05943 R6 2.06004 -0.00002 -0.00061 0.00035 -0.00026 2.05978 R7 2.06003 0.00000 -0.00060 0.00041 -0.00020 2.05983 R8 3.61414 0.00029 0.00229 -0.00066 0.00163 3.61577 R9 2.06000 -0.00001 -0.00060 0.00039 -0.00021 2.05978 R10 2.06004 0.00000 -0.00061 0.00043 -0.00019 2.05985 R11 2.05797 0.00053 -0.00004 0.00150 0.00146 2.05943 R12 3.61411 0.00022 0.00226 -0.00078 0.00148 3.61560 A1 1.93238 -0.00012 -0.00014 0.00162 0.00143 1.93381 A2 1.96465 -0.00054 -0.00096 -0.00306 -0.00401 1.96064 A3 1.84805 0.00061 0.00304 0.00083 0.00386 1.85190 A4 1.96442 -0.00053 -0.00096 -0.00284 -0.00380 1.96063 A5 1.84748 0.00065 0.00291 0.00137 0.00427 1.85175 A6 1.89892 0.00009 -0.00345 0.00265 -0.00080 1.89812 A7 1.96425 -0.00045 -0.00099 -0.00202 -0.00301 1.96124 A8 1.96430 -0.00051 -0.00093 -0.00280 -0.00372 1.96058 A9 1.89934 0.00001 -0.00357 0.00211 -0.00145 1.89789 A10 1.93246 -0.00012 -0.00015 0.00157 0.00137 1.93384 A11 1.84783 0.00060 0.00304 0.00080 0.00382 1.85166 A12 1.84776 0.00061 0.00305 0.00078 0.00382 1.85158 A13 1.93248 -0.00011 -0.00018 0.00157 0.00135 1.93383 A14 1.96462 -0.00051 -0.00089 -0.00271 -0.00359 1.96102 A15 1.84770 0.00060 0.00298 0.00084 0.00380 1.85151 A16 1.96426 -0.00046 -0.00101 -0.00220 -0.00320 1.96105 A17 1.84784 0.00055 0.00304 0.00034 0.00336 1.85120 A18 1.89901 0.00007 -0.00350 0.00260 -0.00089 1.89812 A19 1.76008 -0.00040 -0.00222 -0.00323 -0.00548 1.75459 A20 1.75976 -0.00028 -0.00212 -0.00227 -0.00443 1.75533 A21 1.75906 -0.00007 -0.00257 -0.00002 -0.00263 1.75643 D1 1.21161 -0.00011 0.00064 -0.00076 -0.00015 1.21146 D2 3.01515 -0.00035 -0.00313 -0.00211 -0.00526 3.00989 D3 -3.01923 0.00034 0.00320 0.00213 0.00535 -3.01388 D4 -1.21569 0.00011 -0.00057 0.00077 0.00024 -1.21546 D5 -0.90411 0.00013 0.00189 0.00097 0.00285 -0.90126 D6 0.89943 -0.00010 -0.00189 -0.00039 -0.00226 0.89716 D7 0.90238 -0.00023 -0.00162 -0.00238 -0.00399 0.89839 D8 -0.90173 0.00017 0.00180 0.00079 0.00258 -0.89915 D9 3.01772 -0.00042 -0.00297 -0.00318 -0.00616 3.01156 D10 1.21362 -0.00002 0.00045 -0.00002 0.00041 1.21402 D11 -1.21299 0.00001 -0.00035 -0.00064 -0.00097 -1.21396 D12 -3.01709 0.00042 0.00307 0.00252 0.00560 -3.01149 D13 1.21283 0.00005 0.00037 0.00116 0.00150 1.21433 D14 3.01718 -0.00045 -0.00312 -0.00278 -0.00592 3.01127 D15 -3.01789 0.00046 0.00293 0.00350 0.00644 -3.01145 D16 -1.21353 -0.00004 -0.00057 -0.00044 -0.00098 -1.21451 D17 -0.90271 0.00026 0.00160 0.00249 0.00408 -0.89863 D18 0.90165 -0.00024 -0.00190 -0.00145 -0.00334 0.89831 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.014989 0.001800 NO RMS Displacement 0.005250 0.001200 NO Predicted change in Energy=-2.957091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196079 2.471504 1.415719 2 1 0 0.893602 2.456662 1.436169 3 1 0 -0.569658 3.495317 1.435058 4 1 0 -0.633515 1.856080 2.201660 5 6 0 -0.195469 -0.077147 -0.055630 6 1 0 -0.630624 -0.449054 0.871729 7 1 0 -0.570793 -0.606357 -0.931497 8 1 0 0.894306 -0.086994 -0.034955 9 6 0 -2.600222 1.622924 -0.055806 10 1 0 -2.972892 2.647016 -0.035003 11 1 0 -2.973467 1.092911 -0.932121 12 1 0 -2.806019 1.087969 0.871094 13 16 0 -0.704949 1.753073 -0.283144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089974 0.000000 3 H 1.090013 1.794418 0.000000 4 H 1.089862 1.810735 1.810761 0.000000 5 C 2.942872 3.135559 3.889045 3.004098 0.000000 6 H 3.002401 3.329421 3.984861 2.661271 1.089802 7 H 3.888838 4.139128 4.735432 3.985498 1.089988 8 H 3.136767 2.938434 4.139696 3.333499 1.090016 9 C 2.943702 3.889462 3.138745 3.003073 2.945009 10 H 3.137848 4.141299 2.942146 3.331805 3.890445 11 H 3.889314 4.735276 4.141665 3.984770 3.139195 12 H 3.003760 3.984950 3.333870 2.660860 3.005209 13 S 1.913434 2.450804 2.450701 2.487964 1.913384 6 7 8 9 10 6 H 0.000000 7 H 1.811062 0.000000 8 H 1.810684 1.794447 0.000000 9 C 3.005449 3.139285 3.890499 0.000000 10 H 3.986732 4.142247 4.736035 1.089991 0.000000 11 H 3.334733 2.942848 4.142071 1.090025 1.794454 12 H 2.663604 3.334113 3.986712 1.089803 1.810935 13 S 2.487693 2.450565 2.450522 1.913291 2.450362 11 12 13 11 H 0.000000 12 H 1.810980 0.000000 13 S 2.450135 2.487795 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 -0.342846 -1.664338 0.298961 2 1 0 -1.326537 -1.988288 -0.040820 3 1 0 0.430679 -2.351775 -0.043411 4 1 0 -0.308426 -1.505609 1.376653 5 6 0 -1.271219 1.128262 0.299454 6 1 0 -1.150285 1.018997 1.377000 7 1 0 -1.061665 2.142357 -0.040800 8 1 0 -2.252867 0.800314 -0.042530 9 6 0 1.613468 0.535255 0.299786 10 1 0 2.386129 -0.153494 -0.041827 11 1 0 1.820868 1.549604 -0.041150 12 1 0 1.458937 0.483512 1.377336 13 16 0 0.000422 0.000582 -0.579354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4750941 5.4683641 3.4685926 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.1595087324 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052312614 A.U. after 11 cycles Convg = 0.9561D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073236 0.000103753 -0.000279138 2 1 0.000075477 -0.000117951 0.000069641 3 1 -0.000112231 0.000024299 0.000104271 4 1 -0.000035866 -0.000073823 0.000061117 5 6 -0.000015705 0.000275536 -0.000235819 6 1 -0.000027138 -0.000056592 0.000105106 7 1 -0.000139872 -0.000134406 0.000052777 8 1 0.000056198 -0.000007633 0.000119508 9 6 0.000350798 0.000088243 -0.000212911 10 1 -0.000034333 0.000051352 0.000163507 11 1 -0.000096004 -0.000152854 0.000079696 12 1 -0.000043928 -0.000045055 0.000142118 13 16 -0.000050632 0.000045131 -0.000169873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350798 RMS 0.000130186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000191176 RMS 0.000100105 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.21D-05 DEPred=-2.96D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 2.1101D+00 6.8186D-02 Trust test= 1.42D+00 RLast= 2.27D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.03785 0.03810 0.03810 0.04144 0.08111 Eigenvalues --- 0.09465 0.09467 0.09477 0.09741 0.09743 Eigenvalues --- 0.13563 0.14509 0.14537 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16117 Eigenvalues --- 0.18371 0.33180 0.37052 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37239 Eigenvalues --- 0.38321 0.64815 0.64824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.84096388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36675 -0.36675 Iteration 1 RMS(Cart)= 0.00328653 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05975 0.00006 -0.00011 0.00023 0.00012 2.05987 R2 2.05983 0.00007 -0.00009 0.00021 0.00012 2.05995 R3 2.05954 0.00012 0.00063 -0.00013 0.00050 2.06004 R4 3.61587 -0.00003 0.00071 -0.00009 0.00062 3.61649 R5 2.05943 0.00012 0.00053 -0.00004 0.00048 2.05991 R6 2.05978 0.00006 -0.00010 0.00021 0.00011 2.05989 R7 2.05983 0.00007 -0.00007 0.00021 0.00014 2.05997 R8 3.61577 -0.00010 0.00060 -0.00016 0.00044 3.61621 R9 2.05978 0.00006 -0.00008 0.00019 0.00011 2.05990 R10 2.05985 0.00006 -0.00007 0.00017 0.00010 2.05995 R11 2.05943 0.00013 0.00053 -0.00002 0.00052 2.05995 R12 3.61560 -0.00019 0.00054 -0.00032 0.00023 3.61582 A1 1.93381 0.00007 0.00053 0.00098 0.00149 1.93530 A2 1.96064 -0.00007 -0.00147 0.00040 -0.00107 1.95956 A3 1.85190 0.00009 0.00141 -0.00023 0.00118 1.85308 A4 1.96063 -0.00008 -0.00139 0.00027 -0.00112 1.95951 A5 1.85175 0.00012 0.00157 -0.00005 0.00151 1.85325 A6 1.89812 -0.00012 -0.00029 -0.00149 -0.00179 1.89633 A7 1.96124 -0.00010 -0.00110 -0.00006 -0.00116 1.96008 A8 1.96058 -0.00008 -0.00136 0.00020 -0.00117 1.95941 A9 1.89789 -0.00004 -0.00053 -0.00060 -0.00114 1.89675 A10 1.93384 0.00006 0.00050 0.00085 0.00135 1.93518 A11 1.85166 0.00015 0.00140 0.00031 0.00171 1.85337 A12 1.85158 0.00003 0.00140 -0.00077 0.00063 1.85221 A13 1.93383 0.00006 0.00049 0.00081 0.00130 1.93513 A14 1.96102 -0.00008 -0.00132 0.00012 -0.00120 1.95983 A15 1.85151 0.00003 0.00139 -0.00074 0.00065 1.85215 A16 1.96105 -0.00010 -0.00117 0.00006 -0.00112 1.95993 A17 1.85120 0.00014 0.00123 0.00034 0.00157 1.85278 A18 1.89812 -0.00003 -0.00033 -0.00066 -0.00099 1.89713 A19 1.75459 -0.00012 -0.00201 -0.00081 -0.00283 1.75176 A20 1.75533 -0.00013 -0.00163 -0.00118 -0.00282 1.75251 A21 1.75643 -0.00008 -0.00096 -0.00122 -0.00220 1.75423 D1 1.21146 -0.00002 -0.00005 0.00031 0.00024 1.21171 D2 3.00989 -0.00017 -0.00193 -0.00144 -0.00336 3.00653 D3 -3.01388 0.00016 0.00196 0.00129 0.00325 -3.01064 D4 -1.21546 0.00001 0.00009 -0.00046 -0.00036 -1.21582 D5 -0.90126 0.00007 0.00104 0.00077 0.00181 -0.89945 D6 0.89716 -0.00007 -0.00083 -0.00097 -0.00180 0.89537 D7 0.89839 -0.00011 -0.00146 -0.00108 -0.00254 0.89585 D8 -0.89915 0.00008 0.00095 0.00063 0.00158 -0.89757 D9 3.01156 -0.00017 -0.00226 -0.00130 -0.00356 3.00800 D10 1.21402 0.00002 0.00015 0.00041 0.00055 1.21458 D11 -1.21396 -0.00002 -0.00035 -0.00054 -0.00089 -1.21485 D12 -3.01149 0.00017 0.00205 0.00117 0.00322 -3.00827 D13 1.21433 0.00002 0.00055 0.00046 0.00100 1.21533 D14 3.01127 -0.00016 -0.00217 -0.00095 -0.00312 3.00814 D15 -3.01145 0.00017 0.00236 0.00120 0.00356 -3.00789 D16 -1.21451 -0.00001 -0.00036 -0.00021 -0.00057 -1.21508 D17 -0.89863 0.00011 0.00149 0.00110 0.00259 -0.89604 D18 0.89831 -0.00007 -0.00123 -0.00031 -0.00153 0.89677 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.009518 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-3.712872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196730 2.470650 1.413885 2 1 0 0.892935 2.454792 1.437459 3 1 0 -0.571060 3.494187 1.436677 4 1 0 -0.636018 1.852541 2.197046 5 6 0 -0.195674 -0.075356 -0.055972 6 1 0 -0.631821 -0.444034 0.872511 7 1 0 -0.571650 -0.607777 -0.929683 8 1 0 0.894123 -0.086585 -0.033423 9 6 0 -2.598444 1.623321 -0.056123 10 1 0 -2.972495 2.646936 -0.033525 11 1 0 -2.974357 1.091621 -0.930342 12 1 0 -2.800982 1.088531 0.871910 13 16 0 -0.703607 1.755076 -0.287149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090035 0.000000 3 H 1.090079 1.795446 0.000000 4 H 1.090125 1.810353 1.810355 0.000000 5 C 2.939834 3.133218 3.887230 2.997795 0.000000 6 H 2.996293 3.323739 3.978889 2.651163 1.090059 7 H 3.887105 4.138562 4.735585 3.979163 1.090046 8 H 3.134344 2.936340 4.138827 3.328143 1.090088 9 C 2.940599 3.887397 3.136698 2.996736 2.942586 10 H 3.135434 4.140322 2.940445 3.326505 3.888717 11 H 3.887459 4.735046 4.141369 3.978364 3.138063 12 H 2.997686 3.978887 3.328468 2.650804 3.000538 13 S 1.913762 2.452105 2.452274 2.487024 1.913615 6 7 8 9 10 6 H 0.000000 7 H 1.810617 0.000000 8 H 1.810246 1.795387 0.000000 9 C 3.000654 3.138279 3.888743 0.000000 10 H 3.981677 4.142500 4.735280 1.090051 0.000000 11 H 3.331065 2.942950 4.142194 1.090080 1.795352 12 H 2.655940 3.330633 3.981750 1.090077 1.810485 13 S 2.487177 2.452211 2.451293 1.913411 2.451039 11 12 13 11 H 0.000000 12 H 1.810575 0.000000 13 S 2.451566 2.487305 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 -0.231866 -1.681620 0.299788 2 1 0 -1.192711 -2.070842 -0.037047 3 1 0 0.585654 -2.317892 -0.039461 4 1 0 -0.207495 -1.516897 1.377121 5 6 0 -1.341979 1.040563 0.300495 6 1 0 -1.211788 0.936684 1.377754 7 1 0 -1.201029 2.067712 -0.036104 8 1 0 -2.300632 0.648460 -0.039403 9 6 0 1.573186 0.639783 0.300861 10 1 0 2.390515 0.003465 -0.038675 11 1 0 1.714467 1.666667 -0.036513 12 1 0 1.419526 0.575844 1.378159 13 16 0 0.000465 0.000903 -0.582044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4766407 5.4675891 3.4747383 Standard basis: 3-21G (6D, 7F) There are 58 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 58 basis functions, 99 primitive gaussians, 58 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 180.1809709045 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 58 RedAO= T NBF= 58 NBsUse= 58 1.00D-06 NBFU= 58 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=2477336. SCF Done: E(RB3LYP) = -515.052294000 A.U. after 9 cycles Convg = 0.5553D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052245 -0.000023325 -0.000062640 2 1 0.000033313 -0.000008268 -0.000029899 3 1 -0.000027063 -0.000024529 -0.000038525 4 1 0.000068913 0.000012202 -0.000035501 5 6 -0.000032473 0.000126211 -0.000018501 6 1 0.000024865 0.000004988 0.000024595 7 1 -0.000049898 0.000021268 0.000013959 8 1 0.000003469 0.000005183 -0.000011193 9 6 0.000104499 0.000001436 -0.000039529 10 1 -0.000039318 0.000010266 0.000024171 11 1 -0.000000773 -0.000033991 0.000020852 12 1 0.000003630 -0.000011896 -0.000017021 13 16 -0.000036918 -0.000079546 0.000169232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169232 RMS 0.000048887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000159448 RMS 0.000043858 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 1.86D-05 DEPred=-3.71D-06 R=-5.01D+00 Trust test=-5.01D+00 RLast= 1.21D-02 DXMaxT set to 6.27D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03596 0.03810 0.03813 0.04801 0.07460 Eigenvalues --- 0.09472 0.09475 0.09527 0.09731 0.09733 Eigenvalues --- 0.13330 0.14499 0.14872 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16059 0.16356 Eigenvalues --- 0.18045 0.32630 0.37187 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37237 0.37435 Eigenvalues --- 0.38281 0.64777 0.64890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.24273370D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84993 0.20488 -0.05481 Iteration 1 RMS(Cart)= 0.00057175 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05987 0.00003 -0.00003 0.00012 0.00008 2.05995 R2 2.05995 -0.00002 -0.00003 0.00001 -0.00002 2.05993 R3 2.06004 -0.00005 0.00002 -0.00006 -0.00004 2.06000 R4 3.61649 -0.00013 0.00001 -0.00056 -0.00054 3.61594 R5 2.05991 0.00001 0.00001 0.00008 0.00008 2.06000 R6 2.05989 -0.00001 -0.00003 0.00004 0.00001 2.05990 R7 2.05997 0.00000 -0.00003 0.00006 0.00003 2.05999 R8 3.61621 -0.00016 0.00002 -0.00061 -0.00059 3.61562 R9 2.05990 0.00003 -0.00003 0.00011 0.00008 2.05998 R10 2.05995 0.00000 -0.00003 0.00005 0.00003 2.05998 R11 2.05995 -0.00003 0.00000 0.00000 0.00000 2.05995 R12 3.61582 -0.00010 0.00005 -0.00057 -0.00052 3.61530 A1 1.93530 0.00004 -0.00015 0.00034 0.00019 1.93549 A2 1.95956 -0.00001 -0.00006 -0.00022 -0.00028 1.95928 A3 1.85308 -0.00002 0.00003 0.00000 0.00004 1.85312 A4 1.95951 0.00003 -0.00004 0.00001 -0.00003 1.95948 A5 1.85325 -0.00005 0.00001 -0.00007 -0.00006 1.85319 A6 1.89633 0.00002 0.00022 -0.00006 0.00016 1.89649 A7 1.96008 0.00001 0.00001 -0.00017 -0.00016 1.95992 A8 1.95941 -0.00001 -0.00003 -0.00018 -0.00021 1.95920 A9 1.89675 0.00000 0.00009 0.00003 0.00012 1.89687 A10 1.93518 0.00003 -0.00013 0.00029 0.00016 1.93534 A11 1.85337 -0.00005 -0.00005 -0.00004 -0.00009 1.85328 A12 1.85221 0.00001 0.00011 0.00010 0.00021 1.85242 A13 1.93513 0.00001 -0.00012 0.00015 0.00003 1.93515 A14 1.95983 -0.00001 -0.00002 -0.00016 -0.00018 1.95964 A15 1.85215 0.00005 0.00011 0.00030 0.00041 1.85257 A16 1.95993 -0.00001 -0.00001 -0.00032 -0.00033 1.95960 A17 1.85278 -0.00003 -0.00005 0.00007 0.00002 1.85280 A18 1.89713 0.00000 0.00010 0.00002 0.00012 1.89724 A19 1.75176 -0.00004 0.00012 -0.00021 -0.00008 1.75168 A20 1.75251 0.00009 0.00018 0.00046 0.00064 1.75315 A21 1.75423 -0.00004 0.00019 -0.00027 -0.00008 1.75414 D1 1.21171 0.00002 -0.00004 0.00025 0.00021 1.21191 D2 3.00653 -0.00001 0.00022 0.00003 0.00025 3.00677 D3 -3.01064 0.00003 -0.00019 0.00060 0.00041 -3.01023 D4 -1.21582 0.00000 0.00007 0.00038 0.00045 -1.21537 D5 -0.89945 0.00004 -0.00012 0.00055 0.00043 -0.89902 D6 0.89537 0.00001 0.00015 0.00033 0.00047 0.89584 D7 0.89585 0.00002 0.00016 -0.00026 -0.00010 0.89575 D8 -0.89757 -0.00005 -0.00010 -0.00064 -0.00073 -0.89830 D9 3.00800 0.00001 0.00020 -0.00047 -0.00027 3.00773 D10 1.21458 -0.00007 -0.00006 -0.00084 -0.00090 1.21367 D11 -1.21485 0.00002 0.00008 -0.00012 -0.00003 -1.21488 D12 -3.00827 -0.00005 -0.00018 -0.00049 -0.00067 -3.00894 D13 1.21533 0.00001 -0.00007 -0.00006 -0.00013 1.21520 D14 3.00814 -0.00001 0.00014 -0.00023 -0.00009 3.00806 D15 -3.00789 0.00002 -0.00018 0.00029 0.00011 -3.00778 D16 -1.21508 0.00000 0.00003 0.00012 0.00015 -1.21493 D17 -0.89604 -0.00001 -0.00017 -0.00005 -0.00021 -0.89625 D18 0.89677 -0.00003 0.00005 -0.00022 -0.00017 0.89661 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-2.884895D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9138 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.09 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.9136 -DE/DX = -0.0002 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,13) 1.9134 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.8847 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.2748 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.1738 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.2715 -DE/DX = 0.0 ! ! A5 A(3,1,13) 106.1836 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 108.6518 -DE/DX = 0.0 ! ! A7 A(6,5,7) 112.304 -DE/DX = 0.0 ! ! A8 A(6,5,8) 112.2657 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.6758 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.8777 -DE/DX = 0.0 ! ! A11 A(7,5,13) 106.19 -DE/DX = -0.0001 ! ! A12 A(8,5,13) 106.1237 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.8747 -DE/DX = 0.0 ! ! A14 A(10,9,12) 112.2897 -DE/DX = 0.0 ! ! A15 A(10,9,13) 106.1206 -DE/DX = 0.0 ! ! A16 A(11,9,12) 112.2959 -DE/DX = 0.0 ! ! A17 A(11,9,13) 106.1562 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.6975 -DE/DX = 0.0 ! ! A19 A(1,13,5) 100.3684 -DE/DX = 0.0 ! ! A20 A(1,13,9) 100.4115 -DE/DX = 0.0001 ! ! A21 A(5,13,9) 100.5098 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 69.4257 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 172.2612 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -172.4967 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -69.6612 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -51.5346 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 51.3009 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 51.3285 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -51.4271 -DE/DX = -0.0001 ! ! D9 D(7,5,13,1) 172.3458 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 69.5902 -DE/DX = -0.0001 ! ! D11 D(8,5,13,1) -69.6057 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -172.3613 -DE/DX = -0.0001 ! ! D13 D(10,9,13,1) 69.6333 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 172.3539 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -172.3395 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -69.6189 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -51.3393 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 51.3814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196730 2.470650 1.413885 2 1 0 0.892935 2.454792 1.437459 3 1 0 -0.571060 3.494187 1.436677 4 1 0 -0.636018 1.852541 2.197046 5 6 0 -0.195674 -0.075356 -0.055972 6 1 0 -0.631821 -0.444034 0.872511 7 1 0 -0.571650 -0.607777 -0.929683 8 1 0 0.894123 -0.086585 -0.033423 9 6 0 -2.598444 1.623321 -0.056123 10 1 0 -2.972495 2.646936 -0.033525 11 1 0 -2.974357 1.091621 -0.930342 12 1 0 -2.800982 1.088531 0.871910 13 16 0 -0.703607 1.755076 -0.287149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090035 0.000000 3 H 1.090079 1.795446 0.000000 4 H 1.090125 1.810353 1.810355 0.000000 5 C 2.939834 3.133218 3.887230 2.997795 0.000000 6 H 2.996293 3.323739 3.978889 2.651163 1.090059 7 H 3.887105 4.138562 4.735585 3.979163 1.090046 8 H 3.134344 2.936340 4.138827 3.328143 1.090088 9 C 2.940599 3.887397 3.136698 2.996736 2.942586 10 H 3.135434 4.140322 2.940445 3.326505 3.888717 11 H 3.887459 4.735046 4.141369 3.978364 3.138063 12 H 2.997686 3.978887 3.328468 2.650804 3.000538 13 S 1.913762 2.452105 2.452274 2.487024 1.913615 6 7 8 9 10 6 H 0.000000 7 H 1.810617 0.000000 8 H 1.810246 1.795387 0.000000 9 C 3.000654 3.138279 3.888743 0.000000 10 H 3.981677 4.142500 4.735280 1.090051 0.000000 11 H 3.331065 2.942950 4.142194 1.090080 1.795352 12 H 2.655940 3.330633 3.981750 1.090077 1.810485 13 S 2.487177 2.452211 2.451293 1.913411 2.451039 11 12 13 11 H 0.000000 12 H 1.810575 0.000000 13 S 2.451566 2.487305 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 -0.231866 -1.681620 0.299788 2 1 0 -1.192711 -2.070842 -0.037047 3 1 0 0.585654 -2.317892 -0.039461 4 1 0 -0.207495 -1.516897 1.377121 5 6 0 -1.341979 1.040563 0.300495 6 1 0 -1.211788 0.936684 1.377754 7 1 0 -1.201029 2.067712 -0.036104 8 1 0 -2.300632 0.648460 -0.039403 9 6 0 1.573186 0.639783 0.300861 10 1 0 2.390515 0.003465 -0.038675 11 1 0 1.714467 1.666667 -0.036513 12 1 0 1.419526 0.575844 1.378159 13 16 0 0.000465 0.000903 -0.582044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4766407 5.4675891 3.4747383 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.52670 -10.36458 -10.36455 -10.36454 -8.16705 Alpha occ. eigenvalues -- -6.13318 -6.13317 -6.12636 -1.05894 -0.91971 Alpha occ. eigenvalues -- -0.91958 -0.82227 -0.66688 -0.65845 -0.65840 Alpha occ. eigenvalues -- -0.62777 -0.62762 -0.61202 -0.57798 -0.57790 Alpha occ. eigenvalues -- -0.52032 Alpha virt. eigenvalues -- -0.18884 -0.18857 -0.17102 -0.08512 -0.04441 Alpha virt. eigenvalues -- -0.03033 -0.03024 -0.01314 -0.01294 0.01110 Alpha virt. eigenvalues -- 0.01135 0.02218 0.29391 0.32711 0.32719 Alpha virt. eigenvalues -- 0.40162 0.40183 0.43211 0.49020 0.57697 Alpha virt. eigenvalues -- 0.57699 0.62099 0.69543 0.69559 0.74963 Alpha virt. eigenvalues -- 0.79939 0.84251 0.84266 0.86485 0.88294 Alpha virt. eigenvalues -- 0.88514 0.88539 0.90486 0.90541 1.50672 Alpha virt. eigenvalues -- 1.50733 1.68711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.625021 0.349531 0.349545 0.345416 -0.027401 -0.001333 2 H 0.349531 0.407229 -0.013478 -0.015603 0.000282 -0.000070 3 H 0.349545 -0.013478 0.407155 -0.015607 0.001192 -0.000002 4 H 0.345416 -0.015603 -0.015607 0.438189 -0.001326 0.003223 5 C -0.027401 0.000282 0.001192 -0.001326 5.624999 0.345449 6 H -0.001333 -0.000070 -0.000002 0.003223 0.345449 0.438054 7 H 0.001192 -0.000010 -0.000016 -0.000002 0.349561 -0.015570 8 H 0.000286 0.000970 -0.000010 -0.000070 0.349487 -0.015616 9 C -0.027349 0.001192 0.000291 -0.001338 -0.027215 -0.001325 10 H 0.000285 -0.000010 0.000958 -0.000069 0.001189 -0.000002 11 H 0.001192 -0.000016 -0.000010 -0.000002 0.000280 -0.000069 12 H -0.001334 -0.000002 -0.000070 0.003227 -0.001327 0.003189 13 S 0.167567 -0.032873 -0.032865 -0.038870 0.167503 -0.038835 7 8 9 10 11 12 1 C 0.001192 0.000286 -0.027349 0.000285 0.001192 -0.001334 2 H -0.000010 0.000970 0.001192 -0.000010 -0.000016 -0.000002 3 H -0.000016 -0.000010 0.000291 0.000958 -0.000010 -0.000070 4 H -0.000002 -0.000070 -0.001338 -0.000069 -0.000002 0.003227 5 C 0.349561 0.349487 -0.027215 0.001189 0.000280 -0.001327 6 H -0.015570 -0.015616 -0.001325 -0.000002 -0.000069 0.003189 7 H 0.407104 -0.013485 0.000281 -0.000010 0.000953 -0.000069 8 H -0.013485 0.407346 0.001189 -0.000016 -0.000010 -0.000002 9 C 0.000281 0.001189 5.625214 0.349505 0.349524 0.345461 10 H -0.000010 -0.000016 0.349505 0.407274 -0.013484 -0.015589 11 H 0.000953 -0.000010 0.349524 -0.013484 0.407193 -0.015573 12 H -0.000069 -0.000002 0.345461 -0.015589 -0.015573 0.437959 13 S -0.032857 -0.032942 0.167406 -0.032956 -0.032907 -0.038800 13 1 C 0.167567 2 H -0.032873 3 H -0.032865 4 H -0.038870 5 C 0.167503 6 H -0.038835 7 H -0.032857 8 H -0.032942 9 C 0.167406 10 H -0.032956 11 H -0.032907 12 H -0.038800 13 S 15.129394 Mulliken atomic charges: 1 1 C -0.782618 2 H 0.302858 3 H 0.302916 4 H 0.282832 5 C -0.782672 6 H 0.282906 7 H 0.302927 8 H 0.302873 9 C -0.782836 10 H 0.302924 11 H 0.302928 12 H 0.282929 13 S 0.682033 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.105988 5 C 0.106034 9 C 0.105945 13 S 0.682033 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 436.7660 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0010 Z= 1.2886 Tot= 1.2886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4034 YY= -23.4179 ZZ= -31.6465 XY= -0.0003 XZ= 0.0003 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7526 YY= 2.7380 ZZ= -5.4906 XY= -0.0003 XZ= 0.0003 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0729 YYY= -2.4689 ZZZ= 6.3652 XYY= -1.0766 XXY= 2.4804 XXZ= -0.8606 XZZ= 0.0030 YZZ= -0.0066 YYZ= -0.8612 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.2548 YYYY= -204.8170 ZZZZ= -83.8840 XXXY= 0.0186 XXXZ= 0.9675 YYYX= -0.0202 YYYZ= -2.2031 ZZZX= 0.0059 ZZZY= -0.0050 XXYY= -68.3410 XXZZ= -54.6044 YYZZ= -54.5652 XXYZ= 2.2248 YYXZ= -0.9742 ZZXY= -0.0070 N-N= 1.801809709045D+02 E-N=-1.566274597440D+03 KE= 5.125415105850D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\3-21G\C3H9S1(1+)\SCAN-USER-1\21-Jan-2 013\0\\# opt b3lyp/3-21g geom=connectivity\\Title Card Required\\1,1\C ,-0.1967295392,2.4706497987,1.4138852672\H,0.8929351767,2.4547924863,1 .4374586061\H,-0.5710601859,3.4941873694,1.4366766439\H,-0.6360182141, 1.8525408791,2.1970455335\C,-0.1956735995,-0.0753560975,-0.0559717576\ H,-0.6318205069,-0.444033812,0.8725110595\H,-0.5716503243,-0.607776587 8,-0.9296826651\H,0.8941233656,-0.0865854648,-0.0334227366\C,-2.598443 9385,1.6233214671,-0.0561233017\H,-2.9724950196,2.6469362246,-0.033524 9443\H,-2.9743568579,1.0916211464,-0.9303419916\H,-2.8009822332,1.0885 309283,0.8719102075\S,-0.7036066233,1.7550764522,-0.2871488408\\Versio n=EM64L-G09RevC.01\State=1-A\HF=-515.052294\RMSD=5.553e-09\RMSF=4.889e -05\Dipole=-0.1688155,-0.238951,0.4140552\Quadrupole=1.3631048,0.67806 25,-2.0411674,-0.9668672,1.666391,2.3545581\PG=C01 [X(C3H9S1)]\\@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:33:10 2013.