Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66200/Gau-14150.inp -scrdir=/home/scan-user-1/run/66200/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14151. 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 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955672.cx1b/rwf ----------------------------------------- # opt b3lyp/6-31+g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- [S(CH3)3] OPT ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.44674 0.36082 0. H 0.62326 0.36064 0.0001 H -0.80323 1.36969 -0.0001 H -0.80357 -0.14346 0.87365 C -0.44674 0.36082 -2.51481 H 0.62326 0.36251 -2.51383 H -0.80181 -0.1447 -3.38846 H -0.80499 1.36907 -2.51579 C -0.44676 -1.81706 -1.2574 H 0.62324 -1.81708 -1.25759 H -0.80329 -2.32141 -0.38366 H -0.80358 -2.32151 -2.13097 S -0.96008 -0.36513 -1.2574 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) 109.4713 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.9889 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 179.9889 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 179.9889 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -60.0111 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 59.8889 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -60.1111 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 179.8889 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 59.8889 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -60.1111 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 179.8889 estimate D2E/DX2 ! ! D13 D(10,9,13,1) -60.0104 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 59.9897 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 59.9897 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 179.9897 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 179.9897 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -60.0103 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 -0.446735 0.360825 0.000000 2 1 0 0.623265 0.360642 0.000097 3 1 0 -0.803230 1.369691 -0.000098 4 1 0 -0.803568 -0.143461 0.873651 5 6 0 -0.446735 0.360825 -2.514810 6 1 0 0.623263 0.362506 -2.513832 7 1 0 -0.801810 -0.144702 -3.388460 8 1 0 -0.804986 1.369069 -2.515789 9 6 0 -0.446762 -1.817064 -1.257405 10 1 0 0.623238 -1.817076 -1.257587 11 1 0 -0.803286 -2.321409 -0.383663 12 1 0 -0.803583 -2.321515 -2.130965 13 16 0 -0.960078 -0.365132 -1.257405 --------------------------------------------------------------------- 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 2.514810 2.733068 2.732888 3.444315 0.000000 6 H 2.732078 2.513930 3.060746 3.710376 1.070000 7 H 3.444314 3.710597 3.711386 4.262112 1.070000 8 H 2.733879 3.063741 2.515692 3.711611 1.070000 9 C 2.514809 2.732887 3.444314 2.733067 2.514809 10 H 2.733061 2.514802 3.711008 3.062506 2.732893 11 H 2.732893 3.061980 3.710976 2.514816 3.444314 12 H 3.444314 3.710969 4.262112 3.711016 2.733061 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 2.733877 2.732077 3.444313 0.000000 10 H 2.515697 3.060754 3.711390 1.070000 0.000000 11 H 3.711612 3.710372 4.262111 1.070000 1.747303 12 H 3.063731 2.513923 3.710593 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 -0.166124 -0.725963 1.257405 2 1 0 -1.236124 -0.725793 1.257502 3 1 0 0.190383 -1.734825 1.257307 4 1 0 0.190702 -0.221673 2.131056 5 6 0 -0.166124 -0.725963 -1.257405 6 1 0 -1.236122 -0.727657 -1.256427 7 1 0 0.188945 -0.220431 -2.131055 8 1 0 0.192139 -1.734202 -1.258384 9 6 0 -0.166124 1.451926 0.000000 10 1 0 -1.236124 1.451925 -0.000182 11 1 0 0.190394 1.956276 0.873742 12 1 0 0.190691 1.956381 -0.873560 13 16 0 0.347209 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8213229 7.8213180 4.5933772 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.4470076170 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=32190187. SCF Done: E(RB3LYP) = -517.551183193 A.U. after 9 cycles Convg = 0.3904D-08 -V/T = 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.14701 -10.40178 -10.40178 -10.40177 -8.22168 Alpha occ. eigenvalues -- -6.18407 -6.18406 -6.17544 -1.18344 -0.98349 Alpha occ. eigenvalues -- -0.98349 -0.80305 -0.73169 -0.71571 -0.71570 Alpha occ. eigenvalues -- -0.64645 -0.64644 -0.61621 -0.61620 -0.61609 Alpha occ. eigenvalues -- -0.47289 Alpha virt. eigenvalues -- -0.15885 -0.12475 -0.12474 -0.12421 -0.11835 Alpha virt. eigenvalues -- -0.11834 -0.09546 -0.08412 -0.08405 -0.06692 Alpha virt. eigenvalues -- -0.06690 -0.05827 -0.04374 -0.04373 -0.03600 Alpha virt. eigenvalues -- -0.02013 -0.01122 -0.01109 0.02619 0.02642 Alpha virt. eigenvalues -- 0.02645 0.06237 0.06241 0.07089 0.09115 Alpha virt. eigenvalues -- 0.15305 0.15307 0.18411 0.28709 0.28710 Alpha virt. eigenvalues -- 0.30155 0.32744 0.36658 0.36660 0.48232 Alpha virt. eigenvalues -- 0.48237 0.48521 0.50885 0.56074 0.56079 Alpha virt. eigenvalues -- 0.58321 0.58322 0.60797 0.67817 0.74760 Alpha virt. eigenvalues -- 0.74761 0.76322 0.78850 0.82671 0.82676 Alpha virt. eigenvalues -- 0.88499 0.88499 0.93522 1.06775 1.06777 Alpha virt. eigenvalues -- 1.08428 1.19674 1.19681 1.23586 1.30087 Alpha virt. eigenvalues -- 1.30092 1.43821 1.43831 1.56110 1.81763 Alpha virt. eigenvalues -- 1.81766 1.81998 1.87248 1.90165 1.90166 Alpha virt. eigenvalues -- 1.93469 1.94297 1.94298 2.00440 2.12804 Alpha virt. eigenvalues -- 2.12805 2.17014 2.24679 2.25299 2.25314 Alpha virt. eigenvalues -- 2.31932 2.31939 2.46563 2.46848 2.46850 Alpha virt. eigenvalues -- 2.64152 2.64153 2.68137 2.70869 2.70870 Alpha virt. eigenvalues -- 2.71917 3.07361 3.10189 3.10191 3.23089 Alpha virt. eigenvalues -- 3.23636 3.23782 3.23786 3.29666 3.29667 Alpha virt. eigenvalues -- 3.82353 4.29354 4.31703 4.31704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.724902 0.364213 0.407711 0.407644 0.081324 -0.033833 2 H 0.364213 0.494597 -0.023848 -0.023845 -0.033924 0.009446 3 H 0.407711 -0.023848 0.437111 -0.005584 0.002028 -0.001460 4 H 0.407644 -0.023845 -0.005584 0.437104 0.026762 -0.000217 5 C 0.081324 -0.033924 0.002028 0.026762 5.724728 0.364257 6 H -0.033833 0.009446 -0.001460 -0.000217 0.364257 0.494599 7 H 0.026803 -0.000217 0.000209 -0.000131 0.407653 -0.023828 8 H 0.001883 -0.001449 0.003695 0.000208 0.407671 -0.023871 9 C 0.081623 -0.033783 0.026751 0.001915 0.081792 -0.033830 10 H -0.033879 0.009431 -0.000218 -0.001452 -0.033764 0.009415 11 H 0.001941 -0.001455 0.000209 0.003700 0.026759 -0.000218 12 H 0.026765 -0.000218 -0.000131 0.000209 0.001848 -0.001446 13 S -0.546272 0.024622 -0.085138 -0.084976 -0.546166 0.024550 7 8 9 10 11 12 1 C 0.026803 0.001883 0.081623 -0.033879 0.001941 0.026765 2 H -0.000217 -0.001449 -0.033783 0.009431 -0.001455 -0.000218 3 H 0.000209 0.003695 0.026751 -0.000218 0.000209 -0.000131 4 H -0.000131 0.000208 0.001915 -0.001452 0.003700 0.000209 5 C 0.407653 0.407671 0.081792 -0.033764 0.026759 0.001848 6 H -0.023828 -0.023871 -0.033830 0.009415 -0.000218 -0.001446 7 H 0.437159 -0.005581 0.001994 -0.001457 0.000210 0.003705 8 H -0.005581 0.437070 0.026715 -0.000218 -0.000131 0.000210 9 C 0.001994 0.026715 5.724814 0.364349 0.407649 0.407603 10 H -0.001457 -0.000218 0.364349 0.494612 -0.023855 -0.023852 11 H 0.000210 -0.000131 0.407649 -0.023855 0.437103 -0.005573 12 H 0.003705 0.000210 0.407603 -0.023852 -0.005573 0.437094 13 S -0.085114 -0.084924 -0.546335 0.024457 -0.085013 -0.084884 13 1 C -0.546272 2 H 0.024622 3 H -0.085138 4 H -0.084976 5 C -0.546166 6 H 0.024550 7 H -0.085114 8 H -0.084924 9 C -0.546335 10 H 0.024457 11 H -0.085013 12 H -0.084884 13 S 17.623434 Mulliken atomic charges: 1 1 C -0.510827 2 H 0.216431 3 H 0.238666 4 H 0.238663 5 C -0.510968 6 H 0.216437 7 H 0.238595 8 H 0.238723 9 C -0.511257 10 H 0.216431 11 H 0.238674 12 H 0.238672 13 S 0.451760 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182933 5 C 0.182788 9 C 0.182519 13 S 0.451760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 340.2673 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7655 Y= 0.0001 Z= 0.0000 Tot= 0.7655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3165 YY= -23.3547 ZZ= -23.3534 XY= -0.0004 XZ= 0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3083 YY= 2.6535 ZZ= 2.6548 XY= -0.0004 XZ= 0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3819 YYY= 0.9078 ZZZ= -0.0010 XYY= 2.3027 XXY= -0.0035 XXZ= 0.0020 XZZ= 2.2984 YZZ= -0.9030 YYZ= -0.0016 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.6650 YYYY= -161.8511 ZZZZ= -161.8333 XXXY= 0.0024 XXXZ= -0.0013 YYYX= -1.5180 YYYZ= 0.0000 ZZZX= 0.0097 ZZZY= -0.0054 XXYY= -41.5577 XXZZ= -41.5687 YYZZ= -53.9412 XXYZ= 0.0032 YYXZ= -0.0051 ZZXY= 1.5105 N-N= 2.104470076170D+02 E-N=-1.633069614500D+03 KE= 5.169817614734D+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 0.066357625 0.074216263 0.128579361 2 1 0.023172367 0.006179089 0.010675210 3 1 -0.004612787 0.015775158 0.005804015 4 1 -0.004610193 -0.002853935 0.016548999 5 6 0.066371194 0.074241802 -0.128566486 6 1 0.023171170 0.006196504 -0.010669677 7 1 -0.004595702 -0.002869465 -0.016548463 8 1 -0.004627135 0.015765962 -0.005817044 9 6 0.066410951 -0.148443798 0.000002013 10 1 0.023167090 -0.012262316 -0.000000241 11 1 -0.004612356 -0.012954379 0.010742116 12 1 -0.004617500 -0.012955252 -0.010736155 13 16 -0.240974724 -0.000035633 -0.000013650 ------------------------------------------------------------------- Cartesian Forces: Max 0.240974724 RMS 0.060190614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.202726908 RMS 0.050138145 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=-1.63473564D-01 EMin= 3.80960295D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.08613168 RMS(Int)= 0.00040230 Iteration 2 RMS(Cart)= 0.00028475 RMS(Int)= 0.00010668 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00010668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02318 0.00000 0.02812 0.02812 2.05012 R2 2.02201 0.01641 0.00000 0.01990 0.01990 2.04191 R3 2.02201 0.01639 0.00000 0.01989 0.01989 2.04189 R4 2.91018 0.20272 0.00000 0.16232 0.16232 3.07250 R5 2.02201 0.02318 0.00000 0.02811 0.02811 2.05012 R6 2.02201 0.01639 0.00000 0.01988 0.01988 2.04189 R7 2.02201 0.01641 0.00000 0.01991 0.01991 2.04191 R8 2.91018 0.20273 0.00000 0.16233 0.16233 3.07251 R9 2.02201 0.02316 0.00000 0.02809 0.02809 2.05010 R10 2.02201 0.01642 0.00000 0.01992 0.01992 2.04192 R11 2.02201 0.01642 0.00000 0.01991 0.01991 2.04192 R12 2.91018 0.20271 0.00000 0.16231 0.16231 3.07249 A1 1.91063 -0.00815 0.00000 -0.01556 -0.01577 1.89486 A2 1.91063 -0.00814 0.00000 -0.01553 -0.01574 1.89489 A3 1.91063 0.01679 0.00000 0.03455 0.03433 1.94497 A4 1.91063 -0.00726 0.00000 -0.01624 -0.01625 1.89439 A5 1.91063 0.00339 0.00000 0.00639 0.00628 1.91691 A6 1.91063 0.00338 0.00000 0.00638 0.00627 1.91690 A7 1.91063 -0.00815 0.00000 -0.01554 -0.01575 1.89488 A8 1.91063 -0.00815 0.00000 -0.01556 -0.01576 1.89487 A9 1.91063 0.01679 0.00000 0.03456 0.03435 1.94498 A10 1.91063 -0.00726 0.00000 -0.01624 -0.01625 1.89439 A11 1.91063 0.00338 0.00000 0.00637 0.00625 1.91689 A12 1.91063 0.00339 0.00000 0.00640 0.00629 1.91692 A13 1.91063 -0.00812 0.00000 -0.01549 -0.01570 1.89494 A14 1.91063 -0.00812 0.00000 -0.01548 -0.01569 1.89494 A15 1.91063 0.01669 0.00000 0.03436 0.03415 1.94478 A16 1.91063 -0.00731 0.00000 -0.01634 -0.01635 1.89428 A17 1.91063 0.00343 0.00000 0.00647 0.00636 1.91699 A18 1.91063 0.00343 0.00000 0.00648 0.00636 1.91699 A19 1.91063 -0.00232 0.00000 -0.00676 -0.00684 1.90380 A20 1.91063 -0.00231 0.00000 -0.00674 -0.00682 1.90382 A21 1.91063 -0.00230 0.00000 -0.00672 -0.00680 1.90383 D1 -1.04739 0.00283 0.00000 0.00826 0.00825 -1.03914 D2 1.04700 -0.00282 0.00000 -0.00824 -0.00822 1.03878 D3 1.04700 0.00520 0.00000 0.01428 0.01434 1.06135 D4 3.14140 -0.00045 0.00000 -0.00222 -0.00213 3.13927 D5 3.14140 0.00045 0.00000 0.00221 0.00212 -3.13966 D6 -1.04739 -0.00520 0.00000 -0.01428 -0.01435 -1.06174 D7 1.04526 -0.00282 0.00000 -0.00822 -0.00820 1.03705 D8 -1.04914 0.00284 0.00000 0.00829 0.00828 -1.04086 D9 3.13965 -0.00044 0.00000 -0.00219 -0.00209 3.13756 D10 1.04526 0.00521 0.00000 0.01432 0.01439 1.05965 D11 -1.04914 -0.00519 0.00000 -0.01425 -0.01432 -1.06346 D12 3.13965 0.00046 0.00000 0.00225 0.00216 -3.14137 D13 -1.04738 0.00283 0.00000 0.00826 0.00825 -1.03913 D14 1.04702 -0.00283 0.00000 -0.00825 -0.00824 1.03877 D15 1.04702 0.00521 0.00000 0.01430 0.01437 1.06139 D16 3.14141 -0.00045 0.00000 -0.00222 -0.00213 3.13929 D17 3.14141 0.00045 0.00000 0.00221 0.00212 -3.13965 D18 -1.04738 -0.00521 0.00000 -0.01430 -0.01437 -1.06175 Item Value Threshold Converged? Maximum Force 0.202727 0.000450 NO RMS Force 0.050138 0.000300 NO Maximum Displacement 0.202204 0.001800 NO RMS Displacement 0.085955 0.001200 NO Predicted change in Energy=-7.921069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446211 0.399456 0.066920 2 1 0 0.638255 0.414227 0.092905 3 1 0 -0.804558 1.418779 0.077917 4 1 0 -0.804912 -0.100437 0.955160 5 6 0 -0.446204 0.399477 -2.581726 6 1 0 0.638260 0.416081 -2.606663 7 1 0 -0.803170 -0.101662 -3.469961 8 1 0 -0.806283 1.418177 -2.593805 9 6 0 -0.446266 -1.894355 -1.257404 10 1 0 0.638191 -1.924078 -1.257575 11 1 0 -0.804634 -2.413609 -0.380186 12 1 0 -0.804920 -2.413721 -2.134439 13 16 0 -0.998558 -0.365139 -1.257409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084878 0.000000 3 H 1.080533 1.758140 0.000000 4 H 1.080523 1.758151 1.754301 0.000000 5 C 2.648646 2.886160 2.870730 3.590007 0.000000 6 H 2.885204 2.699568 3.208441 3.877644 1.084878 7 H 3.589995 3.877868 3.859945 4.425121 1.080521 8 H 2.871742 3.211388 2.671722 3.860225 1.080533 9 C 2.648661 2.886013 3.590029 2.870925 2.648678 10 H 2.886005 2.700271 3.878112 3.210048 2.885862 11 H 2.870838 3.209736 3.859671 2.670939 3.590085 12 H 3.590072 3.878286 4.425220 3.859650 2.871032 13 S 1.625896 2.260512 2.236759 2.236744 1.625900 6 7 8 9 10 6 H 0.000000 7 H 1.758142 0.000000 8 H 1.758143 1.754300 0.000000 9 C 2.887007 2.869936 3.590048 0.000000 10 H 2.701182 3.208329 3.878490 1.084865 0.000000 11 H 3.878955 3.858991 4.425234 1.080539 1.758180 12 H 3.211471 2.670063 3.859334 1.080538 1.758184 13 S 2.260523 2.236735 2.236770 1.625893 2.260362 11 12 13 11 H 0.000000 12 H 1.754253 0.000000 13 S 2.236818 2.236820 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 -0.443304 -1.463535 0.179876 2 1 0 -0.451814 -1.492205 1.264342 3 1 0 -1.433390 -1.706113 -0.178506 4 1 0 0.245549 -2.214773 -0.178806 5 6 0 -1.045829 1.115668 0.179878 6 1 0 -1.067707 1.136168 1.264341 7 1 0 -0.759867 2.094616 -0.177073 8 1 0 -2.040557 0.895702 -0.180237 9 6 0 1.489119 0.347858 0.179898 10 1 0 1.517987 0.354779 1.264357 11 1 0 2.194319 -0.388243 -0.178450 12 1 0 1.795377 1.320045 -0.178739 13 16 0 0.000012 0.000005 -0.372447 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0869069 7.0867322 4.1574274 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.0967186591 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=32190187. SCF Done: E(RB3LYP) = -517.630433141 A.U. after 11 cycles Convg = 0.6155D-08 -V/T = 2.0029 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 0.046761520 0.040149807 0.069617044 2 1 0.009533672 0.002605830 0.004547401 3 1 -0.004283400 0.007731861 0.001325036 4 1 -0.004271233 -0.002707920 0.007391664 5 6 0.046740050 0.040191219 -0.069567772 6 1 0.009600075 0.002601048 -0.004536388 7 1 -0.004276159 -0.002689233 -0.007409252 8 1 -0.004279797 0.007764092 -0.001363229 9 6 0.046734950 -0.080414458 -0.000060947 10 1 0.009539520 -0.005295772 -0.000030569 11 1 -0.004255826 -0.005065771 0.006038447 12 1 -0.004277779 -0.005025998 -0.006026585 13 16 -0.143265592 0.000155295 0.000075151 ------------------------------------------------------------------- Cartesian Forces: Max 0.143265592 RMS 0.034825029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.106341589 RMS 0.026237624 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= -7.92D-02 DEPred=-7.92D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0819D-01 Trust test= 1.00D+00 RLast= 3.03D-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)= 0.11522847 RMS(Int)= 0.03019209 Iteration 2 RMS(Cart)= 0.05641693 RMS(Int)= 0.00060067 Iteration 3 RMS(Cart)= 0.00002663 RMS(Int)= 0.00059997 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 0.00967 0.05623 0.00000 0.05623 2.10635 R2 2.04191 0.00874 0.03981 0.00000 0.03981 2.08172 R3 2.04189 0.00874 0.03977 0.00000 0.03977 2.08166 R4 3.07250 0.10618 0.32464 0.00000 0.32464 3.39714 R5 2.05012 0.00974 0.05623 0.00000 0.05623 2.10635 R6 2.04189 0.00876 0.03977 0.00000 0.03977 2.08166 R7 2.04191 0.00876 0.03981 0.00000 0.03981 2.08172 R8 3.07251 0.10624 0.32465 0.00000 0.32465 3.39716 R9 2.05010 0.00969 0.05618 0.00000 0.05618 2.10628 R10 2.04192 0.00875 0.03983 0.00000 0.03983 2.08176 R11 2.04192 0.00872 0.03983 0.00000 0.03983 2.08175 R12 3.07249 0.10634 0.32463 0.00000 0.32463 3.39712 A1 1.89486 -0.00199 -0.03154 0.00000 -0.03269 1.86218 A2 1.89489 -0.00202 -0.03148 0.00000 -0.03262 1.86227 A3 1.94497 0.00814 0.06867 0.00000 0.06742 2.01238 A4 1.89439 -0.00179 -0.03249 0.00000 -0.03248 1.86190 A5 1.91691 -0.00134 0.01256 0.00000 0.01189 1.92880 A6 1.91690 -0.00125 0.01254 0.00000 0.01187 1.92877 A7 1.89488 -0.00202 -0.03150 0.00000 -0.03265 1.86224 A8 1.89487 -0.00200 -0.03153 0.00000 -0.03268 1.86219 A9 1.94498 0.00810 0.06869 0.00000 0.06744 2.01242 A10 1.89439 -0.00183 -0.03249 0.00000 -0.03248 1.86190 A11 1.91689 -0.00125 0.01251 0.00000 0.01184 1.92873 A12 1.91692 -0.00125 0.01258 0.00000 0.01191 1.92883 A13 1.89494 -0.00206 -0.03139 0.00000 -0.03254 1.86240 A14 1.89494 -0.00205 -0.03138 0.00000 -0.03253 1.86242 A15 1.94478 0.00818 0.06829 0.00000 0.06704 2.01182 A16 1.89428 -0.00181 -0.03270 0.00000 -0.03269 1.86159 A17 1.91699 -0.00123 0.01272 0.00000 0.01205 1.92904 A18 1.91699 -0.00128 0.01272 0.00000 0.01205 1.92905 A19 1.90380 -0.00269 -0.01368 0.00000 -0.01416 1.88964 A20 1.90382 -0.00266 -0.01363 0.00000 -0.01412 1.88970 A21 1.90383 -0.00280 -0.01360 0.00000 -0.01409 1.88975 D1 -1.03914 0.00328 0.01650 0.00000 0.01643 -1.02272 D2 1.03878 -0.00326 -0.01645 0.00000 -0.01638 1.02240 D3 1.06135 0.00517 0.02869 0.00000 0.02906 1.09040 D4 3.13927 -0.00137 -0.00426 0.00000 -0.00375 3.13552 D5 -3.13966 0.00137 0.00424 0.00000 0.00373 -3.13593 D6 -1.06174 -0.00517 -0.02870 0.00000 -0.02907 -1.09081 D7 1.03705 -0.00321 -0.01641 0.00000 -0.01634 1.02072 D8 -1.04086 0.00325 0.01656 0.00000 0.01649 -1.02437 D9 3.13756 -0.00133 -0.00419 0.00000 -0.00368 3.13388 D10 1.05965 0.00513 0.02878 0.00000 0.02914 1.08879 D11 -1.06346 -0.00511 -0.02864 0.00000 -0.02901 -1.09246 D12 -3.14137 0.00134 0.00432 0.00000 0.00381 -3.13756 D13 -1.03913 0.00322 0.01651 0.00000 0.01643 -1.02269 D14 1.03877 -0.00326 -0.01649 0.00000 -0.01642 1.02236 D15 1.06139 0.00511 0.02874 0.00000 0.02911 1.09049 D16 3.13929 -0.00136 -0.00425 0.00000 -0.00374 3.13554 D17 -3.13965 0.00134 0.00425 0.00000 0.00374 -3.13591 D18 -1.06175 -0.00513 -0.02875 0.00000 -0.02911 -1.09086 Item Value Threshold Converged? Maximum Force 0.106342 0.000450 NO RMS Force 0.026238 0.000300 NO Maximum Displacement 0.402945 0.001800 NO RMS Displacement 0.170784 0.001200 NO Predicted change in Energy=-8.913978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444328 0.475955 0.199435 2 1 0 0.666632 0.521014 0.277854 3 1 0 -0.806378 1.515820 0.232919 4 1 0 -0.806770 -0.014708 1.116680 5 6 0 -0.444303 0.476022 -2.714233 6 1 0 0.666651 0.522847 -2.791663 7 1 0 -0.805060 -0.015896 -3.631465 8 1 0 -0.808041 1.515263 -2.748809 9 6 0 -0.444450 -2.047413 -1.257402 10 1 0 0.666513 -2.137307 -1.257548 11 1 0 -0.806503 -2.596561 -0.373707 12 1 0 -0.806765 -2.596684 -2.140908 13 16 0 -1.078208 -0.365154 -1.257417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114635 0.000000 3 H 1.101599 1.778037 0.000000 4 H 1.101569 1.778072 1.767357 0.000000 5 C 2.913667 3.191987 3.146105 3.879187 0.000000 6 H 3.191103 3.069518 3.507692 4.211304 1.114633 7 H 3.879154 4.211523 4.156876 4.748146 1.101564 8 H 3.147155 3.510538 2.981728 4.157261 1.101600 9 C 2.913719 3.191917 3.879263 3.146337 2.913774 10 H 3.191536 3.069875 4.211441 3.508981 3.191447 11 H 3.146428 3.509121 4.156882 2.981144 3.879434 12 H 3.879391 4.212049 4.748447 4.156739 3.146681 13 S 1.797689 2.487332 2.415172 2.415125 1.797699 6 7 8 9 10 6 H 0.000000 7 H 1.778045 0.000000 8 H 1.778044 1.767354 0.000000 9 C 3.192921 3.145358 3.879324 0.000000 10 H 3.070820 3.507335 4.211821 1.114594 0.000000 11 H 4.212766 4.156058 4.748495 1.101618 1.778163 12 H 3.510828 2.980307 4.156640 1.101614 1.778174 13 S 2.487366 2.415097 2.415203 1.797678 2.486881 11 12 13 11 H 0.000000 12 H 1.767201 0.000000 13 S 2.415355 2.415360 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 -0.483822 -1.611142 0.208862 2 1 0 -0.509738 -1.697831 1.319819 3 1 0 -1.488137 -1.882689 -0.153266 4 1 0 0.204520 -2.391081 -0.153538 5 6 0 -1.153453 1.224532 0.208870 6 1 0 -1.216902 1.289117 1.319820 7 1 0 -0.885454 2.230265 -0.151855 8 1 0 -2.172800 1.019368 -0.154947 9 6 0 1.637231 0.386580 0.208922 10 1 0 1.724602 0.407366 1.319892 11 1 0 2.374783 -0.347266 -0.153084 12 1 0 1.968798 1.372668 -0.153357 13 16 0 0.000037 0.000016 -0.424963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8946394 5.8942057 3.4566771 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.9015388732 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=32190194. EnCoef did 10 forward-backward iterations SCF Done: E(RB3LYP) = -517.674691216 A.U. after 9 cycles Convg = 0.9300D-08 -V/T = 2.0053 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 0.026479392 0.011547774 0.020038601 2 1 -0.011551528 -0.004385370 -0.007532305 3 1 -0.003289677 -0.006605254 -0.007033808 4 1 -0.003286317 -0.002795756 -0.009218806 5 6 0.026475408 0.011587750 -0.020034923 6 1 -0.011556716 -0.004385210 0.007524757 7 1 -0.003298067 -0.002788267 0.009196952 8 1 -0.003287024 -0.006595216 0.007028563 9 6 0.026467737 -0.023184461 -0.000048975 10 1 -0.011543419 0.008648031 0.000006374 11 1 -0.003272778 0.009389483 -0.002187382 12 1 -0.003279317 0.009428341 0.002190805 13 16 -0.025057694 0.000138154 0.000070148 ------------------------------------------------------------------- Cartesian Forces: Max 0.026479392 RMS 0.011970129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012228120 RMS 0.006465464 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 0.06200 0.08561 Eigenvalues --- 0.08561 0.08563 0.09041 0.09042 0.09055 Eigenvalues --- 0.15896 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16747 0.16886 Eigenvalues --- 0.16887 0.33255 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37269 Eigenvalues --- 0.38361 0.64821 0.64821 RFO step: Lambda=-1.07484823D-02 EMin= 3.80960269D-02 Quartic linear search produced a step of -0.09400. Iteration 1 RMS(Cart)= 0.06313124 RMS(Int)= 0.00203928 Iteration 2 RMS(Cart)= 0.00241626 RMS(Int)= 0.00088480 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00088480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10635 -0.01223 -0.00529 -0.02419 -0.02948 2.07688 R2 2.08172 -0.00536 -0.00374 -0.00887 -0.01261 2.06911 R3 2.08166 -0.00535 -0.00374 -0.00885 -0.01259 2.06908 R4 3.39714 -0.00115 -0.03052 0.03058 0.00007 3.39721 R5 2.10635 -0.01223 -0.00529 -0.02417 -0.02945 2.07690 R6 2.08166 -0.00533 -0.00374 -0.00879 -0.01253 2.06913 R7 2.08172 -0.00536 -0.00374 -0.00887 -0.01261 2.06911 R8 3.39716 -0.00109 -0.03052 0.03067 0.00015 3.39731 R9 2.10628 -0.01220 -0.00528 -0.02411 -0.02939 2.07689 R10 2.08176 -0.00536 -0.00374 -0.00886 -0.01261 2.06915 R11 2.08175 -0.00539 -0.00374 -0.00894 -0.01268 2.06907 R12 3.39712 -0.00104 -0.03051 0.03075 0.00024 3.39736 A1 1.86218 0.00909 0.00307 0.04824 0.05068 1.91286 A2 1.86227 0.00907 0.00307 0.04805 0.05048 1.91275 A3 2.01238 -0.00639 -0.00634 -0.02731 -0.03428 1.97810 A4 1.86190 0.00775 0.00305 0.03659 0.03820 1.90010 A5 1.92880 -0.00871 -0.00112 -0.04761 -0.04972 1.87908 A6 1.92877 -0.00869 -0.00112 -0.04747 -0.04958 1.87919 A7 1.86224 0.00906 0.00307 0.04798 0.05041 1.91265 A8 1.86219 0.00908 0.00307 0.04819 0.05063 1.91282 A9 2.01242 -0.00639 -0.00634 -0.02737 -0.03434 1.97808 A10 1.86190 0.00774 0.00305 0.03651 0.03812 1.90003 A11 1.92873 -0.00868 -0.00111 -0.04743 -0.04954 1.87919 A12 1.92883 -0.00868 -0.00112 -0.04740 -0.04950 1.87933 A13 1.86240 0.00903 0.00306 0.04783 0.05026 1.91266 A14 1.86242 0.00905 0.00306 0.04795 0.05038 1.91279 A15 2.01182 -0.00633 -0.00630 -0.02698 -0.03391 1.97791 A16 1.86159 0.00778 0.00307 0.03677 0.03840 1.89999 A17 1.92904 -0.00869 -0.00113 -0.04744 -0.04956 1.87948 A18 1.92905 -0.00873 -0.00113 -0.04766 -0.04978 1.87927 A19 1.88964 -0.00304 0.00133 -0.04079 -0.04201 1.84762 A20 1.88970 -0.00314 0.00133 -0.04129 -0.04250 1.84720 A21 1.88975 -0.00319 0.00132 -0.04161 -0.04281 1.84694 D1 -1.02272 0.00355 -0.00154 0.04664 0.04467 -0.97804 D2 1.02240 -0.00357 0.00154 -0.04699 -0.04502 0.97738 D3 1.09040 0.00417 -0.00273 0.05364 0.05011 1.14052 D4 3.13552 -0.00295 0.00035 -0.03999 -0.03958 3.09594 D5 -3.13593 0.00294 -0.00035 0.03980 0.03939 -3.09654 D6 -1.09081 -0.00418 0.00273 -0.05383 -0.05031 -1.14112 D7 1.02072 -0.00353 0.00154 -0.04658 -0.04462 0.97610 D8 -1.02437 0.00356 -0.00155 0.04685 0.04487 -0.97950 D9 3.13388 -0.00293 0.00035 -0.03984 -0.03942 3.09446 D10 1.08879 0.00416 -0.00274 0.05359 0.05006 1.13885 D11 -1.09246 -0.00416 0.00273 -0.05362 -0.05010 -1.14256 D12 -3.13756 0.00293 -0.00036 0.03981 0.03939 -3.09817 D13 -1.02269 0.00352 -0.00154 0.04660 0.04462 -0.97807 D14 1.02236 -0.00351 0.00154 -0.04651 -0.04453 0.97783 D15 1.09049 0.00412 -0.00274 0.05343 0.04989 1.14039 D16 3.13554 -0.00290 0.00035 -0.03968 -0.03925 3.09629 D17 -3.13591 0.00291 -0.00035 0.03978 0.03935 -3.09656 D18 -1.09086 -0.00412 0.00274 -0.05333 -0.04979 -1.14065 Item Value Threshold Converged? Maximum Force 0.012228 0.000450 NO RMS Force 0.006465 0.000300 NO Maximum Displacement 0.204201 0.001800 NO RMS Displacement 0.065137 0.001200 NO Predicted change in Energy=-6.116514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432470 0.462898 0.177117 2 1 0 0.666534 0.466715 0.184680 3 1 0 -0.803352 1.493091 0.179840 4 1 0 -0.804006 -0.049545 1.070529 5 6 0 -0.432457 0.462815 -2.691751 6 1 0 0.666556 0.468313 -2.698321 7 1 0 -0.802296 -0.051053 -3.585082 8 1 0 -0.804879 1.492451 -2.695944 9 6 0 -0.432426 -2.021012 -1.257483 10 1 0 0.666585 -2.029249 -1.257704 11 1 0 -0.803213 -2.538830 -0.366815 12 1 0 -0.803692 -2.538540 -2.148068 13 16 0 -1.131892 -0.364858 -1.257262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099037 0.000000 3 H 1.094924 1.792774 0.000000 4 H 1.094907 1.792691 1.781307 0.000000 5 C 2.868868 3.079229 3.073283 3.815143 0.000000 6 H 3.078316 2.883001 3.390369 4.078597 1.099046 7 H 3.815109 4.078805 4.069278 4.655612 1.094935 8 H 3.074597 3.393403 2.875785 4.069899 1.094927 9 C 2.868429 3.078365 3.814761 3.073174 2.868191 10 H 3.078544 2.882760 4.078496 3.391539 3.078111 11 H 3.073058 3.390812 4.068810 2.874456 3.814795 12 H 3.814829 4.078582 4.655448 4.068717 3.072709 13 S 1.797724 2.450519 2.371745 2.371822 1.797780 6 7 8 9 10 6 H 0.000000 7 H 1.792656 0.000000 8 H 1.792758 1.781285 0.000000 9 C 3.079044 3.071686 3.814749 0.000000 10 H 2.883261 3.389330 4.078739 1.099042 0.000000 11 H 4.079099 4.067712 4.655757 1.094947 1.792670 12 H 3.391986 2.872734 4.068053 1.094904 1.792719 13 S 2.450559 2.371888 2.371991 1.797804 2.450453 11 12 13 11 H 0.000000 12 H 1.781253 0.000000 13 S 2.372147 2.371949 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 1.549026 -0.586177 0.235458 2 1 0 1.557057 -0.588646 1.334463 3 1 0 1.717579 -1.602522 -0.135342 4 1 0 2.348304 0.063383 -0.136091 5 6 0 -1.282435 -1.047950 0.235381 6 1 0 -1.288081 -1.054353 1.334394 7 1 0 -2.246824 -0.684627 -0.134527 8 1 0 -1.120798 -2.064858 -0.136958 9 6 0 -0.266742 1.634379 0.235260 10 1 0 -0.268335 1.642554 1.334271 11 1 0 0.528962 2.288803 -0.135541 12 1 0 -1.229010 2.001756 -0.136076 13 16 0 0.000128 -0.000188 -0.464075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9829195 5.9803731 3.5974014 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5279273393 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=32190194. SCF Done: E(RB3LYP) = -517.682530662 A.U. after 11 cycles Convg = 0.5259D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010710013 0.005103770 0.008839200 2 1 -0.003966005 -0.001659084 -0.002857571 3 1 -0.000834732 -0.002024945 -0.000843818 4 1 -0.000867527 0.000270679 -0.002196416 5 6 0.010713573 0.005169501 -0.008886460 6 1 -0.003967125 -0.001627586 0.002838929 7 1 -0.000872262 0.000277674 0.002213706 8 1 -0.000837001 -0.002049026 0.000874764 9 6 0.010707787 -0.010337252 0.000006788 10 1 -0.003956581 0.003241041 -0.000016717 11 1 -0.000855033 0.001797105 -0.001343345 12 1 -0.000855988 0.001758171 0.001327371 13 16 -0.015119119 0.000079952 0.000043569 ------------------------------------------------------------------- Cartesian Forces: Max 0.015119119 RMS 0.005070366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005237942 RMS 0.002484838 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= -7.84D-03 DEPred=-6.12D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6557D-01 Trust test= 1.28D+00 RLast= 2.89D-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 0.05375 0.08916 Eigenvalues --- 0.08917 0.08917 0.09471 0.09472 0.09510 Eigenvalues --- 0.14101 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16020 Eigenvalues --- 0.17075 0.34603 0.36089 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37329 0.64821 0.64821 RFO step: Lambda=-1.22780308D-03 EMin= 3.80959181D-02 Quartic linear search produced a step of 0.45442. Iteration 1 RMS(Cart)= 0.04534949 RMS(Int)= 0.00177807 Iteration 2 RMS(Cart)= 0.00197958 RMS(Int)= 0.00092690 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00092690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07688 -0.00400 -0.01339 -0.00270 -0.01609 2.06079 R2 2.06911 -0.00162 -0.00573 -0.00035 -0.00609 2.06302 R3 2.06908 -0.00163 -0.00572 -0.00040 -0.00612 2.06296 R4 3.39721 0.00507 0.00003 0.02430 0.02433 3.42154 R5 2.07690 -0.00399 -0.01338 -0.00268 -0.01607 2.06083 R6 2.06913 -0.00164 -0.00569 -0.00047 -0.00616 2.06297 R7 2.06911 -0.00165 -0.00573 -0.00048 -0.00621 2.06290 R8 3.39731 0.00514 0.00007 0.02441 0.02448 3.42179 R9 2.07689 -0.00397 -0.01335 -0.00262 -0.01598 2.06091 R10 2.06915 -0.00165 -0.00573 -0.00049 -0.00622 2.06293 R11 2.06907 -0.00163 -0.00576 -0.00037 -0.00613 2.06294 R12 3.39736 0.00524 0.00011 0.02460 0.02471 3.42207 A1 1.91286 0.00275 0.02303 0.00443 0.02683 1.93969 A2 1.91275 0.00277 0.02294 0.00468 0.02697 1.93972 A3 1.97810 -0.00400 -0.01558 -0.02112 -0.03732 1.94079 A4 1.90010 0.00094 0.01736 -0.00688 0.00962 1.90972 A5 1.87908 -0.00120 -0.02260 0.00984 -0.01346 1.86562 A6 1.87919 -0.00124 -0.02253 0.00936 -0.01388 1.86532 A7 1.91265 0.00276 0.02291 0.00468 0.02694 1.93959 A8 1.91282 0.00274 0.02301 0.00434 0.02671 1.93953 A9 1.97808 -0.00395 -0.01561 -0.02066 -0.03689 1.94119 A10 1.90003 0.00096 0.01732 -0.00672 0.00975 1.90978 A11 1.87919 -0.00126 -0.02251 0.00925 -0.01396 1.86523 A12 1.87933 -0.00123 -0.02250 0.00941 -0.01379 1.86554 A13 1.91266 0.00274 0.02284 0.00449 0.02669 1.93935 A14 1.91279 0.00272 0.02289 0.00432 0.02658 1.93937 A15 1.97791 -0.00392 -0.01541 -0.02060 -0.03662 1.94129 A16 1.89999 0.00096 0.01745 -0.00682 0.00978 1.90977 A17 1.87948 -0.00127 -0.02252 0.00910 -0.01412 1.86536 A18 1.87927 -0.00121 -0.02262 0.00980 -0.01352 1.86575 A19 1.84762 -0.00184 -0.01909 -0.01747 -0.03965 1.80797 A20 1.84720 -0.00183 -0.01931 -0.01711 -0.03951 1.80768 A21 1.84694 -0.00178 -0.01945 -0.01657 -0.03912 1.80782 D1 -0.97804 0.00176 0.02030 0.01636 0.03607 -0.94197 D2 0.97738 -0.00178 -0.02046 -0.01679 -0.03666 0.94072 D3 1.14052 0.00185 0.02277 0.01540 0.03747 1.17799 D4 3.09594 -0.00169 -0.01799 -0.01775 -0.03526 3.06068 D5 -3.09654 0.00168 0.01790 0.01735 0.03476 -3.06178 D6 -1.14112 -0.00186 -0.02286 -0.01580 -0.03797 -1.17909 D7 0.97610 -0.00179 -0.02027 -0.01694 -0.03662 0.93948 D8 -0.97950 0.00178 0.02039 0.01659 0.03638 -0.94312 D9 3.09446 -0.00170 -0.01791 -0.01771 -0.03514 3.05931 D10 1.13885 0.00188 0.02275 0.01581 0.03787 1.17672 D11 -1.14256 -0.00187 -0.02277 -0.01584 -0.03791 -1.18048 D12 -3.09817 0.00170 0.01790 0.01768 0.03510 -3.06307 D13 -0.97807 0.00179 0.02027 0.01674 0.03642 -0.94166 D14 0.97783 -0.00179 -0.02024 -0.01703 -0.03668 0.94115 D15 1.14039 0.00187 0.02267 0.01566 0.03764 1.17802 D16 3.09629 -0.00172 -0.01784 -0.01810 -0.03546 3.06083 D17 -3.09656 0.00170 0.01788 0.01754 0.03495 -3.06161 D18 -1.14065 -0.00189 -0.02263 -0.01622 -0.03815 -1.17880 Item Value Threshold Converged? Maximum Force 0.005238 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.170985 0.001800 NO RMS Displacement 0.046726 0.001200 NO Predicted change in Energy=-1.611241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429805 0.456227 0.165404 2 1 0 0.658486 0.420750 0.105395 3 1 0 -0.790558 1.486600 0.167446 4 1 0 -0.791768 -0.056828 1.058433 5 6 0 -0.429760 0.456493 -2.680230 6 1 0 0.658581 0.423423 -2.619346 7 1 0 -0.789783 -0.058122 -3.573152 8 1 0 -0.792554 1.486079 -2.683532 9 6 0 -0.429666 -2.007947 -1.257387 10 1 0 0.658724 -1.938767 -1.257598 11 1 0 -0.790741 -2.524576 -0.366077 12 1 0 -0.791068 -2.525207 -2.148204 13 16 0 -1.191096 -0.364927 -1.257417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090521 0.000000 3 H 1.091703 1.799893 0.000000 4 H 1.091671 1.799889 1.782142 0.000000 5 C 2.845634 2.990863 3.049681 3.791062 0.000000 6 H 2.990066 2.724742 3.316106 3.982489 1.090545 7 H 3.790902 3.982274 4.047004 4.631586 1.091675 8 H 3.051003 3.319421 2.850978 4.047575 1.091640 9 C 2.845433 2.989953 3.791075 3.049755 2.845689 10 H 2.990958 2.724899 3.983003 3.318075 2.990978 11 H 3.049251 3.316247 4.046502 2.849388 3.791092 12 H 3.791074 3.982283 4.632152 4.046655 3.050267 13 S 1.810601 2.428064 2.370404 2.370137 1.810734 6 7 8 9 10 6 H 0.000000 7 H 1.799831 0.000000 8 H 1.799764 1.782131 0.000000 9 C 2.991785 3.048650 3.791279 0.000000 10 H 2.726592 3.316140 3.983600 1.090586 0.000000 11 H 3.983523 4.045828 4.632057 1.091656 1.799702 12 H 3.319319 2.849032 4.046850 1.091661 1.799719 13 S 2.428508 2.370192 2.370414 1.810881 2.428746 11 12 13 11 H 0.000000 12 H 1.782127 0.000000 13 S 2.370413 2.370725 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 0.559341 -1.544651 0.257856 2 1 0 0.536351 -1.478744 1.346141 3 1 0 -0.102812 -2.334154 -0.102776 4 1 0 1.572887 -1.727474 -0.104144 5 6 0 -1.617500 0.288105 0.257824 6 1 0 -1.549568 0.274300 1.346163 7 1 0 -1.969050 1.256862 -0.102284 8 1 0 -2.283234 -0.497354 -0.104849 9 6 0 1.058276 1.256696 0.257666 10 1 0 1.013614 1.204033 1.346064 11 1 0 2.072809 1.077715 -0.103445 12 1 0 0.710039 2.226120 -0.103821 13 16 0 -0.000109 -0.000138 -0.503570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9653107 5.9643141 3.6711407 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6438872453 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=32190194. SCF Done: E(RB3LYP) = -517.684278923 A.U. after 11 cycles Convg = 0.5697D-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 0.000351832 0.001149929 0.001871676 2 1 0.000736760 -0.000112685 -0.000172172 3 1 0.000351842 0.000268808 0.000698792 4 1 0.000371307 0.000473178 0.000631714 5 6 0.000345471 0.001082544 -0.002010957 6 1 0.000840492 -0.000063815 0.000109464 7 1 0.000354707 0.000488444 -0.000626434 8 1 0.000344864 0.000312614 -0.000707300 9 6 0.000392480 -0.002212768 0.000025722 10 1 0.000731951 0.000212121 0.000020404 11 1 0.000341120 -0.000764040 -0.000093174 12 1 0.000314984 -0.000742604 0.000102643 13 16 -0.005477810 -0.000091726 0.000149622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005477810 RMS 0.001149699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004168427 RMS 0.001130634 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 3 4 5 DE= -1.75D-03 DEPred=-1.61D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 1.4270D+00 6.0934D-01 Trust test= 1.09D+00 RLast= 2.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03810 0.03810 0.03810 0.05013 0.09165 Eigenvalues --- 0.09166 0.09168 0.09612 0.09613 0.09684 Eigenvalues --- 0.14527 0.15312 0.15315 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.17993 0.33890 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37248 Eigenvalues --- 0.39560 0.64821 0.64823 RFO step: Lambda=-2.22931970D-04 EMin= 3.80958351D-02 Quartic linear search produced a step of 0.14240. Iteration 1 RMS(Cart)= 0.01129857 RMS(Int)= 0.00015128 Iteration 2 RMS(Cart)= 0.00016438 RMS(Int)= 0.00010786 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00074 -0.00229 0.00241 0.00012 2.06090 R2 2.06302 0.00014 -0.00087 0.00056 -0.00031 2.06271 R3 2.06296 0.00018 -0.00087 0.00068 -0.00019 2.06277 R4 3.42154 0.00394 0.00347 0.01078 0.01425 3.43579 R5 2.06083 0.00085 -0.00229 0.00272 0.00043 2.06126 R6 2.06297 0.00016 -0.00088 0.00064 -0.00024 2.06273 R7 2.06290 0.00019 -0.00088 0.00072 -0.00017 2.06273 R8 3.42179 0.00417 0.00349 0.01116 0.01464 3.43643 R9 2.06091 0.00074 -0.00228 0.00241 0.00013 2.06104 R10 2.06293 0.00017 -0.00089 0.00066 -0.00022 2.06271 R11 2.06294 0.00017 -0.00087 0.00065 -0.00022 2.06272 R12 3.42207 0.00393 0.00352 0.01074 0.01425 3.43632 A1 1.93969 -0.00037 0.00382 -0.00222 0.00156 1.94125 A2 1.93972 -0.00040 0.00384 -0.00252 0.00128 1.94101 A3 1.94079 -0.00069 -0.00531 -0.00371 -0.00906 1.93172 A4 1.90972 -0.00078 0.00137 -0.00253 -0.00119 1.90853 A5 1.86562 0.00115 -0.00192 0.00562 0.00368 1.86930 A6 1.86532 0.00120 -0.00198 0.00593 0.00392 1.86924 A7 1.93959 -0.00043 0.00384 -0.00262 0.00118 1.94077 A8 1.93953 -0.00043 0.00380 -0.00267 0.00110 1.94063 A9 1.94119 -0.00057 -0.00525 -0.00291 -0.00820 1.93299 A10 1.90978 -0.00080 0.00139 -0.00274 -0.00138 1.90840 A11 1.86523 0.00121 -0.00199 0.00605 0.00403 1.86927 A12 1.86554 0.00113 -0.00196 0.00547 0.00347 1.86901 A13 1.93935 -0.00038 0.00380 -0.00229 0.00148 1.94083 A14 1.93937 -0.00035 0.00378 -0.00206 0.00168 1.94106 A15 1.94129 -0.00069 -0.00521 -0.00377 -0.00902 1.93227 A16 1.90977 -0.00077 0.00139 -0.00252 -0.00116 1.90861 A17 1.86536 0.00118 -0.00201 0.00583 0.00378 1.86914 A18 1.86575 0.00112 -0.00193 0.00536 0.00340 1.86914 A19 1.80797 -0.00040 -0.00565 -0.00405 -0.01008 1.79788 A20 1.80768 -0.00039 -0.00563 -0.00409 -0.01011 1.79758 A21 1.80782 -0.00036 -0.00557 -0.00393 -0.00990 1.79792 D1 -0.94197 0.00032 0.00514 0.00345 0.00851 -0.93346 D2 0.94072 -0.00033 -0.00522 -0.00349 -0.00864 0.93209 D3 1.17799 0.00020 0.00534 0.00213 0.00739 1.18538 D4 3.06068 -0.00045 -0.00502 -0.00482 -0.00976 3.05093 D5 -3.06178 0.00046 0.00495 0.00495 0.00982 -3.05197 D6 -1.17909 -0.00020 -0.00541 -0.00200 -0.00733 -1.18642 D7 0.93948 -0.00035 -0.00522 -0.00355 -0.00869 0.93079 D8 -0.94312 0.00033 0.00518 0.00351 0.00862 -0.93450 D9 3.05931 -0.00044 -0.00500 -0.00461 -0.00954 3.04978 D10 1.17672 0.00023 0.00539 0.00246 0.00777 1.18449 D11 -1.18048 -0.00021 -0.00540 -0.00206 -0.00739 -1.18786 D12 -3.06307 0.00047 0.00500 0.00501 0.00992 -3.05315 D13 -0.94166 0.00034 0.00519 0.00372 0.00883 -0.93283 D14 0.94115 -0.00033 -0.00522 -0.00331 -0.00846 0.93269 D15 1.17802 0.00022 0.00536 0.00242 0.00770 1.18572 D16 3.06083 -0.00045 -0.00505 -0.00462 -0.00959 3.05124 D17 -3.06161 0.00047 0.00498 0.00505 0.00995 -3.05166 D18 -1.17880 -0.00021 -0.00543 -0.00198 -0.00734 -1.18614 Item Value Threshold Converged? Maximum Force 0.004168 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.035961 0.001800 NO RMS Displacement 0.011351 0.001200 NO Predicted change in Energy=-1.433681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431730 0.456285 0.165661 2 1 0 0.655234 0.411224 0.089169 3 1 0 -0.784903 1.489084 0.172857 4 1 0 -0.785922 -0.053357 1.063627 5 6 0 -0.431608 0.456651 -2.680609 6 1 0 0.655655 0.414623 -2.603957 7 1 0 -0.784027 -0.054278 -3.578511 8 1 0 -0.786956 1.488708 -2.688882 9 6 0 -0.431551 -2.008401 -1.257130 10 1 0 0.655529 -1.920174 -1.257090 11 1 0 -0.785232 -2.530862 -0.366400 12 1 0 -0.785372 -2.531218 -2.147606 13 16 0 -1.210126 -0.365085 -1.257394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090583 0.000000 3 H 1.091539 1.800772 0.000000 4 H 1.091572 1.800648 1.781178 0.000000 5 C 2.846271 2.975728 3.054997 3.795386 0.000000 6 H 2.975723 2.693128 3.307623 3.968416 1.090772 7 H 3.795209 3.967372 4.056443 4.642139 1.091547 8 H 3.056223 3.310355 2.861740 4.057005 1.091551 9 C 2.845876 2.974594 3.795013 3.055109 2.846537 10 H 2.975552 2.692180 3.967699 3.308855 2.976167 11 H 3.054685 3.307319 4.055954 2.860597 3.795504 12 H 3.794923 3.966922 4.641915 4.056084 3.055585 13 S 1.818141 2.428056 2.379995 2.379972 1.818483 6 7 8 9 10 6 H 0.000000 7 H 1.800641 0.000000 8 H 1.800555 1.781083 0.000000 9 C 2.977752 3.054774 3.795523 0.000000 10 H 2.695427 3.308004 3.968787 1.090655 0.000000 11 H 3.969723 4.055999 4.642292 1.091539 1.800573 12 H 3.311011 2.860546 4.056204 1.091546 1.800720 13 S 2.429467 2.380282 2.380079 1.818424 2.428780 11 12 13 11 H 0.000000 12 H 1.781206 0.000000 13 S 2.380126 2.380132 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 0.545273 -1.549959 0.263249 2 1 0 0.516547 -1.465846 1.350204 3 1 0 -0.121712 -2.338571 -0.089850 4 1 0 1.558653 -1.747837 -0.090917 5 6 0 -1.615278 0.302951 0.263174 6 1 0 -1.529742 0.285050 1.350439 7 1 0 -1.964119 1.275328 -0.089344 8 1 0 -2.293520 -0.475027 -0.092102 9 6 0 1.070117 1.247103 0.263154 10 1 0 1.012697 1.180220 1.350241 11 1 0 2.086353 1.063666 -0.090502 12 1 0 0.734653 2.223667 -0.090766 13 16 0 -0.000030 -0.000076 -0.515304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9306390 5.9279499 3.6704483 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.2214423938 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=32190194. SCF Done: E(RB3LYP) = -517.684469236 A.U. after 9 cycles Convg = 0.4922D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518659 0.000325378 0.000471813 2 1 0.000631648 0.000076784 0.000115937 3 1 0.000279803 0.000277845 0.000257096 4 1 0.000281740 0.000099555 0.000366833 5 6 -0.000477494 0.000314057 -0.000600486 6 1 0.000602396 0.000052654 -0.000105891 7 1 0.000254634 0.000085407 -0.000368235 8 1 0.000265054 0.000281175 -0.000267464 9 6 -0.000522040 -0.000571139 0.000001871 10 1 0.000590474 -0.000133005 -0.000012825 11 1 0.000262977 -0.000370558 0.000110948 12 1 0.000267712 -0.000372985 -0.000093574 13 16 -0.001918245 -0.000065169 0.000123976 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918245 RMS 0.000454514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001668899 RMS 0.000485023 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 3 4 5 6 DE= -1.90D-04 DEPred=-1.43D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 5.11D-02 DXNew= 1.4270D+00 1.5320D-01 Trust test= 1.33D+00 RLast= 5.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03810 0.03810 0.03810 0.04931 0.09200 Eigenvalues --- 0.09204 0.09206 0.09591 0.09591 0.09622 Eigenvalues --- 0.15067 0.15146 0.15228 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.17253 0.26402 0.37129 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37268 0.64818 0.64821 RFO step: Lambda=-1.77829318D-05 EMin= 3.80952046D-02 Quartic linear search produced a step of 0.42579. Iteration 1 RMS(Cart)= 0.00416680 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00001603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06090 0.00061 0.00005 0.00152 0.00157 2.06248 R2 2.06271 0.00017 -0.00013 0.00053 0.00040 2.06311 R3 2.06277 0.00017 -0.00008 0.00049 0.00041 2.06318 R4 3.43579 0.00157 0.00607 0.00096 0.00703 3.44282 R5 2.06126 0.00060 0.00018 0.00136 0.00154 2.06280 R6 2.06273 0.00017 -0.00010 0.00051 0.00041 2.06313 R7 2.06273 0.00019 -0.00007 0.00052 0.00045 2.06318 R8 3.43643 0.00167 0.00623 0.00102 0.00725 3.44368 R9 2.06104 0.00058 0.00006 0.00142 0.00148 2.06251 R10 2.06271 0.00018 -0.00009 0.00051 0.00041 2.06312 R11 2.06272 0.00017 -0.00009 0.00050 0.00041 2.06313 R12 3.43632 0.00157 0.00607 0.00096 0.00703 3.44335 A1 1.94125 -0.00037 0.00066 -0.00253 -0.00186 1.93939 A2 1.94101 -0.00037 0.00055 -0.00242 -0.00187 1.93914 A3 1.93172 0.00004 -0.00386 0.00248 -0.00137 1.93035 A4 1.90853 -0.00029 -0.00051 0.00023 -0.00029 1.90825 A5 1.86930 0.00053 0.00156 0.00133 0.00289 1.87219 A6 1.86924 0.00053 0.00167 0.00117 0.00284 1.87208 A7 1.94077 -0.00036 0.00050 -0.00225 -0.00174 1.93903 A8 1.94063 -0.00036 0.00047 -0.00229 -0.00182 1.93881 A9 1.93299 -0.00001 -0.00349 0.00164 -0.00185 1.93114 A10 1.90840 -0.00029 -0.00059 0.00037 -0.00023 1.90816 A11 1.86927 0.00054 0.00172 0.00131 0.00302 1.87229 A12 1.86901 0.00054 0.00148 0.00149 0.00297 1.87197 A13 1.94083 -0.00036 0.00063 -0.00236 -0.00173 1.93910 A14 1.94106 -0.00038 0.00072 -0.00268 -0.00196 1.93910 A15 1.93227 0.00001 -0.00384 0.00219 -0.00165 1.93062 A16 1.90861 -0.00030 -0.00049 0.00016 -0.00035 1.90826 A17 1.86914 0.00055 0.00161 0.00146 0.00306 1.87221 A18 1.86914 0.00054 0.00145 0.00152 0.00297 1.87211 A19 1.79788 -0.00010 -0.00429 0.00154 -0.00281 1.79508 A20 1.79758 -0.00003 -0.00430 0.00220 -0.00216 1.79542 A21 1.79792 -0.00010 -0.00421 0.00148 -0.00279 1.79513 D1 -0.93346 0.00007 0.00362 -0.00132 0.00229 -0.93117 D2 0.93209 -0.00007 -0.00368 0.00143 -0.00224 0.92985 D3 1.18538 -0.00002 0.00315 -0.00211 0.00102 1.18640 D4 3.05093 -0.00017 -0.00415 0.00065 -0.00350 3.04743 D5 -3.05197 0.00017 0.00418 -0.00058 0.00360 -3.04837 D6 -1.18642 0.00003 -0.00312 0.00218 -0.00093 -1.18735 D7 0.93079 -0.00005 -0.00370 0.00168 -0.00201 0.92878 D8 -0.93450 0.00004 0.00367 -0.00163 0.00203 -0.93247 D9 3.04978 -0.00015 -0.00406 0.00073 -0.00333 3.04644 D10 1.18449 -0.00006 0.00331 -0.00258 0.00071 1.18520 D11 -1.18786 0.00006 -0.00314 0.00256 -0.00057 -1.18843 D12 -3.05315 0.00015 0.00423 -0.00075 0.00347 -3.04967 D13 -0.93283 0.00007 0.00376 -0.00156 0.00219 -0.93064 D14 0.93269 -0.00008 -0.00360 0.00125 -0.00235 0.93035 D15 1.18572 -0.00002 0.00328 -0.00223 0.00103 1.18675 D16 3.05124 -0.00017 -0.00408 0.00057 -0.00351 3.04774 D17 -3.05166 0.00018 0.00424 -0.00054 0.00369 -3.04797 D18 -1.18614 0.00003 -0.00313 0.00226 -0.00085 -1.18699 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.012640 0.001800 NO RMS Displacement 0.004162 0.001200 NO Predicted change in Energy=-2.988015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433230 0.457410 0.167108 2 1 0 0.654241 0.410581 0.087089 3 1 0 -0.782783 1.491642 0.176612 4 1 0 -0.783387 -0.050787 1.067733 5 6 0 -0.433079 0.457353 -2.681891 6 1 0 0.654635 0.413083 -2.601406 7 1 0 -0.781584 -0.052134 -3.582397 8 1 0 -0.784403 1.491018 -2.692610 9 6 0 -0.433119 -2.010232 -1.257308 10 1 0 0.654398 -1.917816 -1.257576 11 1 0 -0.782716 -2.535892 -0.366578 12 1 0 -0.783166 -2.535798 -2.147920 13 16 0 -1.216814 -0.365230 -1.257123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091416 0.000000 3 H 1.091748 1.800485 0.000000 4 H 1.091787 1.800360 1.781343 0.000000 5 C 2.848999 2.975181 3.059916 3.800079 0.000000 6 H 2.974909 2.688496 3.308602 3.968081 1.091585 7 H 3.799970 3.967471 4.063668 4.650130 1.091762 8 H 3.060989 3.311158 2.869223 4.064153 1.091790 9 C 2.849248 2.974910 3.800199 3.060707 2.849282 10 H 2.975627 2.688784 3.968223 3.310602 2.975350 11 H 3.060525 3.309435 4.063999 2.869320 3.800320 12 H 3.800144 3.967688 4.650131 4.063951 3.060496 13 S 1.821860 2.430975 2.385782 2.385726 1.822319 6 7 8 9 10 6 H 0.000000 7 H 1.800415 0.000000 8 H 1.800303 1.781305 0.000000 9 C 2.976955 3.059675 3.800295 0.000000 10 H 2.690533 3.308716 3.968579 1.091436 0.000000 11 H 3.969494 4.063317 4.650423 1.091758 1.800330 12 H 3.311920 2.868154 4.063488 1.091761 1.800334 13 S 2.432116 2.386284 2.386055 1.822144 2.431452 11 12 13 11 H 0.000000 12 H 1.781341 0.000000 13 S 2.386061 2.385987 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 -0.524921 -1.558818 0.264662 2 1 0 -0.494860 -1.470966 1.352121 3 1 0 -1.536873 -1.772545 -0.084891 4 1 0 0.151226 -2.341319 -0.085361 5 6 0 -1.087815 1.234020 0.264392 6 1 0 -1.028547 1.164028 1.352118 7 1 0 -0.766298 2.217394 -0.084245 8 1 0 -2.103207 1.040230 -0.086935 9 6 0 1.612609 0.325109 0.264567 10 1 0 1.521930 0.307269 1.352083 11 1 0 2.303921 -0.444241 -0.084898 12 1 0 1.951843 1.301960 -0.085612 13 16 0 0.000101 -0.000230 -0.519132 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9084704 5.9073635 3.6624525 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9344646164 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=32190194. SCF Done: E(RB3LYP) = -517.684506514 A.U. after 11 cycles Convg = 0.4389D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094356 -0.000047331 0.000161996 2 1 0.000090318 0.000019766 0.000011201 3 1 0.000086794 0.000047582 -0.000033885 4 1 0.000079684 -0.000044172 -0.000002369 5 6 -0.000081996 0.000108531 -0.000090630 6 1 -0.000039711 -0.000026877 0.000005356 7 1 0.000051952 -0.000052027 0.000001894 8 1 0.000071271 0.000026388 0.000039816 9 6 -0.000116997 -0.000189165 -0.000042012 10 1 0.000159876 -0.000060766 0.000005607 11 1 0.000071815 0.000001210 0.000053135 12 1 0.000066420 0.000015889 -0.000048089 13 16 -0.000345070 0.000200972 -0.000062020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345070 RMS 0.000096863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000298677 RMS 0.000069532 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 3 4 5 6 7 DE= -3.73D-05 DEPred=-2.99D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.4270D+00 5.7560D-02 Trust test= 1.25D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.03809 0.03810 0.03810 0.04712 0.09183 Eigenvalues --- 0.09205 0.09206 0.09264 0.09567 0.09568 Eigenvalues --- 0.14694 0.15098 0.15135 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.17734 0.25104 0.36463 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37247 Eigenvalues --- 0.37362 0.64818 0.64937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.68144390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14268 -0.14268 Iteration 1 RMS(Cart)= 0.00108913 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06248 0.00008 0.00022 -0.00001 0.00022 2.06270 R2 2.06311 0.00003 0.00006 0.00001 0.00007 2.06317 R3 2.06318 -0.00001 0.00006 -0.00011 -0.00005 2.06313 R4 3.44282 0.00014 0.00100 0.00020 0.00120 3.44402 R5 2.06280 -0.00003 0.00022 -0.00034 -0.00012 2.06268 R6 2.06313 0.00001 0.00006 -0.00004 0.00002 2.06315 R7 2.06318 -0.00001 0.00006 -0.00010 -0.00004 2.06315 R8 3.44368 0.00007 0.00103 0.00005 0.00108 3.44477 R9 2.06251 0.00016 0.00021 0.00026 0.00047 2.06299 R10 2.06312 0.00002 0.00006 0.00000 0.00006 2.06319 R11 2.06313 0.00000 0.00006 -0.00007 -0.00001 2.06312 R12 3.44335 0.00030 0.00100 0.00047 0.00147 3.44483 A1 1.93939 -0.00006 -0.00027 -0.00023 -0.00050 1.93889 A2 1.93914 -0.00004 -0.00027 0.00005 -0.00022 1.93892 A3 1.93035 0.00002 -0.00020 -0.00017 -0.00037 1.92998 A4 1.90825 0.00005 -0.00004 0.00079 0.00075 1.90900 A5 1.87219 0.00001 0.00041 -0.00029 0.00012 1.87231 A6 1.87208 0.00002 0.00041 -0.00014 0.00026 1.87235 A7 1.93903 -0.00003 -0.00025 -0.00004 -0.00029 1.93874 A8 1.93881 -0.00002 -0.00026 0.00019 -0.00007 1.93874 A9 1.93114 -0.00007 -0.00026 -0.00081 -0.00108 1.93007 A10 1.90816 0.00006 -0.00003 0.00091 0.00087 1.90904 A11 1.87229 0.00000 0.00043 -0.00036 0.00007 1.87235 A12 1.87197 0.00006 0.00042 0.00012 0.00054 1.87252 A13 1.93910 -0.00009 -0.00025 -0.00039 -0.00064 1.93846 A14 1.93910 -0.00007 -0.00028 -0.00017 -0.00045 1.93865 A15 1.93062 0.00007 -0.00024 0.00023 -0.00001 1.93061 A16 1.90826 0.00004 -0.00005 0.00072 0.00066 1.90893 A17 1.87221 0.00002 0.00044 -0.00027 0.00016 1.87237 A18 1.87211 0.00004 0.00042 -0.00009 0.00033 1.87244 A19 1.79508 0.00002 -0.00040 -0.00014 -0.00055 1.79453 A20 1.79542 -0.00009 -0.00031 -0.00104 -0.00135 1.79407 A21 1.79513 -0.00004 -0.00040 -0.00065 -0.00105 1.79408 D1 -0.93117 0.00004 0.00033 0.00061 0.00094 -0.93023 D2 0.92985 -0.00002 -0.00032 -0.00044 -0.00076 0.92909 D3 1.18640 -0.00001 0.00015 0.00004 0.00019 1.18659 D4 3.04743 -0.00008 -0.00050 -0.00102 -0.00152 3.04591 D5 -3.04837 0.00006 0.00051 0.00075 0.00126 -3.04711 D6 -1.18735 0.00000 -0.00013 -0.00031 -0.00044 -1.18779 D7 0.92878 -0.00003 -0.00029 -0.00041 -0.00070 0.92808 D8 -0.93247 0.00007 0.00029 0.00094 0.00123 -0.93124 D9 3.04644 -0.00010 -0.00048 -0.00117 -0.00165 3.04480 D10 1.18520 -0.00001 0.00010 0.00018 0.00028 1.18548 D11 -1.18843 0.00000 -0.00008 -0.00024 -0.00032 -1.18875 D12 -3.04967 0.00009 0.00050 0.00111 0.00161 -3.04806 D13 -0.93064 0.00002 0.00031 0.00060 0.00091 -0.92972 D14 0.93035 0.00001 -0.00033 -0.00007 -0.00040 0.92994 D15 1.18675 -0.00003 0.00015 0.00009 0.00023 1.18699 D16 3.04774 -0.00004 -0.00050 -0.00058 -0.00109 3.04665 D17 -3.04797 0.00004 0.00053 0.00073 0.00126 -3.04671 D18 -1.18699 0.00003 -0.00012 0.00006 -0.00006 -1.18705 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003750 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.057946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433560 0.457199 0.167227 2 1 0 0.653913 0.409628 0.086107 3 1 0 -0.781905 1.491875 0.176954 4 1 0 -0.782952 -0.051130 1.068044 5 6 0 -0.433601 0.457448 -2.682096 6 1 0 0.653884 0.411827 -2.600119 7 1 0 -0.781264 -0.052366 -3.582756 8 1 0 -0.783551 1.491554 -2.693210 9 6 0 -0.433314 -2.009873 -1.257330 10 1 0 0.654369 -1.916467 -1.257295 11 1 0 -0.782053 -2.535803 -0.366383 12 1 0 -0.782175 -2.535834 -2.148166 13 16 0 -1.218799 -0.364859 -1.257241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091532 0.000000 3 H 1.091785 1.800301 0.000000 4 H 1.091762 1.800299 1.781827 0.000000 5 C 2.849323 2.974546 3.060314 3.800559 0.000000 6 H 2.973684 2.686227 3.307586 3.966641 1.091524 7 H 3.800385 3.966576 4.064492 4.650800 1.091773 8 H 3.061778 3.310811 2.870164 4.065330 1.091771 9 C 2.848825 2.973360 3.800122 3.060438 2.849145 10 H 2.974414 2.686158 3.966957 3.309467 2.974762 11 H 3.060106 3.307916 4.064161 2.869003 3.800460 12 H 3.800109 3.966116 4.650659 4.064205 3.060445 13 S 1.822495 2.431351 2.386473 2.386491 1.822893 6 7 8 9 10 6 H 0.000000 7 H 1.800194 0.000000 8 H 1.800194 1.781849 0.000000 9 C 2.974846 3.059494 3.800580 0.000000 10 H 2.687774 3.308123 3.967880 1.091686 0.000000 11 H 3.967368 4.063559 4.651207 1.091791 1.800169 12 H 3.309869 2.868041 4.064103 1.091755 1.800258 13 S 2.431770 2.386862 2.386989 1.822925 2.432333 11 12 13 11 H 0.000000 12 H 1.781783 0.000000 13 S 2.386916 2.386948 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 0.980905 -1.320287 0.265157 2 1 0 0.925407 -1.244189 1.352617 3 1 0 0.578912 -2.273809 -0.082969 4 1 0 2.009495 -1.211576 -0.084313 5 6 0 -1.634194 -0.188962 0.265023 6 1 0 -1.540783 -0.179424 1.352501 7 1 0 -2.258342 0.636533 -0.082777 8 1 0 -2.055088 -1.133685 -0.084709 9 6 0 0.653250 1.509633 0.264836 10 1 0 0.616247 1.424119 1.352538 11 1 0 1.679772 1.638417 -0.083985 12 1 0 0.044531 2.346047 -0.084165 13 16 0 0.000005 -0.000296 -0.520302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9057599 5.9040276 3.6627249 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 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. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8984119099 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=32190194. SCF Done: E(RB3LYP) = -517.684497924 A.U. after 11 cycles Convg = 0.7851D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075620 0.000068830 0.000015918 2 1 0.000083992 0.000025576 0.000010355 3 1 0.000040553 0.000011293 -0.000003691 4 1 0.000044091 -0.000030937 -0.000010130 5 6 -0.000145609 -0.000019823 0.000048357 6 1 0.000073538 0.000017739 -0.000029284 7 1 0.000021734 -0.000029622 0.000020321 8 1 0.000024886 0.000014345 0.000023795 9 6 -0.000054020 -0.000031902 0.000038912 10 1 -0.000103484 0.000085027 0.000008808 11 1 0.000016813 0.000024385 0.000015184 12 1 0.000005915 0.000000738 -0.000025863 13 16 0.000067212 -0.000135650 -0.000112682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145609 RMS 0.000054977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000155120 RMS 0.000044693 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 3 4 5 6 7 8 DE= 8.59D-06 DEPred=-1.06D-06 R=-8.12D+00 Trust test=-8.12D+00 RLast= 5.46D-03 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.03511 0.03810 0.03815 0.04041 0.07941 Eigenvalues --- 0.09208 0.09212 0.09248 0.09566 0.09620 Eigenvalues --- 0.14597 0.15053 0.15281 0.15862 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17733 Eigenvalues --- 0.18644 0.28030 0.36232 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37244 0.37277 Eigenvalues --- 0.40230 0.64628 0.67489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.00420350D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77674 0.28265 -0.05939 Iteration 1 RMS(Cart)= 0.00041285 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06270 0.00007 0.00004 0.00014 0.00019 2.06288 R2 2.06317 0.00000 0.00001 -0.00001 0.00000 2.06318 R3 2.06313 0.00000 0.00003 -0.00005 -0.00001 2.06312 R4 3.44402 0.00007 0.00015 0.00011 0.00026 3.44428 R5 2.06268 0.00008 0.00012 0.00002 0.00014 2.06282 R6 2.06315 -0.00001 0.00002 -0.00005 -0.00003 2.06312 R7 2.06315 0.00001 0.00003 -0.00003 0.00001 2.06316 R8 3.44477 -0.00006 0.00019 -0.00009 0.00010 3.44486 R9 2.06299 -0.00009 -0.00002 -0.00010 -0.00012 2.06287 R10 2.06319 -0.00001 0.00001 -0.00002 -0.00001 2.06318 R11 2.06312 0.00002 0.00003 0.00002 0.00004 2.06316 R12 3.44483 -0.00013 0.00009 -0.00001 0.00007 3.44490 A1 1.93889 -0.00004 0.00000 -0.00028 -0.00028 1.93861 A2 1.93892 -0.00002 -0.00006 -0.00015 -0.00021 1.93871 A3 1.92998 0.00004 0.00000 0.00008 0.00008 1.93006 A4 1.90900 0.00002 -0.00019 0.00047 0.00028 1.90928 A5 1.87231 0.00003 0.00014 0.00006 0.00020 1.87251 A6 1.87235 -0.00002 0.00011 -0.00016 -0.00005 1.87229 A7 1.93874 -0.00002 -0.00004 -0.00015 -0.00019 1.93855 A8 1.93874 -0.00003 -0.00009 -0.00013 -0.00022 1.93853 A9 1.93007 0.00005 0.00013 -0.00010 0.00003 1.93010 A10 1.90904 0.00003 -0.00021 0.00056 0.00035 1.90939 A11 1.87235 -0.00001 0.00016 -0.00019 -0.00002 1.87233 A12 1.87252 -0.00001 0.00006 0.00002 0.00007 1.87259 A13 1.93846 0.00004 0.00004 -0.00003 0.00001 1.93847 A14 1.93865 0.00004 -0.00002 0.00009 0.00008 1.93873 A15 1.93061 -0.00016 -0.00010 -0.00071 -0.00081 1.92980 A16 1.90893 0.00003 -0.00017 0.00054 0.00037 1.90930 A17 1.87237 0.00001 0.00015 -0.00002 0.00012 1.87250 A18 1.87244 0.00003 0.00010 0.00013 0.00024 1.87268 A19 1.79453 -0.00006 -0.00004 -0.00036 -0.00041 1.79412 A20 1.79407 0.00000 0.00017 -0.00041 -0.00024 1.79383 A21 1.79408 0.00005 0.00007 -0.00004 0.00003 1.79411 D1 -0.93023 -0.00001 -0.00007 0.00035 0.00027 -0.92996 D2 0.92909 0.00002 0.00004 0.00007 0.00011 0.92920 D3 1.18659 -0.00002 0.00002 0.00009 0.00011 1.18670 D4 3.04591 0.00001 0.00013 -0.00018 -0.00005 3.04586 D5 -3.04711 0.00001 -0.00007 0.00058 0.00052 -3.04660 D6 -1.18779 0.00004 0.00004 0.00031 0.00035 -1.18744 D7 0.92808 -0.00001 0.00004 -0.00024 -0.00020 0.92788 D8 -0.93124 0.00000 -0.00015 0.00032 0.00017 -0.93107 D9 3.04480 -0.00002 0.00017 -0.00060 -0.00043 3.04437 D10 1.18548 -0.00001 -0.00002 -0.00004 -0.00006 1.18542 D11 -1.18875 0.00001 0.00004 -0.00004 0.00000 -1.18875 D12 -3.04806 0.00001 -0.00015 0.00052 0.00037 -3.04769 D13 -0.92972 0.00003 -0.00007 0.00048 0.00041 -0.92932 D14 0.92994 -0.00002 -0.00005 -0.00005 -0.00009 0.92985 D15 1.18699 0.00000 0.00001 0.00001 0.00002 1.18701 D16 3.04665 -0.00005 0.00003 -0.00051 -0.00048 3.04618 D17 -3.04671 0.00005 -0.00006 0.00070 0.00064 -3.04607 D18 -1.18705 0.00001 -0.00004 0.00018 0.00014 -1.18691 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-2.320872D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8225 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0915 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0918 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8229 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0917 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8229 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.0902 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0918 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.5799 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3776 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2752 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2776 -DE/DX = 0.0 ! ! A7 A(6,5,7) 111.0818 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0818 -DE/DX = 0.0 ! ! A9 A(6,5,13) 110.5846 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.3798 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.278 -DE/DX = 0.0 ! ! A12 A(8,5,13) 107.2873 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.0657 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0766 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.6159 -DE/DX = -0.0002 ! ! A16 A(11,9,12) 109.3736 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.279 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.283 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.819 -DE/DX = -0.0001 ! ! A20 A(1,13,9) 102.7927 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7932 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -53.2984 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 53.2329 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 67.9865 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 174.5178 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -174.5867 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -68.0554 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 53.1749 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -53.356 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 174.454 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 67.9231 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -68.1102 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -174.6411 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -53.2693 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 53.2818 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 68.0093 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 174.5604 -DE/DX = -0.0001 ! ! D17 D(12,9,13,1) -174.5638 -DE/DX = 0.0001 ! ! D18 D(12,9,13,5) -68.0128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433560 0.457199 0.167227 2 1 0 0.653913 0.409628 0.086107 3 1 0 -0.781905 1.491875 0.176954 4 1 0 -0.782952 -0.051130 1.068044 5 6 0 -0.433601 0.457448 -2.682096 6 1 0 0.653884 0.411827 -2.600119 7 1 0 -0.781264 -0.052366 -3.582756 8 1 0 -0.783551 1.491554 -2.693210 9 6 0 -0.433314 -2.009873 -1.257330 10 1 0 0.654369 -1.916467 -1.257295 11 1 0 -0.782053 -2.535803 -0.366383 12 1 0 -0.782175 -2.535834 -2.148166 13 16 0 -1.218799 -0.364859 -1.257241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091532 0.000000 3 H 1.091785 1.800301 0.000000 4 H 1.091762 1.800299 1.781827 0.000000 5 C 2.849323 2.974546 3.060314 3.800559 0.000000 6 H 2.973684 2.686227 3.307586 3.966641 1.091524 7 H 3.800385 3.966576 4.064492 4.650800 1.091773 8 H 3.061778 3.310811 2.870164 4.065330 1.091771 9 C 2.848825 2.973360 3.800122 3.060438 2.849145 10 H 2.974414 2.686158 3.966957 3.309467 2.974762 11 H 3.060106 3.307916 4.064161 2.869003 3.800460 12 H 3.800109 3.966116 4.650659 4.064205 3.060445 13 S 1.822495 2.431351 2.386473 2.386491 1.822893 6 7 8 9 10 6 H 0.000000 7 H 1.800194 0.000000 8 H 1.800194 1.781849 0.000000 9 C 2.974846 3.059494 3.800580 0.000000 10 H 2.687774 3.308123 3.967880 1.091686 0.000000 11 H 3.967368 4.063559 4.651207 1.091791 1.800169 12 H 3.309869 2.868041 4.064103 1.091755 1.800258 13 S 2.431770 2.386862 2.386989 1.822925 2.432333 11 12 13 11 H 0.000000 12 H 1.781783 0.000000 13 S 2.386916 2.386948 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 0.980905 -1.320287 0.265157 2 1 0 0.925407 -1.244189 1.352617 3 1 0 0.578912 -2.273809 -0.082969 4 1 0 2.009495 -1.211576 -0.084313 5 6 0 -1.634194 -0.188962 0.265023 6 1 0 -1.540783 -0.179424 1.352501 7 1 0 -2.258342 0.636533 -0.082777 8 1 0 -2.055088 -1.133685 -0.084709 9 6 0 0.653250 1.509633 0.264836 10 1 0 0.616247 1.424119 1.352538 11 1 0 1.679772 1.638417 -0.083985 12 1 0 0.044531 2.346047 -0.084165 13 16 0 0.000005 -0.000296 -0.520302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9057599 5.9040276 3.6627249 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.17088 -10.41937 -10.41937 -10.41936 -8.22791 Alpha occ. eigenvalues -- -6.19064 -6.19063 -6.18455 -1.07020 -0.92218 Alpha occ. eigenvalues -- -0.92212 -0.81330 -0.66966 -0.66332 -0.66329 Alpha occ. eigenvalues -- -0.62337 -0.62333 -0.60378 -0.58195 -0.58188 Alpha occ. eigenvalues -- -0.51611 Alpha virt. eigenvalues -- -0.18274 -0.18265 -0.15854 -0.14483 -0.11157 Alpha virt. eigenvalues -- -0.10860 -0.10859 -0.08330 -0.08330 -0.06375 Alpha virt. eigenvalues -- -0.06373 -0.05149 -0.04139 -0.04137 -0.03873 Alpha virt. eigenvalues -- -0.02907 -0.02901 -0.02503 0.01434 0.01789 Alpha virt. eigenvalues -- 0.01795 0.04848 0.06309 0.06314 0.08556 Alpha virt. eigenvalues -- 0.15192 0.15197 0.18910 0.27131 0.27133 Alpha virt. eigenvalues -- 0.30578 0.33133 0.33136 0.38118 0.46144 Alpha virt. eigenvalues -- 0.47350 0.47351 0.57902 0.58010 0.58020 Alpha virt. eigenvalues -- 0.59437 0.60934 0.61905 0.61907 0.72936 Alpha virt. eigenvalues -- 0.72947 0.76395 0.77862 0.77945 0.77956 Alpha virt. eigenvalues -- 0.79962 0.79966 0.91025 0.93811 0.93818 Alpha virt. eigenvalues -- 1.11319 1.12332 1.12345 1.22287 1.24259 Alpha virt. eigenvalues -- 1.24264 1.33201 1.33212 1.44653 1.78252 Alpha virt. eigenvalues -- 1.82099 1.82103 1.82470 1.83660 1.87019 Alpha virt. eigenvalues -- 1.87030 1.90102 1.90107 1.91887 1.94981 Alpha virt. eigenvalues -- 1.95005 2.15256 2.15568 2.15583 2.16465 Alpha virt. eigenvalues -- 2.17449 2.17456 2.38803 2.42606 2.42624 Alpha virt. eigenvalues -- 2.59757 2.59758 2.62643 2.64065 2.64651 Alpha virt. eigenvalues -- 2.64655 3.01747 3.03752 3.03763 3.19280 Alpha virt. eigenvalues -- 3.21872 3.21881 3.22991 3.23298 3.23302 Alpha virt. eigenvalues -- 3.73493 4.21371 4.25200 4.25204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451489 0.365721 0.394531 0.394523 0.039426 -0.011979 2 H 0.365721 0.467362 -0.019176 -0.019174 -0.012004 0.003179 3 H 0.394531 -0.019176 0.443133 -0.014349 0.002103 -0.000257 4 H 0.394523 -0.019174 -0.014349 0.443102 0.011187 0.000000 5 C 0.039426 -0.012004 0.002103 0.011187 5.451546 0.365698 6 H -0.011979 0.003179 -0.000257 0.000000 0.365698 0.467334 7 H 0.011202 0.000000 0.000014 -0.000054 0.394528 -0.019182 8 H 0.002056 -0.000254 0.001345 0.000013 0.394484 -0.019185 9 C 0.039425 -0.011976 0.011190 0.002080 0.039477 -0.011988 10 H -0.011992 0.003178 0.000000 -0.000255 -0.011948 0.003167 11 H 0.002085 -0.000256 0.000014 0.001348 0.011183 0.000000 12 H 0.011192 0.000000 -0.000054 0.000014 0.002077 -0.000255 13 S -0.059273 -0.001832 -0.055909 -0.055876 -0.059210 -0.001793 7 8 9 10 11 12 1 C 0.011202 0.002056 0.039425 -0.011992 0.002085 0.011192 2 H 0.000000 -0.000254 -0.011976 0.003178 -0.000256 0.000000 3 H 0.000014 0.001345 0.011190 0.000000 0.000014 -0.000054 4 H -0.000054 0.000013 0.002080 -0.000255 0.001348 0.000014 5 C 0.394528 0.394484 0.039477 -0.011948 0.011183 0.002077 6 H -0.019182 -0.019185 -0.011988 0.003167 0.000000 -0.000255 7 H 0.443145 -0.014346 0.002119 -0.000256 0.000014 0.001350 8 H -0.014346 0.443071 0.011168 0.000000 -0.000054 0.000014 9 C 0.002119 0.011168 5.451746 0.365750 0.394475 0.394479 10 H -0.000256 0.000000 0.365750 0.467313 -0.019196 -0.019183 11 H 0.000014 -0.000054 0.394475 -0.019196 0.443142 -0.014344 12 H 0.001350 0.000014 0.394479 -0.019183 -0.014344 0.443113 13 S -0.055929 -0.055785 -0.059164 -0.001869 -0.055837 -0.055831 13 1 C -0.059273 2 H -0.001832 3 H -0.055909 4 H -0.055876 5 C -0.059210 6 H -0.001793 7 H -0.055929 8 H -0.055785 9 C -0.059164 10 H -0.001869 11 H -0.055837 12 H -0.055831 13 S 15.732934 Mulliken atomic charges: 1 1 C -0.628407 2 H 0.225233 3 H 0.237415 4 H 0.237441 5 C -0.628546 6 H 0.225261 7 H 0.237395 8 H 0.237473 9 C -0.628781 10 H 0.225290 11 H 0.237426 12 H 0.237428 13 S 0.785374 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071681 5 C 0.071582 9 C 0.071362 13 S 0.785374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.6306 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9250 Tot= 0.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0776 YY= -23.0808 ZZ= -30.8019 XY= 0.0002 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5758 YY= 2.5727 ZZ= -5.1485 XY= 0.0002 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8186 YYY= 1.0181 ZZZ= 5.1897 XYY= 2.8124 XXY= -1.0158 XXZ= -0.9392 XZZ= 0.0025 YZZ= 0.0001 YYZ= -0.9385 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.4386 YYYY= -197.3887 ZZZZ= -77.6491 XXXY= 0.0030 XXXZ= -2.5051 YYYX= -0.0024 YYYZ= 0.9009 ZZZX= 0.0033 ZZZY= 0.0018 XXYY= -65.7996 XXZZ= -51.2669 YYZZ= -51.2574 XXYZ= -0.8911 YYXZ= 2.4997 ZZXY= 0.0059 N-N= 1.858984119099D+02 E-N=-1.583327570438D+03 KE= 5.150934141329D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31+G(d,p)\C3H9S1(1+)\SCAN-USER-1\19 -Nov-2012\0\\# opt b3lyp/6-31+g(d,p) geom=connectivity\\[S(CH3)3] OPT\ \1,1\C,-0.4335602856,0.4571986601,0.1672267582\H,0.6539131387,0.409628 0577,0.0861074604\H,-0.7819046265,1.4918752951,0.1769537719\H,-0.78295 16986,-0.0511303749,1.0680438058\C,-0.4336009631,0.4574478521,-2.68209 61965\H,0.6538836133,0.411826702,-2.6001191236\H,-0.7812636925,-0.0523 662108,-3.5827557802\H,-0.7835514558,1.4915540886,-2.6932097906\C,-0.4 33314192,-2.0098726578,-1.2573300852\H,0.6543687166,-1.9164665245,-1.2 572948131\H,-0.7820532426,-2.5358029308,-0.3663834225\H,-0.7821752498, -2.5358344136,-2.1481663799\S,-1.2187990721,-0.3648594932,-1.257240835 7\\Version=EM64L-G09RevC.01\State=1-A\HF=-517.6844979\RMSD=7.851e-09\R MSF=5.498e-05\Dipole=0.3639094,0.0000872,-0.0000478\Quadrupole=-3.8277 755,1.9131895,1.914586,-0.0018252,-0.0004874,-0.0009439\PG=C01 [X(C3H9 S1)]\\@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:21:33 2012.