Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106909/Gau-492.inp" -scrdir="/home/scan-user-1/run/106909/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 493. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9016228.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- S(CH3)3+ Optimization 6-31G B3LYP --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -1.01639 -0.57377 0. C -0.42305 0.26532 1.45336 H 0.64695 0.267 1.45239 H -0.7813 1.27357 1.45434 H -0.77813 -0.2402 2.32701 C -0.42042 -2.25104 -0.00163 H -0.77869 -2.756 -0.8743 H 0.64957 -2.24935 -0.00456 H -0.7739 -2.756 0.873 C -2.79639 -0.57657 0.00163 H -3.15464 0.43168 0.00276 H -3.15306 -1.08083 -0.8721 H -3.15147 -1.08223 0.8752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0001 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9999 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0001 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9999 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9912 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9912 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0088 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9912 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0088 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9912 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.016393 -0.573770 0.000000 2 6 0 -0.423050 0.265322 1.453364 3 1 0 0.646948 0.267001 1.452387 4 1 0 -0.781299 1.273566 1.454342 5 1 0 -0.778126 -0.240204 2.327014 6 6 0 -0.420425 -2.251036 -0.001628 7 1 0 -0.778692 -2.756002 -0.874299 8 1 0 0.649570 -2.249353 -0.004561 9 1 0 -0.773902 -2.755996 0.872997 10 6 0 -2.796391 -0.576567 0.001626 11 1 0 -3.154641 0.431677 0.002760 12 1 0 -3.153063 -1.080832 -0.872103 13 1 0 -3.151465 -1.082228 0.875199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906727 3.097411 3.830522 3.097413 7 H 2.362844 3.830521 4.072403 4.654029 4.071565 8 H 2.362844 3.098330 2.907705 4.072683 3.392822 9 H 2.362844 3.096495 3.390136 4.071288 2.905752 10 C 1.780000 2.906728 3.830522 3.097413 3.097412 11 H 2.362844 3.097340 4.071930 2.906651 3.391372 12 H 2.362844 3.830522 4.654030 4.071953 4.072018 13 H 2.362844 3.097486 4.072040 3.391587 2.906805 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.096495 3.830521 3.098331 0.000000 11 H 3.830522 4.071321 4.654030 4.072651 1.070000 12 H 3.097485 2.905828 4.071620 3.392928 1.070000 13 H 3.097341 3.390031 4.072349 2.907630 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.077790 -0.215876 -0.324509 2 6 0 0.505923 1.394398 -0.808966 3 1 0 1.398099 1.290318 -1.390420 4 1 0 -0.244795 1.885266 -1.392379 5 1 0 0.715348 1.975583 0.064684 6 6 0 1.171069 -1.032461 0.646027 7 1 0 0.819422 -1.999666 0.938873 8 1 0 2.062616 -1.138275 0.063920 9 1 0 1.381888 -0.450310 1.518698 10 6 0 -1.561969 -0.042733 0.642773 11 1 0 -2.312637 0.448273 0.059412 12 1 0 -1.912937 -1.010715 0.933862 13 1 0 -1.352507 0.538322 1.516500 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893317 6.0893297 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663195044 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.671464404 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93499 -0.81345 -0.67245 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59724 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15017 -0.14215 -0.10110 -0.05649 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00357 Alpha virt. eigenvalues -- -0.00344 0.01680 0.16892 0.17857 0.17858 Alpha virt. eigenvalues -- 0.22424 0.23151 0.23153 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48396 0.48408 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60120 0.60131 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72733 0.74414 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24191 1.24193 Alpha virt. eigenvalues -- 1.33570 1.33572 1.43266 1.77280 1.83657 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86617 1.86868 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94025 1.94026 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18277 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04753 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959829 0.261878 -0.028461 -0.028455 -0.038582 0.261883 2 C 0.261878 5.142919 0.386609 0.386606 0.376293 -0.028368 3 H -0.028461 0.386609 0.450687 -0.013465 -0.020657 -0.000475 4 H -0.028455 0.386606 -0.013465 0.450685 -0.020656 0.001972 5 H -0.038582 0.376293 -0.020657 -0.020656 0.504016 -0.003581 6 C 0.261883 -0.028368 -0.000475 0.001972 -0.003581 5.142910 7 H -0.028443 0.001972 0.000019 -0.000041 -0.000046 0.386592 8 H -0.028473 -0.000472 0.001396 0.000019 -0.000382 0.386623 9 H -0.038585 -0.003586 -0.000383 -0.000046 0.003432 0.376295 10 C 0.261886 -0.028369 0.001972 -0.000478 -0.003578 -0.028370 11 H -0.028458 -0.000477 0.000019 0.001399 -0.000382 0.001972 12 H -0.028455 0.001972 -0.000041 0.000019 -0.000046 -0.000480 13 H -0.038590 -0.003578 -0.000046 -0.000382 0.003425 -0.003576 7 8 9 10 11 12 1 S -0.028443 -0.028473 -0.038585 0.261886 -0.028458 -0.028455 2 C 0.001972 -0.000472 -0.003586 -0.028369 -0.000477 0.001972 3 H 0.000019 0.001396 -0.000383 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000478 0.001399 0.000019 5 H -0.000046 -0.000382 0.003432 -0.003578 -0.000382 -0.000046 6 C 0.386592 0.386623 0.376295 -0.028370 0.001972 -0.000480 7 H 0.450702 -0.013465 -0.020641 -0.000483 0.000019 0.001401 8 H -0.013465 0.450673 -0.020673 0.001972 -0.000041 0.000019 9 H -0.020641 -0.020673 0.504022 -0.003570 -0.000046 -0.000381 10 C -0.000483 0.001972 -0.003570 5.142907 0.386607 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386607 0.450690 -0.013465 12 H 0.001401 0.000019 -0.000381 0.386607 -0.013465 0.450687 13 H -0.000382 -0.000046 0.003419 0.376297 -0.020656 -0.020658 13 1 S -0.038590 2 C -0.003578 3 H -0.000046 4 H -0.000382 5 H 0.003425 6 C -0.003576 7 H -0.000382 8 H -0.000046 9 H 0.003419 10 C 0.376297 11 H -0.020656 12 H -0.020658 13 H 0.504028 Mulliken charges: 1 1 S 0.541025 2 C -0.493398 3 H 0.222827 4 H 0.222825 5 H 0.200743 6 C -0.493397 7 H 0.222796 8 H 0.222850 9 H 0.200744 10 C -0.493400 11 H 0.222819 12 H 0.222822 13 H 0.200745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541025 2 C 0.152996 6 C 0.152993 10 C 0.152986 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2033 Y= 0.5642 Z= 0.8481 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2292 YY= -24.6652 ZZ= -28.1922 XY= -1.0092 XZ= -1.5169 YZ= -4.2095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7996 YY= 0.3637 ZZ= -3.1633 XY= -1.0092 XZ= -1.5169 YZ= -4.2095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4156 YYY= 0.4885 ZZZ= 1.4078 XYY= 2.8089 XXY= -2.1417 XXZ= 1.3271 XZZ= 1.2946 YZZ= 3.5630 YYZ= 0.1367 XYZ= -0.5053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.3113 YYYY= -162.6987 ZZZZ= -117.6424 XXXY= 3.6679 XXXZ= 7.0817 YYYX= 8.6038 YYYZ= 24.8476 ZZZX= 11.6639 ZZZY= 32.3362 XXYY= -59.7617 XXZZ= -50.9552 YYZZ= -43.3643 XXYZ= 7.0823 YYXZ= 4.4097 ZZXY= 3.1311 N-N= 1.881663195044D+02 E-N=-1.588157585681D+03 KE= 5.154979466537D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.019089319 0.027190204 -0.047003163 2 6 -0.008896774 -0.012650106 0.012702559 3 1 0.015363563 -0.001011252 -0.004809642 4 1 -0.006126859 0.014135125 -0.004780427 5 1 -0.003994210 -0.005697580 0.015870557 6 6 -0.008884391 -0.004706287 0.017312327 7 1 -0.006133699 -0.002930018 -0.014628416 8 1 0.015353261 0.004698741 -0.001539762 9 1 -0.003971663 -0.010916176 0.012860238 10 6 -0.001416152 -0.009999109 0.017293282 11 1 -0.000744685 0.016043704 -0.001485576 12 1 -0.000719041 -0.006713062 -0.014649284 13 1 -0.008918669 -0.007444183 0.012857307 ------------------------------------------------------------------- Cartesian Forces: Max 0.047003163 RMS 0.013375607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975793 RMS 0.008530286 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91348819D-02 EMin= 6.34863046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04507136 RMS(Int)= 0.00473458 Iteration 2 RMS(Cart)= 0.00762481 RMS(Int)= 0.00260627 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00260621 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03983 0.03983 3.40355 R2 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R3 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R4 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R5 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R6 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01537 0.00000 0.03926 0.03926 2.06127 R8 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R10 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R11 2.02201 0.01537 0.00000 0.03925 0.03925 2.06126 R12 2.02201 0.01697 0.00000 0.04336 0.04336 2.06537 A1 1.91063 -0.00362 0.00000 -0.07253 -0.08199 1.82865 A2 1.91063 -0.00362 0.00000 -0.07254 -0.08200 1.82864 A3 1.91063 -0.00361 0.00000 -0.07251 -0.08197 1.82866 A4 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A5 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86648 A6 1.91063 0.00831 0.00000 0.05400 0.05437 1.96500 A7 1.91063 0.00338 0.00000 0.00368 0.00177 1.91241 A8 1.91063 0.00127 0.00000 0.01470 0.01508 1.92571 A9 1.91063 0.00127 0.00000 0.01470 0.01508 1.92571 A10 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86648 A11 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86645 A12 1.91063 0.00832 0.00000 0.05404 0.05441 1.96504 A13 1.91063 0.00338 0.00000 0.00367 0.00176 1.91239 A14 1.91063 0.00127 0.00000 0.01466 0.01503 1.92567 A15 1.91063 0.00128 0.00000 0.01473 0.01511 1.92574 A16 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A17 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86646 A18 1.91063 0.00832 0.00000 0.05402 0.05439 1.96502 A19 1.91063 0.00338 0.00000 0.00367 0.00176 1.91240 A20 1.91063 0.00127 0.00000 0.01470 0.01507 1.92570 A21 1.91063 0.00127 0.00000 0.01471 0.01509 1.92572 D1 1.04720 0.00672 0.00000 0.11321 0.11053 1.15773 D2 3.14159 0.00214 0.00000 0.06439 0.06366 -3.07793 D3 -1.04720 0.00443 0.00000 0.08880 0.08710 -0.96010 D4 3.14159 -0.00214 0.00000 -0.06443 -0.06370 3.07789 D5 -1.04720 -0.00672 0.00000 -0.11325 -0.11058 -1.15778 D6 1.04720 -0.00443 0.00000 -0.08884 -0.08714 0.96006 D7 3.13965 -0.00214 0.00000 -0.06425 -0.06352 3.07613 D8 -1.04914 -0.00672 0.00000 -0.11309 -0.11042 -1.15955 D9 1.04526 -0.00442 0.00000 -0.08863 -0.08693 0.95832 D10 1.04526 0.00672 0.00000 0.11341 0.11073 1.15599 D11 3.13965 0.00214 0.00000 0.06456 0.06384 -3.07969 D12 -1.04914 0.00444 0.00000 0.08902 0.08732 -0.96181 D13 1.04704 0.00672 0.00000 0.11326 0.11058 1.15763 D14 3.14144 0.00214 0.00000 0.06442 0.06369 -3.07806 D15 -1.04735 0.00443 0.00000 0.08884 0.08714 -0.96021 D16 3.14144 -0.00214 0.00000 -0.06439 -0.06366 3.07777 D17 -1.04735 -0.00672 0.00000 -0.11323 -0.11056 -1.15791 D18 1.04704 -0.00443 0.00000 -0.08881 -0.08711 0.95994 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.008530 0.000300 NO Maximum Displacement 0.191659 0.001800 NO RMS Displacement 0.050504 0.001200 NO Predicted change in Energy=-1.093067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.975179 -0.515093 -0.101421 2 6 0 -0.440966 0.239936 1.444035 3 1 0 0.649785 0.240656 1.437052 4 1 0 -0.807097 1.267414 1.439034 5 1 0 -0.814808 -0.292210 2.322442 6 6 0 -0.438359 -2.230322 0.015743 7 1 0 -0.804463 -2.739613 -0.876658 8 1 0 0.652376 -2.223015 0.010731 9 1 0 -0.810755 -2.726222 0.915712 10 6 0 -2.770818 -0.586554 0.018959 11 1 0 -3.130663 0.443152 0.017946 12 1 0 -3.129072 -1.099704 -0.874414 13 1 0 -3.110912 -1.106847 0.917939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801079 0.000000 3 H 2.361899 1.090774 0.000000 4 H 2.361903 1.090773 1.782341 0.000000 5 H 2.439367 1.092949 1.792455 1.792455 0.000000 6 C 1.801087 2.853454 3.051215 3.794190 3.036256 7 H 2.361912 3.794135 4.043525 4.628034 4.027919 8 H 2.361888 3.052193 2.846765 4.043909 3.350320 9 H 2.439403 3.035451 3.347737 4.027779 2.811285 10 C 1.801087 2.853443 3.794178 3.051231 3.036222 11 H 2.361904 3.051147 4.043100 2.845674 3.348828 12 H 2.361893 3.794174 4.628088 4.043125 4.028369 13 H 2.439390 3.036316 4.028410 3.349062 2.812180 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 H 1.090771 1.782334 0.000000 9 H 1.092949 1.792431 1.792473 0.000000 10 C 2.853480 3.050302 3.794249 3.037135 0.000000 11 H 3.794202 4.042464 4.628162 4.029006 1.090773 12 H 3.051330 2.844840 4.042853 3.350329 1.090772 13 H 3.036230 3.347568 4.028796 2.813024 1.092947 11 12 13 11 H 0.000000 12 H 1.782334 0.000000 13 H 1.792450 1.792460 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000004 0.000000 -0.481933 2 6 0 -0.460452 1.581784 0.245958 3 1 0 0.252656 2.320603 -0.122024 4 1 0 -1.458659 1.822465 -0.122066 5 1 0 -0.453806 1.558863 1.338646 6 6 0 1.600106 -0.392122 0.245963 7 1 0 1.882560 -1.379871 -0.120589 8 1 0 2.308011 0.350937 -0.123518 9 1 0 1.577388 -0.384734 1.338651 10 6 0 -1.139658 -1.189645 0.245962 11 1 0 -2.136055 -0.941408 -0.121945 12 1 0 -0.849065 -2.174440 -0.122166 13 1 0 -1.123075 -1.172516 1.338649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9958768 5.9957441 3.6456020 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9351390447 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.905970 -0.302771 0.009189 -0.295744 Ang= -50.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682328574 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003371905 0.004828516 -0.008301310 2 6 0.000591927 0.000811633 0.007617895 3 1 0.000815310 0.000933826 -0.000124078 4 1 0.000607609 0.001084776 -0.000123152 5 1 -0.000774792 -0.001099269 -0.001709114 6 6 0.000596540 -0.007017275 0.003088466 7 1 0.000609081 -0.000431125 -0.001005402 8 1 0.000817079 -0.000359894 -0.000867531 9 1 -0.000782287 0.002021600 0.000094118 10 6 -0.006796417 -0.001804407 0.003106885 11 1 -0.000612826 0.000652050 -0.000869430 12 1 -0.000614183 0.000427423 -0.000998735 13 1 0.002171055 -0.000047854 0.000091389 ------------------------------------------------------------------- Cartesian Forces: Max 0.008301310 RMS 0.002793676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005967713 RMS 0.001873762 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.09D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3583D+00 Trust test= 9.94D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04172 0.07224 Eigenvalues --- 0.07225 0.07225 0.07906 0.07906 0.07972 Eigenvalues --- 0.14276 0.14277 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17985 0.25674 0.27758 0.27758 0.37019 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38502 RFO step: Lambda=-1.08272744D-03 EMin= 6.34862841D-03 Quartic linear search produced a step of 0.10767. Iteration 1 RMS(Cart)= 0.02894809 RMS(Int)= 0.00087621 Iteration 2 RMS(Cart)= 0.00111138 RMS(Int)= 0.00055160 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40355 0.00595 0.00429 0.02100 0.02529 3.42884 R2 3.40356 0.00597 0.00429 0.02108 0.02537 3.42893 R3 3.40356 0.00596 0.00429 0.02103 0.02532 3.42888 R4 2.06126 0.00082 0.00423 0.00006 0.00428 2.06555 R5 2.06126 0.00082 0.00423 0.00007 0.00429 2.06556 R6 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R7 2.06127 0.00082 0.00423 0.00006 0.00429 2.06555 R8 2.06126 0.00082 0.00423 0.00006 0.00429 2.06555 R9 2.06537 -0.00057 0.00467 -0.00428 0.00039 2.06576 R10 2.06126 0.00082 0.00423 0.00006 0.00429 2.06555 R11 2.06126 0.00082 0.00423 0.00007 0.00429 2.06555 R12 2.06537 -0.00058 0.00467 -0.00430 0.00037 2.06574 A1 1.82865 -0.00109 -0.00883 -0.01771 -0.02856 1.80008 A2 1.82864 -0.00109 -0.00883 -0.01768 -0.02854 1.80010 A3 1.82866 -0.00110 -0.00883 -0.01776 -0.02862 1.80005 A4 1.86647 0.00087 -0.00475 0.00896 0.00414 1.87061 A5 1.86648 0.00087 -0.00475 0.00897 0.00415 1.87063 A6 1.96500 -0.00321 0.00585 -0.02559 -0.01969 1.94531 A7 1.91241 -0.00085 0.00019 -0.00597 -0.00599 1.90642 A8 1.92571 0.00114 0.00162 0.00688 0.00855 1.93426 A9 1.92571 0.00115 0.00162 0.00689 0.00856 1.93427 A10 1.86648 0.00088 -0.00475 0.00898 0.00416 1.87064 A11 1.86645 0.00088 -0.00476 0.00899 0.00417 1.87062 A12 1.96504 -0.00320 0.00586 -0.02558 -0.01967 1.94537 A13 1.91239 -0.00085 0.00019 -0.00596 -0.00598 1.90642 A14 1.92567 0.00114 0.00162 0.00686 0.00853 1.93420 A15 1.92574 0.00114 0.00163 0.00684 0.00852 1.93426 A16 1.86647 0.00088 -0.00475 0.00898 0.00416 1.87063 A17 1.86646 0.00088 -0.00476 0.00899 0.00417 1.87062 A18 1.96502 -0.00321 0.00586 -0.02560 -0.01970 1.94533 A19 1.91240 -0.00085 0.00019 -0.00595 -0.00597 1.90642 A20 1.92570 0.00114 0.00162 0.00686 0.00853 1.93424 A21 1.92572 0.00114 0.00162 0.00686 0.00854 1.93426 D1 1.15773 0.00107 0.01190 0.01539 0.02678 1.18451 D2 -3.07793 0.00096 0.00685 0.01744 0.02400 -3.05393 D3 -0.96010 0.00102 0.00938 0.01642 0.02540 -0.93470 D4 3.07789 -0.00096 -0.00686 -0.01749 -0.02407 3.05382 D5 -1.15778 -0.00107 -0.01191 -0.01544 -0.02684 -1.18462 D6 0.96006 -0.00102 -0.00938 -0.01646 -0.02545 0.93461 D7 3.07613 -0.00095 -0.00684 -0.01676 -0.02331 3.05282 D8 -1.15955 -0.00106 -0.01189 -0.01468 -0.02606 -1.18562 D9 0.95832 -0.00101 -0.00936 -0.01573 -0.02469 0.93363 D10 1.15599 0.00107 0.01192 0.01606 0.02748 1.18347 D11 -3.07969 0.00096 0.00687 0.01814 0.02473 -3.05497 D12 -0.96181 0.00102 0.00940 0.01709 0.02610 -0.93571 D13 1.15763 0.00107 0.01191 0.01567 0.02707 1.18470 D14 -3.07806 0.00096 0.00686 0.01776 0.02433 -3.05373 D15 -0.96021 0.00102 0.00938 0.01672 0.02571 -0.93450 D16 3.07777 -0.00096 -0.00685 -0.01717 -0.02374 3.05404 D17 -1.15791 -0.00107 -0.01190 -0.01508 -0.02648 -1.18439 D18 0.95994 -0.00101 -0.00938 -0.01612 -0.02510 0.93483 Item Value Threshold Converged? Maximum Force 0.005968 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.099600 0.001800 NO RMS Displacement 0.029547 0.001200 NO Predicted change in Energy=-6.748968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.959321 -0.492400 -0.140557 2 6 0 -0.443104 0.236843 1.438685 3 1 0 0.649865 0.240717 1.450537 4 1 0 -0.806932 1.267465 1.452629 5 1 0 -0.838967 -0.326570 2.287704 6 6 0 -0.440619 -2.224156 0.015729 7 1 0 -0.803870 -2.751197 -0.870285 8 1 0 0.652368 -2.234827 0.018087 9 1 0 -0.835680 -2.679244 0.927764 10 6 0 -2.764314 -0.586590 0.019092 11 1 0 -3.141893 0.439150 0.024546 12 1 0 -3.140258 -1.103892 -0.867366 13 1 0 -3.058206 -1.113720 0.930534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814464 0.000000 3 H 2.378764 1.093040 0.000000 4 H 2.378779 1.093045 1.782266 0.000000 5 H 2.436891 1.093149 1.799801 1.799813 0.000000 6 C 1.814512 2.842767 3.053429 3.793452 2.986868 7 H 2.378830 3.793399 4.055997 4.641722 3.981575 8 H 2.378815 3.054064 2.860111 4.056293 3.319139 9 H 2.436983 2.986423 3.317576 3.981561 2.717448 10 C 1.814486 2.842763 3.793427 3.053505 2.986833 11 H 2.378794 3.053552 4.055891 2.859645 3.318385 12 H 2.378794 3.793426 4.641733 4.055875 3.981789 13 H 2.436922 2.986803 3.981795 3.318261 2.717818 6 7 8 9 10 6 C 0.000000 7 H 1.093044 0.000000 8 H 1.093042 1.782267 0.000000 9 H 1.093154 1.799769 1.799807 0.000000 10 C 2.842743 3.052843 3.793468 2.987393 0.000000 11 H 3.793435 4.055290 4.641832 3.982311 1.093041 12 H 3.053342 2.858728 4.055497 3.318932 1.093044 13 H 2.986921 3.317576 3.982185 2.718547 1.093144 11 12 13 11 H 0.000000 12 H 1.782271 0.000000 13 H 1.799783 1.799798 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000033 -0.000006 -0.512404 2 6 0 -1.606471 0.336153 0.261311 3 1 0 -1.936973 1.315768 -0.093453 4 1 0 -2.302061 -0.428704 -0.093508 5 1 0 -1.535893 0.321357 1.352079 6 6 0 1.094366 1.223171 0.261277 7 1 0 2.108147 1.018931 -0.092672 8 1 0 0.780438 2.207906 -0.094374 9 1 0 1.045579 1.170194 1.352056 10 6 0 0.512142 -1.559311 0.261292 11 1 0 -0.170849 -2.335404 -0.093590 12 1 0 1.522391 -1.779143 -0.093409 13 1 0 0.489530 -1.490879 1.352058 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9410739 5.9409700 3.6734313 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3297943647 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.25D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.857381 -0.000019 -0.000008 -0.514683 Ang= -61.95 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683155232 A.U. after 10 cycles NFock= 10 Conv=0.11D-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 16 0.000495181 0.000729790 -0.001338074 2 6 0.001368520 0.001925318 0.003153185 3 1 -0.000802611 0.000111210 0.000010776 4 1 0.000376949 -0.000721310 0.000010259 5 1 -0.000090769 -0.000128396 -0.001481696 6 6 0.001361274 -0.003680082 -0.000090619 7 1 0.000377613 0.000357045 0.000625174 8 1 -0.000804717 -0.000065352 -0.000089245 9 1 -0.000092906 0.001361928 -0.000628628 10 6 -0.003915246 0.000050510 -0.000074461 11 1 0.000210448 -0.000778609 -0.000093441 12 1 0.000207449 0.000472428 0.000629844 13 1 0.001308816 0.000365519 -0.000633074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003915246 RMS 0.001235379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196024 RMS 0.000802404 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-04 DEPred=-6.75D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0184D-01 Trust test= 1.22D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04279 0.07336 Eigenvalues --- 0.07336 0.07336 0.07894 0.07894 0.08126 Eigenvalues --- 0.13715 0.13716 0.14645 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16761 0.23608 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.40319 RFO step: Lambda=-9.23416030D-05 EMin= 6.34857401D-03 Quartic linear search produced a step of 0.33472. Iteration 1 RMS(Cart)= 0.01127048 RMS(Int)= 0.00015242 Iteration 2 RMS(Cart)= 0.00011996 RMS(Int)= 0.00010463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42884 0.00220 0.00847 0.00423 0.01270 3.44154 R2 3.42893 0.00216 0.00849 0.00404 0.01253 3.44146 R3 3.42888 0.00215 0.00847 0.00403 0.01250 3.44138 R4 2.06555 -0.00080 0.00143 -0.00295 -0.00152 2.06403 R5 2.06556 -0.00081 0.00144 -0.00296 -0.00153 2.06403 R6 2.06575 -0.00105 0.00013 -0.00263 -0.00250 2.06325 R7 2.06555 -0.00081 0.00144 -0.00296 -0.00153 2.06403 R8 2.06555 -0.00080 0.00144 -0.00296 -0.00152 2.06403 R9 2.06576 -0.00106 0.00013 -0.00266 -0.00253 2.06324 R10 2.06555 -0.00080 0.00143 -0.00296 -0.00152 2.06403 R11 2.06555 -0.00080 0.00144 -0.00296 -0.00152 2.06403 R12 2.06574 -0.00106 0.00012 -0.00265 -0.00253 2.06322 A1 1.80008 -0.00013 -0.00956 0.00251 -0.00744 1.79265 A2 1.80010 -0.00012 -0.00955 0.00264 -0.00730 1.79279 A3 1.80005 -0.00010 -0.00958 0.00278 -0.00719 1.79286 A4 1.87061 0.00038 0.00139 0.00108 0.00246 1.87307 A5 1.87063 0.00038 0.00139 0.00107 0.00245 1.87308 A6 1.94531 -0.00169 -0.00659 -0.00746 -0.01406 1.93125 A7 1.90642 -0.00008 -0.00200 0.00281 0.00080 1.90722 A8 1.93426 0.00051 0.00286 0.00132 0.00418 1.93843 A9 1.93427 0.00051 0.00287 0.00132 0.00418 1.93845 A10 1.87064 0.00037 0.00139 0.00104 0.00243 1.87306 A11 1.87062 0.00037 0.00140 0.00103 0.00242 1.87304 A12 1.94537 -0.00170 -0.00658 -0.00757 -0.01416 1.93120 A13 1.90642 -0.00007 -0.00200 0.00282 0.00081 1.90723 A14 1.93420 0.00052 0.00285 0.00146 0.00431 1.93851 A15 1.93426 0.00051 0.00285 0.00134 0.00419 1.93845 A16 1.87063 0.00037 0.00139 0.00102 0.00240 1.87303 A17 1.87062 0.00037 0.00139 0.00101 0.00239 1.87302 A18 1.94533 -0.00169 -0.00659 -0.00750 -0.01409 1.93124 A19 1.90642 -0.00007 -0.00200 0.00280 0.00079 1.90722 A20 1.93424 0.00052 0.00286 0.00141 0.00426 1.93850 A21 1.93426 0.00051 0.00286 0.00138 0.00423 1.93849 D1 1.18451 -0.00005 0.00896 -0.00450 0.00439 1.18890 D2 -3.05393 0.00024 0.00803 -0.00014 0.00782 -3.04611 D3 -0.93470 0.00010 0.00850 -0.00232 0.00610 -0.92859 D4 3.05382 -0.00024 -0.00806 0.00012 -0.00786 3.04596 D5 -1.18462 0.00005 -0.00899 0.00447 -0.00443 -1.18905 D6 0.93461 -0.00010 -0.00852 0.00229 -0.00615 0.92847 D7 3.05282 -0.00024 -0.00780 0.00026 -0.00746 3.04535 D8 -1.18562 0.00005 -0.00872 0.00459 -0.00405 -1.18967 D9 0.93363 -0.00010 -0.00826 0.00235 -0.00584 0.92780 D10 1.18347 -0.00004 0.00920 -0.00424 0.00488 1.18835 D11 -3.05497 0.00025 0.00828 0.00009 0.00829 -3.04668 D12 -0.93571 0.00010 0.00874 -0.00215 0.00651 -0.92921 D13 1.18470 -0.00004 0.00906 -0.00472 0.00426 1.18896 D14 -3.05373 0.00025 0.00814 -0.00045 0.00762 -3.04611 D15 -0.93450 0.00010 0.00860 -0.00261 0.00592 -0.92858 D16 3.05404 -0.00025 -0.00795 -0.00031 -0.00818 3.04585 D17 -1.18439 0.00004 -0.00886 0.00397 -0.00482 -1.18921 D18 0.93483 -0.00011 -0.00840 0.00180 -0.00652 0.92831 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.039440 0.001800 NO RMS Displacement 0.011301 0.001200 NO Predicted change in Energy=-1.024634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.954768 -0.485805 -0.152203 2 6 0 -0.442082 0.238198 1.438296 3 1 0 0.649987 0.241451 1.457103 4 1 0 -0.806124 1.267768 1.459298 5 1 0 -0.847202 -0.338375 2.272280 6 6 0 -0.439616 -2.224604 0.014417 7 1 0 -0.802769 -2.757225 -0.867295 8 1 0 0.652479 -2.240919 0.021135 9 1 0 -0.844233 -2.659988 0.930273 10 6 0 -2.765162 -0.585802 0.017761 11 1 0 -3.147784 0.437176 0.027456 12 1 0 -3.146319 -1.104977 -0.864372 13 1 0 -3.037335 -1.115321 0.932951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821185 0.000000 3 H 2.386211 1.092236 0.000000 4 H 2.386221 1.092238 1.781457 0.000000 5 H 2.431342 1.091827 1.800634 1.800645 0.000000 6 C 1.821144 2.844790 3.057778 3.797193 2.970174 7 H 2.386170 3.797157 4.062681 4.649045 3.963551 8 H 2.386151 3.058174 2.867781 4.062847 3.307018 9 H 2.431264 2.969729 3.305842 3.963406 2.681582 10 C 1.821102 2.844924 3.797274 3.058035 2.970294 11 H 2.386103 3.057921 4.062666 2.867652 3.306568 12 H 2.386096 3.797275 4.649091 4.062743 3.963863 13 H 2.431241 2.970307 3.963825 3.306729 2.682188 6 7 8 9 10 6 C 0.000000 7 H 1.092237 0.000000 8 H 1.092238 1.781468 0.000000 9 H 1.091817 1.800673 1.800637 0.000000 10 C 2.844968 3.057676 3.797327 2.970672 0.000000 11 H 3.797291 4.062495 4.649111 3.964070 1.092236 12 H 3.058117 2.867431 4.062679 3.307327 1.092238 13 H 2.970245 3.306058 3.963976 2.682480 1.091807 11 12 13 11 H 0.000000 12 H 1.781459 0.000000 13 H 1.800658 1.800654 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000085 0.000045 -0.521182 2 6 0 -0.677767 -1.496134 0.265380 3 1 0 -1.706748 -1.608939 -0.083121 4 1 0 -0.084060 -2.344108 -0.083095 5 1 0 -0.639026 -1.410560 1.353159 6 6 0 -0.956951 1.334924 0.265422 7 1 0 -0.539811 2.282544 -0.082416 8 1 0 -1.987972 1.245020 -0.083714 9 1 0 -0.902866 1.258010 1.353183 10 6 0 1.634592 0.161148 0.265483 11 1 0 2.246782 -0.673597 -0.082946 12 1 0 2.072091 1.099276 -0.083077 13 1 0 1.540997 0.152012 1.353232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9140783 5.9134232 3.6717438 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0219952711 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.27D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.780157 0.000002 0.000020 -0.625584 Ang= 77.45 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683269817 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000091255 0.000105261 -0.000169924 2 6 0.000501870 0.000714907 0.000688686 3 1 -0.000387549 -0.000156408 -0.000069790 4 1 -0.000015502 -0.000418918 -0.000068475 5 1 0.000048595 0.000081712 -0.000283804 6 6 0.000498907 -0.000948409 -0.000273331 7 1 -0.000015880 0.000263655 0.000330957 8 1 -0.000390074 0.000135182 0.000100937 9 1 0.000058358 0.000198021 -0.000217074 10 6 -0.001059343 0.000151688 -0.000267318 11 1 0.000253124 -0.000321413 0.000101929 12 1 0.000252760 0.000073479 0.000331353 13 1 0.000163478 0.000121245 -0.000204146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059343 RMS 0.000360358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391365 RMS 0.000194109 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.15D-04 DEPred=-1.02D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 8.4853D-01 1.3848D-01 Trust test= 1.12D+00 RLast= 4.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04331 0.07426 Eigenvalues --- 0.07427 0.07427 0.07883 0.07883 0.07977 Eigenvalues --- 0.13475 0.13578 0.13590 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17670 0.22750 0.27758 0.27758 0.37122 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.98004574D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12643 -0.12643 Iteration 1 RMS(Cart)= 0.00075335 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44154 0.00036 0.00161 0.00054 0.00215 3.44369 R2 3.44146 0.00037 0.00158 0.00060 0.00218 3.44365 R3 3.44138 0.00038 0.00158 0.00063 0.00221 3.44360 R4 2.06403 -0.00039 -0.00019 -0.00090 -0.00109 2.06294 R5 2.06403 -0.00039 -0.00019 -0.00090 -0.00109 2.06294 R6 2.06325 -0.00028 -0.00032 -0.00051 -0.00082 2.06243 R7 2.06403 -0.00039 -0.00019 -0.00090 -0.00109 2.06294 R8 2.06403 -0.00039 -0.00019 -0.00090 -0.00109 2.06294 R9 2.06324 -0.00028 -0.00032 -0.00052 -0.00084 2.06240 R10 2.06403 -0.00039 -0.00019 -0.00089 -0.00109 2.06294 R11 2.06403 -0.00039 -0.00019 -0.00090 -0.00109 2.06294 R12 2.06322 -0.00027 -0.00032 -0.00049 -0.00081 2.06241 A1 1.79265 0.00005 -0.00094 0.00115 0.00021 1.79285 A2 1.79279 0.00003 -0.00092 0.00095 0.00002 1.79281 A3 1.79286 0.00004 -0.00091 0.00101 0.00009 1.79295 A4 1.87307 -0.00012 0.00031 -0.00094 -0.00063 1.87244 A5 1.87308 -0.00012 0.00031 -0.00096 -0.00065 1.87243 A6 1.93125 -0.00015 -0.00178 -0.00002 -0.00180 1.92945 A7 1.90722 0.00020 0.00010 0.00186 0.00195 1.90917 A8 1.93843 0.00009 0.00053 0.00005 0.00058 1.93901 A9 1.93845 0.00008 0.00053 -0.00003 0.00050 1.93895 A10 1.87306 -0.00011 0.00031 -0.00092 -0.00061 1.87245 A11 1.87304 -0.00012 0.00031 -0.00095 -0.00065 1.87239 A12 1.93120 -0.00013 -0.00179 0.00011 -0.00168 1.92952 A13 1.90723 0.00020 0.00010 0.00182 0.00192 1.90915 A14 1.93851 0.00007 0.00055 -0.00007 0.00047 1.93898 A15 1.93845 0.00008 0.00053 -0.00002 0.00051 1.93896 A16 1.87303 -0.00011 0.00030 -0.00092 -0.00062 1.87241 A17 1.87302 -0.00011 0.00030 -0.00090 -0.00060 1.87242 A18 1.93124 -0.00013 -0.00178 0.00010 -0.00169 1.92955 A19 1.90722 0.00020 0.00010 0.00181 0.00191 1.90913 A20 1.93850 0.00007 0.00054 -0.00007 0.00046 1.93896 A21 1.93849 0.00007 0.00054 -0.00005 0.00049 1.93898 D1 1.18890 -0.00009 0.00055 -0.00188 -0.00132 1.18758 D2 -3.04611 0.00003 0.00099 -0.00069 0.00030 -3.04581 D3 -0.92859 -0.00004 0.00077 -0.00133 -0.00056 -0.92916 D4 3.04596 -0.00003 -0.00099 -0.00017 -0.00116 3.04480 D5 -1.18905 0.00009 -0.00056 0.00102 0.00046 -1.18859 D6 0.92847 0.00003 -0.00078 0.00037 -0.00040 0.92806 D7 3.04535 -0.00003 -0.00094 0.00036 -0.00059 3.04477 D8 -1.18967 0.00009 -0.00051 0.00152 0.00101 -1.18866 D9 0.92780 0.00003 -0.00074 0.00096 0.00022 0.92802 D10 1.18835 -0.00009 0.00062 -0.00131 -0.00069 1.18765 D11 -3.04668 0.00003 0.00105 -0.00014 0.00091 -3.04577 D12 -0.92921 -0.00003 0.00082 -0.00070 0.00012 -0.92909 D13 1.18896 -0.00010 0.00054 -0.00133 -0.00079 1.18816 D14 -3.04611 0.00002 0.00096 -0.00015 0.00081 -3.04530 D15 -0.92858 -0.00004 0.00075 -0.00072 0.00003 -0.92856 D16 3.04585 -0.00002 -0.00103 0.00049 -0.00054 3.04531 D17 -1.18921 0.00010 -0.00061 0.00167 0.00106 -1.18815 D18 0.92831 0.00004 -0.00082 0.00110 0.00028 0.92859 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000194 0.000300 YES Maximum Displacement 0.001902 0.001800 NO RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-4.432085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.954605 -0.485624 -0.152499 2 6 0 -0.441597 0.239000 1.438913 3 1 0 0.649902 0.240841 1.457594 4 1 0 -0.806116 1.267800 1.459340 5 1 0 -0.847774 -0.338224 2.271359 6 6 0 -0.439041 -2.225526 0.013975 7 1 0 -0.802859 -2.757340 -0.867235 8 1 0 0.652483 -2.240987 0.021558 9 1 0 -0.844380 -2.659318 0.929736 10 6 0 -2.766168 -0.585637 0.017545 11 1 0 -3.147870 0.437066 0.027872 12 1 0 -3.146427 -1.105426 -0.863900 13 1 0 -3.036480 -1.115046 0.932842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822320 0.000000 3 H 2.386335 1.091660 0.000000 4 H 2.386330 1.091660 1.781751 0.000000 5 H 2.430685 1.091391 1.800157 1.800118 0.000000 6 C 1.822300 2.846813 3.058234 3.798309 2.970648 7 H 2.386329 3.798273 4.062564 4.649163 3.962941 8 H 2.386279 3.058797 2.867346 4.062796 3.306490 9 H 2.430706 2.970143 3.304911 3.962853 2.680940 10 C 1.822273 2.846743 3.798202 3.058727 2.970038 11 H 2.386274 3.058461 4.062719 2.867583 3.305261 12 H 2.386279 3.798228 4.649073 4.062844 3.962606 13 H 2.430708 2.970348 3.962727 3.306007 2.680581 6 7 8 9 10 6 C 0.000000 7 H 1.091659 0.000000 8 H 1.091659 1.781739 0.000000 9 H 1.091373 1.800121 1.800107 0.000000 10 C 2.846888 3.058383 3.798338 2.970777 0.000000 11 H 3.798334 4.062575 4.649160 3.963208 1.091661 12 H 3.058631 2.867253 4.062665 3.306226 1.091661 13 H 2.970550 3.305520 3.963158 2.681434 1.091380 11 12 13 11 H 0.000000 12 H 1.781724 0.000000 13 H 1.800119 1.800128 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000018 0.000049 -0.521422 2 6 0 0.371490 -1.601063 0.265516 3 1 0 -0.377711 -2.314896 -0.082137 4 1 0 1.358020 -1.912559 -0.082979 5 1 0 0.350400 -1.507635 1.352696 6 6 0 -1.572350 0.478800 0.265564 7 1 0 -1.815997 1.484547 -0.082043 8 1 0 -2.335346 -0.219821 -0.082985 9 1 0 -1.480941 0.450331 1.352730 10 6 0 1.200885 1.122179 0.265556 11 1 0 2.193598 0.830585 -0.082606 12 1 0 0.977109 2.132390 -0.082471 13 1 0 1.131017 1.056765 1.352731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092908 5.9087539 3.6684022 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9674723319 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947125 0.000006 -0.000037 -0.320866 Ang= 37.43 deg. Keep R1 ints in memory in canonical form, NReq=18962804. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683274626 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000049960 0.000029185 -0.000103431 2 6 0.000100497 0.000154508 0.000119967 3 1 -0.000040644 -0.000057397 -0.000023200 4 1 -0.000042616 -0.000057616 -0.000028512 5 1 0.000010336 0.000010189 0.000014838 6 6 0.000105596 -0.000162411 -0.000064134 7 1 -0.000041806 0.000051545 0.000035866 8 1 -0.000041246 0.000054156 0.000039780 9 1 -0.000000433 -0.000014610 -0.000000244 10 6 -0.000208860 0.000037817 -0.000077160 11 1 0.000062817 -0.000020137 0.000039297 12 1 0.000061111 -0.000024026 0.000038788 13 1 -0.000014712 -0.000001203 0.000008145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208860 RMS 0.000069989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102960 RMS 0.000041143 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.81D-06 DEPred=-4.43D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-03 DXNew= 8.4853D-01 2.2614D-02 Trust test= 1.09D+00 RLast= 7.54D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00634 0.00635 0.00636 0.04324 0.07427 Eigenvalues --- 0.07444 0.07445 0.07502 0.07889 0.07889 Eigenvalues --- 0.12593 0.13580 0.13592 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.17864 0.21540 0.27757 0.27766 0.36730 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.38653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.26330716D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30544 -0.33820 0.03276 Iteration 1 RMS(Cart)= 0.00053486 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44369 0.00010 0.00024 0.00040 0.00064 3.44432 R2 3.44365 0.00007 0.00026 0.00024 0.00050 3.44414 R3 3.44360 0.00010 0.00027 0.00035 0.00062 3.44422 R4 2.06294 -0.00004 -0.00028 0.00011 -0.00017 2.06277 R5 2.06294 -0.00004 -0.00028 0.00011 -0.00017 2.06276 R6 2.06243 0.00000 -0.00017 0.00014 -0.00003 2.06240 R7 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R8 2.06294 -0.00004 -0.00028 0.00011 -0.00017 2.06276 R9 2.06240 0.00000 -0.00017 0.00014 -0.00003 2.06237 R10 2.06294 -0.00004 -0.00028 0.00012 -0.00017 2.06277 R11 2.06294 -0.00004 -0.00028 0.00011 -0.00017 2.06277 R12 2.06241 0.00001 -0.00016 0.00016 -0.00001 2.06240 A1 1.79285 0.00002 0.00031 0.00003 0.00034 1.79319 A2 1.79281 0.00001 0.00024 -0.00001 0.00023 1.79304 A3 1.79295 0.00001 0.00026 0.00002 0.00028 1.79323 A4 1.87244 -0.00006 -0.00027 -0.00013 -0.00041 1.87203 A5 1.87243 -0.00006 -0.00028 -0.00017 -0.00045 1.87198 A6 1.92945 0.00004 -0.00009 0.00018 0.00009 1.92955 A7 1.90917 0.00007 0.00057 0.00019 0.00076 1.90993 A8 1.93901 0.00000 0.00004 -0.00008 -0.00004 1.93897 A9 1.93895 0.00000 0.00002 0.00000 0.00002 1.93897 A10 1.87245 -0.00007 -0.00027 -0.00022 -0.00048 1.87197 A11 1.87239 -0.00006 -0.00028 -0.00017 -0.00045 1.87194 A12 1.92952 0.00003 -0.00005 0.00009 0.00004 1.92956 A13 1.90915 0.00008 0.00056 0.00022 0.00078 1.90993 A14 1.93898 0.00001 0.00000 0.00001 0.00001 1.93899 A15 1.93896 0.00001 0.00002 0.00005 0.00007 1.93903 A16 1.87241 -0.00006 -0.00027 -0.00019 -0.00046 1.87195 A17 1.87242 -0.00006 -0.00026 -0.00013 -0.00039 1.87203 A18 1.92955 0.00003 -0.00005 0.00006 0.00000 1.92955 A19 1.90913 0.00008 0.00056 0.00024 0.00079 1.90992 A20 1.93896 0.00000 0.00000 -0.00001 -0.00001 1.93895 A21 1.93898 0.00001 0.00001 0.00003 0.00004 1.93902 D1 1.18758 -0.00002 -0.00055 0.00023 -0.00032 1.18726 D2 -3.04581 0.00000 -0.00017 0.00030 0.00013 -3.04568 D3 -0.92916 -0.00001 -0.00037 0.00030 -0.00007 -0.92923 D4 3.04480 0.00000 -0.00010 0.00026 0.00016 3.04496 D5 -1.18859 0.00002 0.00029 0.00032 0.00061 -1.18798 D6 0.92806 0.00001 0.00008 0.00032 0.00040 0.92847 D7 3.04477 0.00000 0.00007 0.00050 0.00057 3.04533 D8 -1.18866 0.00002 0.00044 0.00056 0.00100 -1.18766 D9 0.92802 0.00002 0.00026 0.00057 0.00083 0.92885 D10 1.18765 -0.00002 -0.00037 0.00050 0.00013 1.18778 D11 -3.04577 0.00000 0.00001 0.00056 0.00056 -3.04521 D12 -0.92909 -0.00001 -0.00018 0.00057 0.00040 -0.92870 D13 1.18816 -0.00003 -0.00038 -0.00012 -0.00051 1.18766 D14 -3.04530 0.00000 0.00000 -0.00001 -0.00001 -3.04531 D15 -0.92856 -0.00001 -0.00019 -0.00002 -0.00021 -0.92876 D16 3.04531 0.00000 0.00010 -0.00009 0.00001 3.04532 D17 -1.18815 0.00003 0.00048 0.00002 0.00050 -1.18765 D18 0.92859 0.00002 0.00030 0.00001 0.00031 0.92890 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-3.134776D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8223 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.8223 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.8223 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7228 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7203 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7284 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2827 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 107.2824 -DE/DX = -0.0001 ! ! A6 A(1,2,5) 110.5494 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.3874 -DE/DX = 0.0001 ! ! A8 A(3,2,5) 111.0971 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0936 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2836 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.28 -DE/DX = -0.0001 ! ! A12 A(1,6,9) 110.5533 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.3864 -DE/DX = 0.0001 ! ! A14 A(7,6,9) 111.0952 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.094 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2813 -DE/DX = -0.0001 ! ! A17 A(1,10,12) 107.2817 -DE/DX = -0.0001 ! ! A18 A(1,10,13) 110.5549 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.3848 -DE/DX = 0.0001 ! ! A20 A(11,10,13) 111.0944 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0953 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.0432 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.5122 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.2367 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.4541 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.1013 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.1742 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4523 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.105 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.1717 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0476 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.5098 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.233 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0767 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.4828 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2024 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4834 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.0761 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.954605 -0.485624 -0.152499 2 6 0 -0.441597 0.239000 1.438913 3 1 0 0.649902 0.240841 1.457594 4 1 0 -0.806116 1.267800 1.459340 5 1 0 -0.847774 -0.338224 2.271359 6 6 0 -0.439041 -2.225526 0.013975 7 1 0 -0.802859 -2.757340 -0.867235 8 1 0 0.652483 -2.240987 0.021558 9 1 0 -0.844380 -2.659318 0.929736 10 6 0 -2.766168 -0.585637 0.017545 11 1 0 -3.147870 0.437066 0.027872 12 1 0 -3.146427 -1.105426 -0.863900 13 1 0 -3.036480 -1.115046 0.932842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822320 0.000000 3 H 2.386335 1.091660 0.000000 4 H 2.386330 1.091660 1.781751 0.000000 5 H 2.430685 1.091391 1.800157 1.800118 0.000000 6 C 1.822300 2.846813 3.058234 3.798309 2.970648 7 H 2.386329 3.798273 4.062564 4.649163 3.962941 8 H 2.386279 3.058797 2.867346 4.062796 3.306490 9 H 2.430706 2.970143 3.304911 3.962853 2.680940 10 C 1.822273 2.846743 3.798202 3.058727 2.970038 11 H 2.386274 3.058461 4.062719 2.867583 3.305261 12 H 2.386279 3.798228 4.649073 4.062844 3.962606 13 H 2.430708 2.970348 3.962727 3.306007 2.680581 6 7 8 9 10 6 C 0.000000 7 H 1.091659 0.000000 8 H 1.091659 1.781739 0.000000 9 H 1.091373 1.800121 1.800107 0.000000 10 C 2.846888 3.058383 3.798338 2.970777 0.000000 11 H 3.798334 4.062575 4.649160 3.963208 1.091661 12 H 3.058631 2.867253 4.062665 3.306226 1.091661 13 H 2.970550 3.305520 3.963158 2.681434 1.091380 11 12 13 11 H 0.000000 12 H 1.781724 0.000000 13 H 1.800119 1.800128 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.000018 0.000049 -0.521422 2 6 0 0.371490 -1.601063 0.265516 3 1 0 -0.377711 -2.314896 -0.082137 4 1 0 1.358020 -1.912559 -0.082979 5 1 0 0.350400 -1.507635 1.352696 6 6 0 -1.572350 0.478800 0.265564 7 1 0 -1.815997 1.484547 -0.082043 8 1 0 -2.335346 -0.219821 -0.082985 9 1 0 -1.480941 0.450331 1.352730 10 6 0 1.200885 1.122179 0.265556 11 1 0 2.193598 0.830585 -0.082606 12 1 0 0.977109 2.132390 -0.082471 13 1 0 1.131017 1.056765 1.352731 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9092908 5.9087539 3.6684022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16713 -10.41825 -10.41825 -10.41825 -8.22566 Alpha occ. eigenvalues -- -6.18827 -6.18827 -6.18216 -1.06921 -0.92094 Alpha occ. eigenvalues -- -0.92093 -0.81209 -0.66865 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62222 -0.62220 -0.60258 -0.58065 -0.58065 Alpha occ. eigenvalues -- -0.51518 Alpha virt. eigenvalues -- -0.17625 -0.17623 -0.13415 -0.09927 -0.05817 Alpha virt. eigenvalues -- -0.05816 -0.05755 -0.02774 -0.02773 -0.00491 Alpha virt. eigenvalues -- -0.00485 0.01353 0.16082 0.17608 0.17609 Alpha virt. eigenvalues -- 0.23372 0.23373 0.25283 0.37276 0.39643 Alpha virt. eigenvalues -- 0.39643 0.45558 0.48813 0.48816 0.56393 Alpha virt. eigenvalues -- 0.58623 0.59300 0.59306 0.65034 0.65034 Alpha virt. eigenvalues -- 0.65526 0.66918 0.71083 0.71086 0.71736 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80392 0.80393 1.09246 Alpha virt. eigenvalues -- 1.10806 1.10811 1.21627 1.24092 1.24094 Alpha virt. eigenvalues -- 1.31730 1.31731 1.39902 1.74942 1.81876 Alpha virt. eigenvalues -- 1.81878 1.82575 1.82576 1.84428 1.84428 Alpha virt. eigenvalues -- 1.87320 1.87321 1.89738 1.91330 1.91332 Alpha virt. eigenvalues -- 2.14987 2.14989 2.15197 2.15330 2.16362 Alpha virt. eigenvalues -- 2.16363 2.38502 2.42256 2.42259 2.59513 Alpha virt. eigenvalues -- 2.59513 2.62135 2.63280 2.63879 2.63880 Alpha virt. eigenvalues -- 2.93712 2.98995 2.98995 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21836 3.22620 3.22620 3.70244 Alpha virt. eigenvalues -- 4.20645 4.23998 4.23999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970599 0.250699 -0.030561 -0.030563 -0.032237 0.250687 2 C 0.250699 5.163135 0.381866 0.381871 0.376169 -0.030167 3 H -0.030561 0.381866 0.462082 -0.014820 -0.018435 -0.000575 4 H -0.030563 0.381871 -0.014820 0.462068 -0.018441 0.002102 5 H -0.032237 0.376169 -0.018435 -0.018441 0.492260 -0.004111 6 C 0.250687 -0.030167 -0.000575 0.002102 -0.004111 5.163124 7 H -0.030559 0.002102 0.000001 -0.000053 0.000005 0.381866 8 H -0.030565 -0.000574 0.001492 0.000001 -0.000283 0.381871 9 H -0.032235 -0.004113 -0.000283 0.000005 0.004038 0.376172 10 C 0.250690 -0.030172 0.002102 -0.000573 -0.004115 -0.030165 11 H -0.030564 -0.000573 0.000001 0.001491 -0.000283 0.002102 12 H -0.030562 0.002102 -0.000053 0.000001 0.000005 -0.000575 13 H -0.032235 -0.004114 0.000005 -0.000283 0.004041 -0.004110 7 8 9 10 11 12 1 S -0.030559 -0.030565 -0.032235 0.250690 -0.030564 -0.030562 2 C 0.002102 -0.000574 -0.004113 -0.030172 -0.000573 0.002102 3 H 0.000001 0.001492 -0.000283 0.002102 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000573 0.001491 0.000001 5 H 0.000005 -0.000283 0.004038 -0.004115 -0.000283 0.000005 6 C 0.381866 0.381871 0.376172 -0.030165 0.002102 -0.000575 7 H 0.462083 -0.014821 -0.018437 -0.000576 0.000001 0.001493 8 H -0.014821 0.462074 -0.018440 0.002102 -0.000053 0.000001 9 H -0.018437 -0.018440 0.492254 -0.004109 0.000005 -0.000283 10 C -0.000576 0.002102 -0.004109 5.163142 0.381869 0.381867 11 H 0.000001 -0.000053 0.000005 0.381869 0.462078 -0.014821 12 H 0.001493 0.000001 -0.000283 0.381867 -0.014821 0.462081 13 H -0.000283 0.000005 0.004034 0.376173 -0.018439 -0.018437 13 1 S -0.032235 2 C -0.004114 3 H 0.000005 4 H -0.000283 5 H 0.004041 6 C -0.004110 7 H -0.000283 8 H 0.000005 9 H 0.004034 10 C 0.376173 11 H -0.018439 12 H -0.018437 13 H 0.492250 Mulliken charges: 1 1 S 0.557405 2 C -0.488230 3 H 0.217179 4 H 0.217194 5 H 0.201388 6 C -0.488221 7 H 0.217179 8 H 0.217190 9 H 0.201392 10 C -0.488237 11 H 0.217187 12 H 0.217183 13 H 0.201393 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557405 2 C 0.147531 6 C 0.147539 10 C 0.147525 Electronic spatial extent (au): = 413.8312 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9641 Tot= 0.9641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8908 YY= -22.8917 ZZ= -30.6364 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5822 YY= 2.5812 ZZ= -5.1634 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9070 YYY= -2.3355 ZZZ= 5.4589 XYY= 1.9057 XXY= 2.3371 XXZ= -0.7881 XZZ= 0.0011 YZZ= -0.0010 YYZ= -0.7873 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1060 YYYY= -194.0845 ZZZZ= -76.4085 XXXY= 0.0016 XXXZ= -1.6276 YYYX= -0.0024 YYYZ= -1.9960 ZZZX= 0.0013 ZZZY= -0.0009 XXYY= -64.6980 XXZZ= -50.5114 YYZZ= -50.5138 XXYZ= 1.9996 YYXZ= 1.6250 ZZXY= 0.0002 N-N= 1.859674723319D+02 E-N=-1.583558210001D+03 KE= 5.151298421329D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\06- Mar-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine\\S(CH3)3+ Optimization 6-31G B3LYP\\1,1\S,-0.9546046221,-0.4856 239388,-0.1524993399\C,-0.4415967016,0.2390002734,1.4389130237\H,0.649 9022733,0.2408408196,1.4575936583\H,-0.8061156205,1.2678004021,1.45933 99234\H,-0.8477738485,-0.3382242402,2.2713586738\C,-0.4390405783,-2.22 55256253,0.0139746799\H,-0.8028589829,-2.757339568,-0.8672347267\H,0.6 524829949,-2.2409868528,0.0215581468\H,-0.8443799136,-2.6593184732,0.9 297360454\C,-2.7661680143,-0.5856372839,0.0175454968\H,-3.14786994,0.4 370655521,0.0278719284\H,-3.1464267108,-1.1054264874,-0.8638997702\H,- 3.0364795356,-1.1150464576,0.9328418402\\Version=ES64L-G09RevD.01\Stat e=1-A\HF=-517.6832746\RMSD=3.420e-09\RMSF=6.999e-05\Dipole=-0.1258123, -0.1792079,0.3097282\Quadrupole=1.2859686,0.6341798,-1.9201484,-0.9026 373,1.5593775,2.2214496\PG=C01 [X(C3H9S1)]\\@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 6 minutes 34.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 10:18:07 2015.