Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86618/Gau-21955.inp" -scrdir="/home/scan-user-1/run/86618/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21956. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6364050.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- S(CH3)3 Optimization -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S -0.31022 0.62044 0. C 0.28312 1.45953 1.45336 H -0.07353 2.46834 1.45336 H -0.07355 0.95513 2.32702 H 1.35312 1.45952 1.45336 C 0.28047 1.46141 -1.45336 H -0.07597 0.95684 -2.32701 H -0.07802 2.46957 -1.45253 H 1.35046 1.46334 -1.45419 C 0.28575 -1.05683 -0.00163 H -0.06918 -1.5623 0.87211 H -0.07107 -1.56128 -0.87519 H 1.35575 -1.05515 -0.00278 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) 109.4713 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) 59.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.9835 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.0165 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.9835 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.9835 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.9835 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.0165 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9899 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9899 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0101 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9899 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0101 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9899 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 -0.310219 0.620438 0.000000 2 6 0 0.283125 1.459530 1.453364 3 1 0 -0.073530 2.468340 1.453364 4 1 0 -0.073548 0.955131 2.327015 5 1 0 1.353125 1.459517 1.453364 6 6 0 0.280466 1.461407 -1.453362 7 1 0 -0.075969 0.956841 -2.327014 8 1 0 -0.078022 2.469567 -1.452529 9 1 0 1.350464 1.463340 -1.454195 10 6 0 0.285749 -1.056827 -0.001628 11 1 0 -0.069180 -1.562302 0.872111 12 1 0 -0.071068 -1.561277 -0.875191 13 1 0 1.355748 -1.055146 -0.002783 --------------------------------------------------------------------- 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 2.906728 3.096496 3.830522 3.098332 7 H 2.362844 3.830522 4.071350 4.654030 4.072622 8 H 2.362844 3.097550 2.905897 4.071669 3.393021 9 H 2.362844 3.097277 3.389938 4.072301 2.907563 10 C 1.780000 2.906727 3.830521 3.098330 3.096495 11 H 2.362844 3.097329 4.072340 2.907617 3.390015 12 H 2.362844 3.830522 4.654029 4.072645 4.071326 13 H 2.362844 3.097496 4.071628 3.392943 2.905840 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 3.097276 3.830522 3.097549 0.000000 11 H 3.830522 4.071919 4.654030 4.072051 1.070000 12 H 3.097495 2.906670 4.071986 3.391800 1.070000 13 H 3.097329 3.391158 4.071984 2.906784 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663192030 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 off. 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.671467006 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67245 -0.67245 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15018 -0.14215 -0.10110 -0.05649 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00357 Alpha virt. eigenvalues -- -0.00345 0.01681 0.16888 0.17856 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23150 0.23153 0.37757 0.40822 Alpha virt. eigenvalues -- 0.40822 0.42744 0.48396 0.48407 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60120 0.60130 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72732 0.74413 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 1.86616 1.86867 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 2.67894 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959782 0.261884 -0.028442 -0.028472 -0.038587 0.261889 2 C 0.261884 5.142916 0.386593 0.386622 0.376296 -0.028369 3 H -0.028442 0.386593 0.450698 -0.013466 -0.020640 -0.000483 4 H -0.028472 0.386622 -0.013466 0.450674 -0.020672 0.001972 5 H -0.038587 0.376296 -0.020640 -0.020672 0.504021 -0.003570 6 C 0.261889 -0.028369 -0.000483 0.001972 -0.003570 5.142908 7 H -0.028457 0.001972 0.000019 -0.000041 -0.000046 0.386606 8 H -0.028455 -0.000479 0.001401 0.000019 -0.000381 0.386609 9 H -0.038591 -0.003576 -0.000383 -0.000046 0.003420 0.376297 10 C 0.261871 -0.028360 0.001972 -0.000472 -0.003586 -0.028362 11 H -0.028459 -0.000476 0.000019 0.001396 -0.000383 0.001972 12 H -0.028456 0.001972 -0.000041 0.000019 -0.000046 -0.000479 13 H -0.038583 -0.003580 -0.000046 -0.000382 0.003431 -0.003578 7 8 9 10 11 12 1 S -0.028457 -0.028455 -0.038591 0.261871 -0.028459 -0.028456 2 C 0.001972 -0.000479 -0.003576 -0.028360 -0.000476 0.001972 3 H 0.000019 0.001401 -0.000383 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000472 0.001396 0.000019 5 H -0.000046 -0.000381 0.003420 -0.003586 -0.000383 -0.000046 6 C 0.386606 0.386609 0.376297 -0.028362 0.001972 -0.000479 7 H 0.450693 -0.013466 -0.020655 -0.000478 0.000019 0.001398 8 H -0.013466 0.450683 -0.020658 0.001972 -0.000041 0.000019 9 H -0.020655 -0.020658 0.504028 -0.003577 -0.000046 -0.000382 10 C -0.000478 0.001972 -0.003577 5.142948 0.386606 0.386606 11 H 0.000019 -0.000041 -0.000046 0.386606 0.450681 -0.013464 12 H 0.001398 0.000019 -0.000382 0.386606 -0.013464 0.450677 13 H -0.000382 -0.000046 0.003425 0.376296 -0.020655 -0.020657 13 1 S -0.038583 2 C -0.003580 3 H -0.000046 4 H -0.000382 5 H 0.003431 6 C -0.003578 7 H -0.000382 8 H -0.000046 9 H 0.003425 10 C 0.376296 11 H -0.020655 12 H -0.020657 13 H 0.504016 Mulliken charges: 1 1 S 0.541076 2 C -0.493414 3 H 0.222798 4 H 0.222850 5 H 0.200745 6 C -0.493412 7 H 0.222818 8 H 0.222825 9 H 0.200745 10 C -0.493436 11 H 0.222832 12 H 0.222834 13 H 0.200741 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541076 2 C 0.152979 6 C 0.152975 10 C 0.152970 Electronic spatial extent (au): = 473.5246 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4578 Y= 2.9848 Z= -0.0027 Tot= 3.3217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1388 YY= -20.0099 ZZ= -21.8655 XY= 0.8910 XZ= 0.0079 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8007 YY= 4.3281 ZZ= 2.4726 XY= 0.8910 XZ= 0.0079 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6682 YYY= -43.6183 ZZZ= 0.0340 XYY= -2.3509 XXY= -19.3331 XXZ= 0.0081 XZZ= -2.9117 YZZ= -9.5496 YYZ= -0.0018 XYZ= 0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.1400 YYYY= -254.5761 ZZZZ= -194.6728 XXXY= -1.5300 XXXZ= -0.0726 YYYX= -7.6900 YYYZ= 0.0004 ZZZX= -0.0458 ZZZY= 0.0158 XXYY= -61.3557 XXZZ= -49.3584 YYZZ= -68.3152 XXYZ= 0.0062 YYXZ= -0.0038 ZZXY= 0.9274 N-N= 1.881663192030D+02 E-N=-1.588157456253D+03 KE= 5.154978998226D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.057557373 -0.000067676 0.000045667 2 6 0.019311930 -0.002649438 -0.004604130 3 1 -0.008558953 0.013279969 -0.003276092 4 1 -0.008556479 -0.009501398 0.009838483 5 1 0.016969437 0.001786410 0.002996837 6 6 0.019325182 -0.002631682 0.004580584 7 1 -0.008546150 -0.009509008 -0.009840649 8 1 -0.008581229 0.013260344 0.003294689 9 1 0.016964006 0.001809937 -0.003016525 10 6 0.019346726 0.005288138 -0.000013400 11 1 -0.008531635 -0.003822386 0.013157312 12 1 -0.008561115 -0.003804999 -0.013142728 13 1 0.016975653 -0.003438211 -0.000020049 ------------------------------------------------------------------- Cartesian Forces: Max 0.057557373 RMS 0.013378332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975590 RMS 0.008531307 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=-1.91333490D-02 EMin= 6.34863047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04503466 RMS(Int)= 0.00473159 Iteration 2 RMS(Cart)= 0.00761846 RMS(Int)= 0.00260431 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00260426 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260426 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 3.40354 R2 3.36371 0.01182 0.00000 0.03983 0.03983 3.40355 R3 3.36371 0.01187 0.00000 0.03999 0.03999 3.40370 R4 2.02201 0.01537 0.00000 0.03927 0.03927 2.06128 R5 2.02201 0.01536 0.00000 0.03925 0.03925 2.06125 R6 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R8 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R9 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R10 2.02201 0.01538 0.00000 0.03930 0.03930 2.06131 R11 2.02201 0.01538 0.00000 0.03930 0.03930 2.06130 R12 2.02201 0.01696 0.00000 0.04332 0.04332 2.06533 A1 1.91063 -0.00366 0.00000 -0.07274 -0.08217 1.82846 A2 1.91063 -0.00359 0.00000 -0.07238 -0.08184 1.82880 A3 1.91063 -0.00359 0.00000 -0.07237 -0.08183 1.82880 A4 1.91063 -0.00709 0.00000 -0.04343 -0.04405 1.86659 A5 1.91063 -0.00714 0.00000 -0.04364 -0.04426 1.86638 A6 1.91063 0.00832 0.00000 0.05404 0.05440 1.96504 A7 1.91063 0.00337 0.00000 0.00363 0.00172 1.91235 A8 1.91063 0.00125 0.00000 0.01454 0.01491 1.92555 A9 1.91063 0.00129 0.00000 0.01486 0.01523 1.92587 A10 1.91063 -0.00713 0.00000 -0.04361 -0.04423 1.86640 A11 1.91063 -0.00710 0.00000 -0.04346 -0.04408 1.86655 A12 1.91063 0.00832 0.00000 0.05406 0.05442 1.96506 A13 1.91063 0.00338 0.00000 0.00363 0.00172 1.91235 A14 1.91063 0.00129 0.00000 0.01481 0.01519 1.92582 A15 1.91063 0.00125 0.00000 0.01458 0.01495 1.92559 A16 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A17 1.91063 -0.00712 0.00000 -0.04356 -0.04418 1.86645 A18 1.91063 0.00830 0.00000 0.05398 0.05435 1.96498 A19 1.91063 0.00337 0.00000 0.00355 0.00164 1.91227 A20 1.91063 0.00128 0.00000 0.01478 0.01516 1.92579 A21 1.91063 0.00128 0.00000 0.01479 0.01516 1.92580 D1 1.04526 0.00672 0.00000 0.11374 0.11106 1.15632 D2 3.13965 0.00214 0.00000 0.06486 0.06413 -3.07940 D3 -1.04914 0.00444 0.00000 0.08943 0.08773 -0.96141 D4 3.13965 -0.00212 0.00000 -0.06376 -0.06303 3.07662 D5 -1.04914 -0.00670 0.00000 -0.11264 -0.10996 -1.15910 D6 1.04526 -0.00440 0.00000 -0.08807 -0.08637 0.95889 D7 3.14130 -0.00214 0.00000 -0.06470 -0.06397 3.07733 D8 -1.04749 -0.00672 0.00000 -0.11358 -0.11091 -1.15839 D9 1.04691 -0.00444 0.00000 -0.08924 -0.08754 0.95937 D10 1.04691 0.00670 0.00000 0.11280 0.11012 1.15703 D11 3.14130 0.00212 0.00000 0.06392 0.06319 -3.07869 D12 -1.04749 0.00440 0.00000 0.08826 0.08656 -0.96093 D13 1.04702 0.00674 0.00000 0.11335 0.11069 1.15771 D14 3.14142 0.00214 0.00000 0.06436 0.06365 -3.07812 D15 -1.04737 0.00444 0.00000 0.08886 0.08716 -0.96021 D16 3.14142 -0.00214 0.00000 -0.06437 -0.06365 3.07777 D17 -1.04737 -0.00674 0.00000 -0.11336 -0.11069 -1.15807 D18 1.04702 -0.00444 0.00000 -0.08887 -0.08717 0.95985 Item Value Threshold Converged? Maximum Force 0.016976 0.000450 NO RMS Force 0.008531 0.000300 NO Maximum Displacement 0.234596 0.001800 NO RMS Displacement 0.050459 0.001200 NO Predicted change in Energy=-1.092954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.434362 0.620179 0.000112 2 6 0 0.293555 1.444257 1.426614 3 1 0 -0.074899 2.470917 1.422983 4 1 0 -0.074014 0.927303 2.313984 5 1 0 1.386244 1.432979 1.405595 6 6 0 0.290978 1.446123 -1.426627 7 1 0 -0.076494 0.929001 -2.313943 8 1 0 -0.079178 2.472165 -1.422166 9 1 0 1.383702 1.436609 -1.406586 10 6 0 0.295922 -1.026292 -0.001620 11 1 0 -0.070478 -1.537447 0.889620 12 1 0 -0.072388 -1.536396 -0.892674 13 1 0 1.388551 -1.000840 -0.002773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801076 0.000000 3 H 2.361993 1.090781 0.000000 4 H 2.361817 1.090768 1.782310 0.000000 5 H 2.439392 1.092949 1.792360 1.792549 0.000000 6 C 1.801079 2.853243 3.050303 3.794017 3.036653 7 H 2.361840 3.793967 4.042539 4.627928 4.028469 8 H 2.361966 3.051405 2.845153 4.042950 3.350164 9 H 2.439409 3.035704 3.347204 4.028272 2.812185 10 C 1.801162 2.853677 3.794401 3.052116 3.035963 11 H 2.361988 3.051466 4.043697 2.846721 3.348388 12 H 2.361971 3.794378 4.628265 4.043819 4.028255 13 H 2.439410 3.036554 4.028345 3.350253 2.811936 6 7 8 9 10 6 C 0.000000 7 H 1.090770 0.000000 8 H 1.090778 1.782309 0.000000 9 H 1.092949 1.792522 1.792382 0.000000 10 C 2.853682 3.051016 3.794450 3.036952 0.000000 11 H 3.794383 4.043046 4.628328 4.028922 1.090797 12 H 3.051649 2.845735 4.043386 3.350084 1.090796 13 H 3.036389 3.348456 4.028730 2.812806 1.092926 11 12 13 11 H 0.000000 12 H 1.782295 0.000000 13 H 1.792506 1.792508 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9966102 5.9946838 3.6454123 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9325881280 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 off. 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= -0.075033 -0.000171 0.000067 Rot= 1.000000 -0.000002 0.000002 0.000014 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.682324520 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.010188955 -0.000018663 0.000005209 2 6 0.005647326 0.002615656 0.004562765 3 1 -0.000838520 0.000575398 0.000750055 4 1 -0.000801382 0.000352717 0.000871822 5 1 -0.000600847 -0.001063188 -0.001782844 6 6 0.005643351 0.002620629 -0.004567028 7 1 -0.000808055 0.000353508 -0.000869763 8 1 -0.000835114 0.000576353 -0.000747564 9 1 -0.000599188 -0.001065771 0.001780463 10 6 0.005637501 -0.005192204 -0.000006386 11 1 -0.000806709 -0.000935762 0.000122382 12 1 -0.000806899 -0.000936250 -0.000121893 13 1 -0.000642509 0.002117579 0.000002782 ------------------------------------------------------------------- Cartesian Forces: Max 0.010188955 RMS 0.002797633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005998206 RMS 0.001876313 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= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3580D+00 Trust test= 9.93D-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 0.04170 0.07224 Eigenvalues --- 0.07224 0.07225 0.07906 0.07906 0.07972 Eigenvalues --- 0.14275 0.14280 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17988 0.25670 0.27758 0.27758 0.37023 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38504 RFO step: Lambda=-1.08790882D-03 EMin= 6.34863045D-03 Quartic linear search produced a step of 0.10817. Iteration 1 RMS(Cart)= 0.02905433 RMS(Int)= 0.00088179 Iteration 2 RMS(Cart)= 0.00111956 RMS(Int)= 0.00055478 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00055478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40354 0.00600 0.00431 0.02120 0.02551 3.42905 R2 3.40355 0.00600 0.00431 0.02120 0.02551 3.42905 R3 3.40370 0.00589 0.00433 0.02077 0.02510 3.42880 R4 2.06128 0.00082 0.00425 0.00006 0.00431 2.06559 R5 2.06125 0.00081 0.00425 0.00004 0.00428 2.06553 R6 2.06537 -0.00056 0.00469 -0.00424 0.00045 2.06582 R7 2.06126 0.00081 0.00425 0.00004 0.00428 2.06554 R8 2.06127 0.00082 0.00425 0.00007 0.00431 2.06559 R9 2.06537 -0.00056 0.00469 -0.00425 0.00044 2.06582 R10 2.06131 0.00081 0.00425 0.00003 0.00428 2.06558 R11 2.06130 0.00081 0.00425 0.00003 0.00428 2.06558 R12 2.06533 -0.00059 0.00469 -0.00435 0.00033 2.06566 A1 1.82846 -0.00100 -0.00889 -0.01704 -0.02798 1.80048 A2 1.82880 -0.00114 -0.00885 -0.01817 -0.02905 1.79974 A3 1.82880 -0.00114 -0.00885 -0.01814 -0.02903 1.79977 A4 1.86659 0.00086 -0.00476 0.00895 0.00412 1.87070 A5 1.86638 0.00087 -0.00479 0.00889 0.00403 1.87041 A6 1.96504 -0.00319 0.00588 -0.02548 -0.01955 1.94549 A7 1.91235 -0.00085 0.00019 -0.00601 -0.00603 1.90632 A8 1.92555 0.00116 0.00161 0.00715 0.00881 1.93436 A9 1.92587 0.00112 0.00165 0.00664 0.00834 1.93420 A10 1.86640 0.00087 -0.00478 0.00886 0.00401 1.87041 A11 1.86655 0.00087 -0.00477 0.00896 0.00413 1.87068 A12 1.96506 -0.00319 0.00589 -0.02546 -0.01953 1.94553 A13 1.91235 -0.00085 0.00019 -0.00601 -0.00603 1.90632 A14 1.92582 0.00113 0.00164 0.00666 0.00835 1.93417 A15 1.92559 0.00116 0.00162 0.00712 0.00879 1.93437 A16 1.86647 0.00089 -0.00478 0.00910 0.00425 1.87072 A17 1.86645 0.00089 -0.00478 0.00911 0.00427 1.87072 A18 1.96498 -0.00327 0.00588 -0.02605 -0.02012 1.94486 A19 1.91227 -0.00085 0.00018 -0.00588 -0.00591 1.90636 A20 1.92579 0.00116 0.00164 0.00693 0.00862 1.93441 A21 1.92580 0.00116 0.00164 0.00694 0.00863 1.93442 D1 1.15632 0.00110 0.01201 0.01578 0.02728 1.18360 D2 -3.07940 0.00098 0.00694 0.01773 0.02438 -3.05501 D3 -0.96141 0.00102 0.00949 0.01642 0.02551 -0.93590 D4 3.07662 -0.00097 -0.00682 -0.01746 -0.02399 3.05263 D5 -1.15910 -0.00108 -0.01189 -0.01550 -0.02689 -1.18599 D6 0.95889 -0.00105 -0.00934 -0.01681 -0.02576 0.93313 D7 3.07733 -0.00098 -0.00692 -0.01721 -0.02384 3.05349 D8 -1.15839 -0.00110 -0.01200 -0.01526 -0.02675 -1.18515 D9 0.95937 -0.00102 -0.00947 -0.01592 -0.02499 0.93438 D10 1.15703 0.00109 0.01191 0.01604 0.02745 1.18448 D11 -3.07869 0.00097 0.00684 0.01799 0.02454 -3.05415 D12 -0.96093 0.00105 0.00936 0.01734 0.02630 -0.93462 D13 1.15771 0.00103 0.01197 0.01511 0.02657 1.18428 D14 -3.07812 0.00094 0.00688 0.01741 0.02400 -3.05413 D15 -0.96021 0.00098 0.00943 0.01627 0.02529 -0.93492 D16 3.07777 -0.00094 -0.00689 -0.01733 -0.02392 3.05384 D17 -1.15807 -0.00103 -0.01197 -0.01504 -0.02649 -1.18456 D18 0.95985 -0.00098 -0.00943 -0.01617 -0.02520 0.93465 Item Value Threshold Converged? Maximum Force 0.005998 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.105188 0.001800 NO RMS Displacement 0.029659 0.001200 NO Predicted change in Energy=-6.773834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.482471 0.620483 0.000126 2 6 0 0.291362 1.440935 1.421648 3 1 0 -0.063823 2.474642 1.430596 4 1 0 -0.063210 0.930754 2.320935 5 1 0 1.382176 1.405219 1.359171 6 6 0 0.288861 1.442761 -1.421704 7 1 0 -0.066062 0.932723 -2.320935 8 1 0 -0.067596 2.476036 -1.429605 9 1 0 1.379784 1.408320 -1.360459 10 6 0 0.293832 -1.019504 -0.001581 11 1 0 -0.059166 -1.544826 0.889604 12 1 0 -0.060951 -1.543806 -0.892656 13 1 0 1.384403 -0.945177 -0.002622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814575 0.000000 3 H 2.378952 1.093063 0.000000 4 H 2.378697 1.093034 1.782216 0.000000 5 H 2.437154 1.093185 1.799911 1.799791 0.000000 6 C 1.814578 2.843353 3.053650 3.793870 2.988312 7 H 2.378700 3.793806 4.056045 4.641871 3.982942 8 H 2.378934 3.054493 2.860203 4.056410 3.320506 9 H 2.437185 2.987615 3.318287 3.982833 2.719633 10 C 1.814444 2.842419 3.793165 3.053697 2.985870 11 H 2.378849 3.052983 4.055714 2.859584 3.316734 12 H 2.378841 3.793258 4.641705 4.055936 3.981217 13 H 2.436497 2.986104 3.980783 3.318677 2.716403 6 7 8 9 10 6 C 0.000000 7 H 1.093036 0.000000 8 H 1.093061 1.782214 0.000000 9 H 1.093183 1.799772 1.799918 0.000000 10 C 2.842450 3.052887 3.793241 2.986666 0.000000 11 H 3.793275 4.055349 4.641780 3.981762 1.093060 12 H 3.053169 2.858881 4.055550 3.318073 1.093059 13 H 2.986009 3.317369 3.981115 2.717111 1.093102 11 12 13 11 H 0.000000 12 H 1.782261 0.000000 13 H 1.799871 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9428153 5.9388374 3.6734828 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3274772850 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 off. 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= -0.033162 0.000227 0.000017 Rot= 1.000000 0.000004 0.000006 0.000018 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683158637 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001567953 -0.000023093 0.000000189 2 6 0.001206812 0.001906058 0.003241171 3 1 0.000224377 -0.000782599 0.000113288 4 1 0.000221206 0.000469081 -0.000625570 5 1 -0.001107402 -0.000504513 -0.000886898 6 6 0.001202130 0.001904497 -0.003242203 7 1 0.000218073 0.000470894 0.000626208 8 1 0.000228115 -0.000780470 -0.000112506 9 1 -0.001102489 -0.000510190 0.000887730 10 6 0.001140037 -0.003707810 -0.000002272 11 1 0.000228772 0.000294281 -0.000732344 12 1 0.000231194 0.000293271 0.000732119 13 1 -0.001122871 0.000970593 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707810 RMS 0.001234560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002160834 RMS 0.000804752 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= -8.34D-04 DEPred=-6.77D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0330D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04265 0.07335 Eigenvalues --- 0.07335 0.07339 0.07894 0.07894 0.08129 Eigenvalues --- 0.13711 0.13719 0.14639 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16758 0.23652 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37274 0.40319 RFO step: Lambda=-9.43586975D-05 EMin= 6.34849315D-03 Quartic linear search produced a step of 0.32721. Iteration 1 RMS(Cart)= 0.01118375 RMS(Int)= 0.00014955 Iteration 2 RMS(Cart)= 0.00011669 RMS(Int)= 0.00010226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42905 0.00216 0.00835 0.00409 0.01244 3.44149 R2 3.42905 0.00216 0.00835 0.00408 0.01243 3.44148 R3 3.42880 0.00216 0.00821 0.00421 0.01242 3.44122 R4 2.06559 -0.00081 0.00141 -0.00295 -0.00154 2.06405 R5 2.06553 -0.00080 0.00140 -0.00291 -0.00151 2.06402 R6 2.06582 -0.00104 0.00015 -0.00259 -0.00245 2.06337 R7 2.06554 -0.00080 0.00140 -0.00292 -0.00151 2.06402 R8 2.06559 -0.00081 0.00141 -0.00294 -0.00153 2.06405 R9 2.06582 -0.00104 0.00014 -0.00258 -0.00244 2.06338 R10 2.06558 -0.00081 0.00140 -0.00295 -0.00155 2.06403 R11 2.06558 -0.00081 0.00140 -0.00295 -0.00155 2.06403 R12 2.06566 -0.00105 0.00011 -0.00258 -0.00247 2.06319 A1 1.80048 -0.00015 -0.00916 0.00222 -0.00732 1.79316 A2 1.79974 -0.00010 -0.00951 0.00298 -0.00690 1.79284 A3 1.79977 -0.00011 -0.00950 0.00293 -0.00695 1.79282 A4 1.87070 0.00039 0.00135 0.00119 0.00253 1.87324 A5 1.87041 0.00036 0.00132 0.00098 0.00230 1.87270 A6 1.94549 -0.00173 -0.00640 -0.00786 -0.01426 1.93122 A7 1.90632 -0.00007 -0.00197 0.00282 0.00083 1.90716 A8 1.93436 0.00053 0.00288 0.00142 0.00430 1.93866 A9 1.93420 0.00053 0.00273 0.00157 0.00430 1.93850 A10 1.87041 0.00036 0.00131 0.00098 0.00228 1.87269 A11 1.87068 0.00039 0.00135 0.00119 0.00254 1.87322 A12 1.94553 -0.00173 -0.00639 -0.00788 -0.01428 1.93125 A13 1.90632 -0.00007 -0.00197 0.00282 0.00084 1.90716 A14 1.93417 0.00053 0.00273 0.00158 0.00431 1.93848 A15 1.93437 0.00053 0.00288 0.00143 0.00430 1.93868 A16 1.87072 0.00039 0.00139 0.00120 0.00258 1.87331 A17 1.87072 0.00039 0.00140 0.00119 0.00258 1.87330 A18 1.94486 -0.00168 -0.00658 -0.00734 -0.01392 1.93093 A19 1.90636 -0.00009 -0.00193 0.00270 0.00076 1.90712 A20 1.93441 0.00049 0.00282 0.00120 0.00402 1.93842 A21 1.93442 0.00049 0.00282 0.00118 0.00400 1.93843 D1 1.18360 -0.00004 0.00893 -0.00268 0.00617 1.18977 D2 -3.05501 0.00025 0.00798 0.00169 0.00960 -3.04542 D3 -0.93590 0.00010 0.00835 -0.00046 0.00781 -0.92809 D4 3.05263 -0.00023 -0.00785 0.00211 -0.00567 3.04696 D5 -1.18599 0.00006 -0.00880 0.00648 -0.00224 -1.18823 D6 0.93313 -0.00009 -0.00843 0.00433 -0.00403 0.92910 D7 3.05349 -0.00025 -0.00780 -0.00118 -0.00890 3.04458 D8 -1.18515 0.00004 -0.00875 0.00320 -0.00548 -1.19062 D9 0.93438 -0.00010 -0.00818 0.00098 -0.00712 0.92727 D10 1.18448 -0.00006 0.00898 -0.00600 0.00290 1.18738 D11 -3.05415 0.00023 0.00803 -0.00163 0.00633 -3.04782 D12 -0.93462 0.00009 0.00861 -0.00384 0.00469 -0.92994 D13 1.18428 -0.00004 0.00869 -0.00432 0.00430 1.18857 D14 -3.05413 0.00026 0.00785 0.00003 0.00781 -3.04632 D15 -0.93492 0.00011 0.00828 -0.00215 0.00604 -0.92887 D16 3.05384 -0.00026 -0.00783 -0.00007 -0.00782 3.04602 D17 -1.18456 0.00004 -0.00867 0.00428 -0.00431 -1.18887 D18 0.93465 -0.00011 -0.00825 0.00209 -0.00607 0.92857 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.037335 0.001800 NO RMS Displacement 0.011212 0.001200 NO Predicted change in Energy=-1.037176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.496240 0.620615 0.000122 2 6 0 0.290329 1.441808 1.422643 3 1 0 -0.059971 2.476280 1.435653 4 1 0 -0.056601 0.932357 2.324347 5 1 0 1.378166 1.396619 1.340214 6 6 0 0.287931 1.443544 -1.422716 7 1 0 -0.059855 0.934634 -2.324399 8 1 0 -0.063081 2.477789 -1.434371 9 1 0 1.375910 1.398994 -1.341781 10 6 0 0.292090 -1.020917 -0.001567 11 1 0 -0.054741 -1.549373 0.889180 12 1 0 -0.056497 -1.548372 -0.892222 13 1 0 1.379699 -0.925420 -0.002585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821157 0.000000 3 H 2.386330 1.092251 0.000000 4 H 2.385893 1.092233 1.781429 0.000000 5 H 2.431342 1.091891 1.800837 1.800726 0.000000 6 C 1.821154 2.845360 3.059061 3.797433 2.970622 7 H 2.385883 3.797390 4.063824 4.648748 3.963675 8 H 2.386313 3.059523 2.870026 4.064033 3.308239 9 H 2.431362 2.970245 3.307029 3.963626 2.681997 10 C 1.821015 2.844889 3.797359 3.057244 2.970592 11 H 2.386251 3.057911 4.062578 2.866826 3.306890 12 H 2.386243 3.797376 4.649391 4.062060 3.964215 13 H 2.430922 2.970147 3.963930 3.305890 2.682346 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.092250 1.781428 0.000000 9 H 1.091894 1.800719 1.800852 0.000000 10 C 2.844864 3.056729 3.797370 2.970995 0.000000 11 H 3.797346 4.061700 4.649408 3.964444 1.092240 12 H 3.058040 2.866437 4.062504 3.307697 1.092239 13 H 2.969969 3.304987 3.964021 2.682604 1.091794 11 12 13 11 H 0.000000 12 H 1.781403 0.000000 13 H 1.800605 1.800606 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9148284 5.9128012 3.6714056 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0214246275 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.28D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.010041 0.000148 0.000007 Rot= 1.000000 0.000005 0.000008 0.000064 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683272928 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000288972 -0.000005424 -0.000000821 2 6 0.000101250 0.000544653 0.000968894 3 1 0.000150151 -0.000365625 -0.000166934 4 1 0.000158075 0.000043912 -0.000390947 5 1 -0.000297822 -0.000035595 -0.000081317 6 6 0.000100236 0.000544075 -0.000969370 7 1 0.000157239 0.000045318 0.000390723 8 1 0.000153747 -0.000364791 0.000166375 9 1 -0.000297471 -0.000037850 0.000081583 10 6 0.000078765 -0.001095960 0.000001872 11 1 0.000133676 0.000330269 -0.000226338 12 1 0.000134182 0.000330733 0.000225936 13 1 -0.000283056 0.000066285 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095960 RMS 0.000363185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395745 RMS 0.000195769 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= -1.14D-04 DEPred=-1.04D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 8.4853D-01 1.3744D-01 Trust test= 1.10D+00 RLast= 4.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00634 0.00635 0.00635 0.04325 0.07427 Eigenvalues --- 0.07427 0.07428 0.07882 0.07884 0.07974 Eigenvalues --- 0.13464 0.13585 0.13605 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17706 0.22767 0.27758 0.27758 0.37108 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.06893854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13982 -0.13982 Iteration 1 RMS(Cart)= 0.00117622 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44149 0.00039 0.00174 0.00059 0.00233 3.44382 R2 3.44148 0.00039 0.00174 0.00060 0.00233 3.44382 R3 3.44122 0.00037 0.00174 0.00053 0.00227 3.44349 R4 2.06405 -0.00040 -0.00021 -0.00090 -0.00112 2.06294 R5 2.06402 -0.00039 -0.00021 -0.00089 -0.00111 2.06291 R6 2.06337 -0.00029 -0.00034 -0.00053 -0.00088 2.06250 R7 2.06402 -0.00039 -0.00021 -0.00090 -0.00111 2.06292 R8 2.06405 -0.00040 -0.00021 -0.00090 -0.00112 2.06294 R9 2.06338 -0.00029 -0.00034 -0.00054 -0.00088 2.06250 R10 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06294 R11 2.06403 -0.00039 -0.00022 -0.00088 -0.00110 2.06294 R12 2.06319 -0.00027 -0.00035 -0.00047 -0.00081 2.06238 A1 1.79316 0.00001 -0.00102 0.00068 -0.00035 1.79281 A2 1.79284 0.00004 -0.00097 0.00085 -0.00012 1.79272 A3 1.79282 0.00004 -0.00097 0.00085 -0.00013 1.79269 A4 1.87324 -0.00012 0.00035 -0.00106 -0.00071 1.87253 A5 1.87270 -0.00009 0.00032 -0.00078 -0.00046 1.87225 A6 1.93122 -0.00015 -0.00199 0.00008 -0.00192 1.92930 A7 1.90716 0.00020 0.00012 0.00183 0.00194 1.90910 A8 1.93866 0.00008 0.00060 -0.00009 0.00051 1.93917 A9 1.93850 0.00008 0.00060 -0.00001 0.00059 1.93909 A10 1.87269 -0.00009 0.00032 -0.00077 -0.00046 1.87224 A11 1.87322 -0.00012 0.00036 -0.00105 -0.00069 1.87253 A12 1.93125 -0.00015 -0.00200 0.00007 -0.00193 1.92932 A13 1.90716 0.00020 0.00012 0.00182 0.00194 1.90909 A14 1.93848 0.00008 0.00060 -0.00001 0.00060 1.93908 A15 1.93868 0.00008 0.00060 -0.00010 0.00050 1.93918 A16 1.87331 -0.00013 0.00036 -0.00108 -0.00072 1.87258 A17 1.87330 -0.00013 0.00036 -0.00110 -0.00074 1.87256 A18 1.93093 -0.00012 -0.00195 0.00030 -0.00165 1.92929 A19 1.90712 0.00021 0.00011 0.00184 0.00195 1.90907 A20 1.93842 0.00008 0.00056 0.00000 0.00056 1.93898 A21 1.93843 0.00008 0.00056 -0.00001 0.00055 1.93898 D1 1.18977 -0.00008 0.00086 -0.00023 0.00063 1.19041 D2 -3.04542 0.00004 0.00134 0.00096 0.00230 -3.04312 D3 -0.92809 -0.00001 0.00109 0.00051 0.00160 -0.92649 D4 3.04696 -0.00003 -0.00079 0.00115 0.00036 3.04732 D5 -1.18823 0.00009 -0.00031 0.00233 0.00202 -1.18621 D6 0.92910 0.00004 -0.00056 0.00188 0.00132 0.93042 D7 3.04458 -0.00004 -0.00125 -0.00063 -0.00187 3.04271 D8 -1.19062 0.00009 -0.00077 0.00056 -0.00020 -1.19082 D9 0.92727 0.00002 -0.00100 -0.00018 -0.00117 0.92609 D10 1.18738 -0.00009 0.00041 -0.00201 -0.00160 1.18578 D11 -3.04782 0.00003 0.00088 -0.00081 0.00007 -3.04775 D12 -0.92994 -0.00004 0.00066 -0.00155 -0.00090 -0.93083 D13 1.18857 -0.00007 0.00060 -0.00112 -0.00052 1.18806 D14 -3.04632 0.00004 0.00109 -0.00008 0.00101 -3.04531 D15 -0.92887 -0.00002 0.00085 -0.00061 0.00024 -0.92864 D16 3.04602 -0.00004 -0.00109 0.00013 -0.00096 3.04506 D17 -1.18887 0.00007 -0.00060 0.00116 0.00056 -1.18831 D18 0.92857 0.00002 -0.00085 0.00064 -0.00021 0.92836 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000196 0.000300 YES Maximum Displacement 0.003657 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-4.607888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.497083 0.620644 0.000110 2 6 0 0.290419 1.442350 1.423398 3 1 0 -0.060305 2.476059 1.436044 4 1 0 -0.054817 0.931582 2.324299 5 1 0 1.377585 1.397202 1.338279 6 6 0 0.288073 1.444044 -1.423494 7 1 0 -0.058325 0.934072 -2.324400 8 1 0 -0.063007 2.477650 -1.434583 9 1 0 1.375381 1.399153 -1.340031 10 6 0 0.291732 -1.021986 -0.001546 11 1 0 -0.054783 -1.549231 0.889330 12 1 0 -0.056484 -1.548221 -0.892357 13 1 0 1.378755 -0.924759 -0.002531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822391 0.000000 3 H 2.386471 1.091660 0.000000 4 H 2.386238 1.091647 1.781695 0.000000 5 H 2.430662 1.091427 1.800282 1.800226 0.000000 6 C 1.822390 2.846894 3.059964 3.798176 2.969279 7 H 2.386230 3.798153 4.064317 4.648701 3.961255 8 H 2.386469 3.060198 2.870629 4.064429 3.306272 9 H 2.430674 2.969100 3.305679 3.961238 2.678311 10 C 1.822215 2.846651 3.798278 3.057136 2.970973 11 H 2.386357 3.058422 4.062251 2.865932 3.306765 12 H 2.386337 3.798234 4.649332 4.061563 3.963307 13 H 2.430442 2.970009 3.963074 3.303826 2.681283 6 7 8 9 10 6 C 0.000000 7 H 1.091648 0.000000 8 H 1.091659 1.781692 0.000000 9 H 1.091430 1.800221 1.800293 0.000000 10 C 2.846621 3.056853 3.798274 2.971153 0.000000 11 H 3.798210 4.061388 4.649345 3.963381 1.091660 12 H 3.058509 2.865752 4.062227 3.307214 1.091659 13 H 2.969840 3.303260 3.963059 2.681322 1.091363 11 12 13 11 H 0.000000 12 H 1.781688 0.000000 13 H 1.800115 1.800112 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9095061 5.9084345 3.6686674 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9676094415 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 off. 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= -0.000672 0.000017 -0.000001 Rot= 1.000000 0.000003 0.000004 0.000038 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683278262 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098599 -0.000002843 -0.000000407 2 6 -0.000013703 0.000104668 0.000182422 3 1 0.000024220 -0.000030835 -0.000059091 4 1 0.000027058 -0.000035356 -0.000059300 5 1 0.000010675 0.000006691 0.000009468 6 6 -0.000013185 0.000102938 -0.000183283 7 1 0.000026473 -0.000034581 0.000059142 8 1 0.000026037 -0.000030404 0.000059605 9 1 0.000010735 0.000005730 -0.000009534 10 6 -0.000027394 -0.000205482 0.000000871 11 1 0.000012508 0.000070178 0.000002780 12 1 0.000013133 0.000069950 -0.000002971 13 1 0.000002043 -0.000020654 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205482 RMS 0.000066727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093698 RMS 0.000039272 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= -5.33D-06 DEPred=-4.61D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-03 DXNew= 8.4853D-01 2.6250D-02 Trust test= 1.16D+00 RLast= 8.75D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00628 0.00635 0.00635 0.04371 0.07435 Eigenvalues --- 0.07445 0.07445 0.07496 0.07888 0.07889 Eigenvalues --- 0.12699 0.13579 0.13603 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17908 0.21550 0.27758 0.27758 0.36728 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.08343376D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30883 -0.34662 0.03779 Iteration 1 RMS(Cart)= 0.00066775 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44382 0.00009 0.00025 0.00033 0.00058 3.44440 R2 3.44382 0.00009 0.00025 0.00033 0.00058 3.44440 R3 3.44349 0.00009 0.00023 0.00032 0.00055 3.44404 R4 2.06294 -0.00004 -0.00029 0.00013 -0.00015 2.06278 R5 2.06291 -0.00004 -0.00028 0.00012 -0.00016 2.06275 R6 2.06250 0.00001 -0.00018 0.00016 -0.00002 2.06248 R7 2.06292 -0.00004 -0.00028 0.00012 -0.00017 2.06275 R8 2.06294 -0.00004 -0.00029 0.00013 -0.00015 2.06278 R9 2.06250 0.00001 -0.00018 0.00016 -0.00002 2.06249 R10 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06278 R11 2.06294 -0.00004 -0.00028 0.00012 -0.00016 2.06278 R12 2.06238 0.00001 -0.00016 0.00014 -0.00002 2.06236 A1 1.79281 0.00001 0.00017 0.00007 0.00024 1.79305 A2 1.79272 0.00002 0.00022 0.00015 0.00038 1.79310 A3 1.79269 0.00002 0.00022 0.00015 0.00038 1.79307 A4 1.87253 -0.00006 -0.00031 -0.00009 -0.00041 1.87212 A5 1.87225 -0.00005 -0.00023 -0.00014 -0.00036 1.87188 A6 1.92930 0.00003 -0.00005 0.00007 0.00002 1.92933 A7 1.90910 0.00007 0.00057 0.00018 0.00075 1.90985 A8 1.93917 0.00000 -0.00001 0.00000 -0.00001 1.93916 A9 1.93909 0.00000 0.00002 -0.00003 -0.00001 1.93908 A10 1.87224 -0.00005 -0.00023 -0.00013 -0.00036 1.87188 A11 1.87253 -0.00006 -0.00031 -0.00010 -0.00041 1.87212 A12 1.92932 0.00003 -0.00006 0.00007 0.00002 1.92934 A13 1.90909 0.00007 0.00057 0.00018 0.00075 1.90984 A14 1.93908 0.00000 0.00002 -0.00002 0.00000 1.93908 A15 1.93918 0.00000 -0.00001 -0.00001 -0.00002 1.93916 A16 1.87258 -0.00006 -0.00032 -0.00009 -0.00042 1.87217 A17 1.87256 -0.00006 -0.00033 -0.00009 -0.00041 1.87215 A18 1.92929 0.00004 0.00002 0.00007 0.00009 1.92937 A19 1.90907 0.00007 0.00057 0.00017 0.00074 1.90981 A20 1.93898 0.00000 0.00002 -0.00003 -0.00001 1.93897 A21 1.93898 0.00000 0.00002 -0.00003 -0.00001 1.93897 D1 1.19041 -0.00003 -0.00004 0.00033 0.00030 1.19070 D2 -3.04312 0.00000 0.00035 0.00043 0.00078 -3.04234 D3 -0.92649 -0.00001 0.00020 0.00035 0.00055 -0.92594 D4 3.04732 0.00001 0.00032 0.00056 0.00089 3.04820 D5 -1.18621 0.00003 0.00071 0.00066 0.00137 -1.18484 D6 0.93042 0.00002 0.00056 0.00058 0.00114 0.93156 D7 3.04271 0.00000 -0.00024 -0.00024 -0.00048 3.04223 D8 -1.19082 0.00003 0.00014 -0.00014 0.00000 -1.19082 D9 0.92609 0.00001 -0.00009 -0.00017 -0.00026 0.92583 D10 1.18578 -0.00003 -0.00060 -0.00047 -0.00107 1.18471 D11 -3.04775 0.00000 -0.00022 -0.00037 -0.00059 -3.04834 D12 -0.93083 -0.00002 -0.00045 -0.00040 -0.00085 -0.93169 D13 1.18806 -0.00002 -0.00032 -0.00010 -0.00042 1.18764 D14 -3.04531 0.00000 0.00002 0.00000 0.00002 -3.04529 D15 -0.92864 -0.00001 -0.00016 -0.00005 -0.00020 -0.92884 D16 3.04506 0.00000 0.00000 0.00007 0.00006 3.04512 D17 -1.18831 0.00002 0.00034 0.00017 0.00050 -1.18780 D18 0.92836 0.00001 0.00016 0.00012 0.00028 0.92865 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002103 0.001800 NO RMS Displacement 0.000668 0.001200 YES Predicted change in Energy=-2.993073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.496711 0.620680 0.000101 2 6 0 0.290553 1.442642 1.423766 3 1 0 -0.060927 2.476009 1.436276 4 1 0 -0.054185 0.930989 2.324249 5 1 0 1.377732 1.398315 1.338485 6 6 0 0.288236 1.444306 -1.423881 7 1 0 -0.057881 0.933627 -2.324388 8 1 0 -0.063360 2.477653 -1.434683 9 1 0 1.375555 1.399979 -1.340376 10 6 0 0.291578 -1.022527 -0.001531 11 1 0 -0.055236 -1.549156 0.889492 12 1 0 -0.056852 -1.548135 -0.892527 13 1 0 1.378638 -0.925826 -0.002465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822698 0.000000 3 H 2.386368 1.091578 0.000000 4 H 2.386166 1.091560 1.782029 0.000000 5 H 2.430951 1.091419 1.800202 1.800142 0.000000 6 C 1.822697 2.847648 3.060527 3.798582 2.969812 7 H 2.386160 3.798574 4.064671 4.648640 3.961510 8 H 2.386367 3.060594 2.870961 4.064705 3.306384 9 H 2.430960 2.969770 3.306224 3.961513 2.678862 10 C 1.822507 2.847548 3.798856 3.056964 2.972515 11 H 2.386233 3.058738 4.062138 2.865249 3.307957 12 H 2.386215 3.798770 4.649417 4.061245 3.964469 13 H 2.430765 2.971146 3.964191 3.303687 2.683240 6 7 8 9 10 6 C 0.000000 7 H 1.091560 0.000000 8 H 1.091578 1.782028 0.000000 9 H 1.091422 1.800140 1.800209 0.000000 10 C 2.847517 3.056848 3.798837 2.972549 0.000000 11 H 3.798748 4.061188 4.649414 3.964451 1.091577 12 H 3.058779 2.865200 4.062135 3.308132 1.091577 13 H 2.971014 3.303404 3.964124 2.683167 1.091353 11 12 13 11 H 0.000000 12 H 1.782020 0.000000 13 H 1.800034 1.800030 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076128 5.9071238 3.6669204 Standard basis: 6-31G(d,p) (6D, 7F) 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9446676231 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 off. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000219 0.000029 -0.000001 Rot= 1.000000 0.000002 0.000002 0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18960397. 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) = -517.683278617 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027684 0.000005005 -0.000000511 2 6 0.000007954 0.000002400 0.000005215 3 1 -0.000000253 0.000007995 -0.000007690 4 1 -0.000001299 -0.000010330 0.000003539 5 1 0.000016364 -0.000000693 0.000003996 6 6 0.000008243 0.000001295 -0.000005870 7 1 -0.000001514 -0.000009938 -0.000003531 8 1 0.000000871 0.000008289 0.000007824 9 1 0.000016522 -0.000001218 -0.000004026 10 6 -0.000002183 -0.000001942 0.000000738 11 1 -0.000012532 0.000004603 0.000010992 12 1 -0.000011996 0.000004639 -0.000011005 13 1 0.000007507 -0.000010105 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027684 RMS 0.000008486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015091 RMS 0.000007430 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.55D-07 DEPred=-2.99D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.48D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00604 0.00635 0.00635 0.04209 0.07447 Eigenvalues --- 0.07447 0.07449 0.07550 0.07892 0.07892 Eigenvalues --- 0.12300 0.13585 0.13602 0.15721 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16029 0.21402 0.27758 0.27758 0.37166 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.39946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23420 -0.28343 0.05146 -0.00223 Iteration 1 RMS(Cart)= 0.00019961 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44440 0.00001 0.00005 0.00001 0.00006 3.44446 R2 3.44440 0.00001 0.00005 0.00001 0.00006 3.44446 R3 3.44404 0.00000 0.00005 0.00000 0.00004 3.44408 R4 2.06278 0.00001 0.00002 0.00000 0.00002 2.06280 R5 2.06275 0.00001 0.00001 0.00001 0.00002 2.06277 R6 2.06248 0.00001 0.00003 0.00000 0.00003 2.06252 R7 2.06275 0.00001 0.00001 0.00001 0.00002 2.06277 R8 2.06278 0.00001 0.00002 0.00000 0.00002 2.06280 R9 2.06249 0.00001 0.00003 0.00000 0.00003 2.06252 R10 2.06278 0.00001 0.00001 0.00001 0.00002 2.06280 R11 2.06278 0.00001 0.00001 0.00001 0.00002 2.06280 R12 2.06236 0.00001 0.00003 0.00000 0.00003 2.06239 A1 1.79305 0.00000 0.00006 -0.00002 0.00004 1.79309 A2 1.79310 0.00000 0.00008 -0.00006 0.00002 1.79311 A3 1.79307 0.00000 0.00008 -0.00006 0.00002 1.79309 A4 1.87212 -0.00001 -0.00005 -0.00005 -0.00010 1.87202 A5 1.87188 -0.00001 -0.00006 -0.00002 -0.00008 1.87181 A6 1.92933 0.00001 0.00007 0.00001 0.00008 1.92940 A7 1.90985 0.00001 0.00008 0.00000 0.00008 1.90993 A8 1.93916 0.00000 -0.00002 0.00003 0.00002 1.93917 A9 1.93908 0.00000 -0.00002 0.00002 0.00000 1.93908 A10 1.87188 -0.00001 -0.00006 -0.00002 -0.00007 1.87180 A11 1.87212 -0.00001 -0.00006 -0.00005 -0.00010 1.87202 A12 1.92934 0.00001 0.00007 0.00001 0.00008 1.92941 A13 1.90984 0.00001 0.00008 0.00000 0.00008 1.90993 A14 1.93908 0.00000 -0.00002 0.00002 0.00000 1.93907 A15 1.93916 0.00000 -0.00002 0.00003 0.00001 1.93918 A16 1.87217 -0.00001 -0.00006 -0.00004 -0.00010 1.87207 A17 1.87215 -0.00001 -0.00005 -0.00004 -0.00010 1.87205 A18 1.92937 0.00002 0.00007 0.00003 0.00010 1.92947 A19 1.90981 0.00001 0.00008 0.00000 0.00008 1.90989 A20 1.93897 0.00000 -0.00002 0.00002 0.00000 1.93898 A21 1.93897 0.00000 -0.00002 0.00002 0.00000 1.93897 D1 1.19070 0.00000 0.00005 0.00028 0.00033 1.19103 D2 -3.04234 0.00000 0.00009 0.00024 0.00033 -3.04201 D3 -0.92594 0.00000 0.00007 0.00026 0.00033 -0.92561 D4 3.04820 0.00000 0.00018 0.00019 0.00037 3.04857 D5 -1.18484 0.00000 0.00022 0.00016 0.00037 -1.18447 D6 0.93156 0.00000 0.00019 0.00017 0.00037 0.93193 D7 3.04223 0.00000 -0.00004 -0.00014 -0.00018 3.04205 D8 -1.19082 0.00000 0.00000 -0.00017 -0.00017 -1.19100 D9 0.92583 0.00000 -0.00002 -0.00016 -0.00018 0.92566 D10 1.18471 0.00000 -0.00017 -0.00005 -0.00021 1.18449 D11 -3.04834 0.00000 -0.00013 -0.00008 -0.00021 -3.04855 D12 -0.93169 0.00000 -0.00014 -0.00007 -0.00021 -0.93190 D13 1.18764 0.00000 -0.00006 0.00008 0.00001 1.18765 D14 -3.04529 0.00000 -0.00003 0.00004 0.00001 -3.04528 D15 -0.92884 0.00000 -0.00005 0.00006 0.00001 -0.92883 D16 3.04512 0.00000 0.00005 0.00002 0.00007 3.04519 D17 -1.18780 0.00000 0.00008 -0.00002 0.00006 -1.18774 D18 0.92865 0.00000 0.00006 0.00000 0.00006 0.92871 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-9.475318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8227 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8227 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8225 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7344 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7368 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7353 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2647 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.251 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5422 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4262 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.1055 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.1013 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2506 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2646 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5428 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.1008 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.1059 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2674 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2661 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5448 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4241 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0949 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0946 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.2223 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.3132 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.0523 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.6491 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -67.8864 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.3745 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.3067 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.2292 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.0463 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 67.8788 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.6571 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.3817 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0465 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -174.4823 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2185 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4726 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.0562 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.2076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.496711 0.620680 0.000101 2 6 0 0.290553 1.442642 1.423766 3 1 0 -0.060927 2.476009 1.436276 4 1 0 -0.054185 0.930989 2.324249 5 1 0 1.377732 1.398315 1.338485 6 6 0 0.288236 1.444306 -1.423881 7 1 0 -0.057881 0.933627 -2.324388 8 1 0 -0.063360 2.477653 -1.434683 9 1 0 1.375555 1.399979 -1.340376 10 6 0 0.291578 -1.022527 -0.001531 11 1 0 -0.055236 -1.549156 0.889492 12 1 0 -0.056852 -1.548135 -0.892527 13 1 0 1.378638 -0.925826 -0.002465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822698 0.000000 3 H 2.386368 1.091578 0.000000 4 H 2.386166 1.091560 1.782029 0.000000 5 H 2.430951 1.091419 1.800202 1.800142 0.000000 6 C 1.822697 2.847648 3.060527 3.798582 2.969812 7 H 2.386160 3.798574 4.064671 4.648640 3.961510 8 H 2.386367 3.060594 2.870961 4.064705 3.306384 9 H 2.430960 2.969770 3.306224 3.961513 2.678862 10 C 1.822507 2.847548 3.798856 3.056964 2.972515 11 H 2.386233 3.058738 4.062138 2.865249 3.307957 12 H 2.386215 3.798770 4.649417 4.061245 3.964469 13 H 2.430765 2.971146 3.964191 3.303687 2.683240 6 7 8 9 10 6 C 0.000000 7 H 1.091560 0.000000 8 H 1.091578 1.782028 0.000000 9 H 1.091422 1.800140 1.800209 0.000000 10 C 2.847517 3.056848 3.798837 2.972549 0.000000 11 H 3.798748 4.061188 4.649414 3.964451 1.091577 12 H 3.058779 2.865200 4.062135 3.308132 1.091577 13 H 2.971014 3.303404 3.964124 2.683167 1.091353 11 12 13 11 H 0.000000 12 H 1.782020 0.000000 13 H 1.800034 1.800030 0.000000 Symmetry turned off by external request. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9076128 5.9071238 3.6669204 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.16708 -10.41828 -10.41827 -10.41825 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06909 -0.92093 Alpha occ. eigenvalues -- -0.92092 -0.81208 -0.66857 -0.66216 -0.66213 Alpha occ. eigenvalues -- -0.62223 -0.62219 -0.60267 -0.58064 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17630 -0.17622 -0.13428 -0.09931 -0.05815 Alpha virt. eigenvalues -- -0.05805 -0.05753 -0.02783 -0.02766 -0.00512 Alpha virt. eigenvalues -- -0.00470 0.01358 0.16086 0.17613 0.17617 Alpha virt. eigenvalues -- 0.23365 0.23371 0.25280 0.37269 0.39639 Alpha virt. eigenvalues -- 0.39645 0.45547 0.48784 0.48813 0.56392 Alpha virt. eigenvalues -- 0.58605 0.59283 0.59328 0.65037 0.65042 Alpha virt. eigenvalues -- 0.65520 0.66933 0.71065 0.71081 0.71726 Alpha virt. eigenvalues -- 0.71743 0.71839 0.80387 0.80393 1.09258 Alpha virt. eigenvalues -- 1.10798 1.10812 1.21621 1.24091 1.24097 Alpha virt. eigenvalues -- 1.31728 1.31729 1.39909 1.74936 1.81879 Alpha virt. eigenvalues -- 1.81888 1.82563 1.82573 1.84399 1.84406 Alpha virt. eigenvalues -- 1.87303 1.87313 1.89734 1.91314 1.91321 Alpha virt. eigenvalues -- 2.15003 2.15004 2.15224 2.15339 2.16385 Alpha virt. eigenvalues -- 2.16390 2.38466 2.42214 2.42234 2.59520 Alpha virt. eigenvalues -- 2.59530 2.62138 2.63295 2.63886 2.63888 Alpha virt. eigenvalues -- 2.93732 2.99013 2.99016 3.18693 3.20239 Alpha virt. eigenvalues -- 3.20246 3.21844 3.22615 3.22622 3.70239 Alpha virt. eigenvalues -- 4.20641 4.23995 4.23995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971260 0.250625 -0.030586 -0.030578 -0.032232 0.250626 2 C 0.250625 5.162906 0.381906 0.381873 0.376162 -0.030113 3 H -0.030586 0.381906 0.462002 -0.014803 -0.018447 -0.000557 4 H -0.030578 0.381873 -0.014803 0.462133 -0.018437 0.002099 5 H -0.032232 0.376162 -0.018447 -0.018437 0.492261 -0.004124 6 C 0.250626 -0.030113 -0.000557 0.002099 -0.004124 5.162907 7 H -0.030579 0.002099 0.000000 -0.000053 0.000006 0.381873 8 H -0.030587 -0.000557 0.001479 0.000000 -0.000283 0.381906 9 H -0.032232 -0.004125 -0.000283 0.000006 0.004053 0.376162 10 C 0.250622 -0.030119 0.002099 -0.000584 -0.004090 -0.030120 11 H -0.030573 -0.000579 0.000001 0.001500 -0.000282 0.002099 12 H -0.030575 0.002099 -0.000052 0.000001 0.000005 -0.000578 13 H -0.032256 -0.004099 0.000005 -0.000283 0.004021 -0.004100 7 8 9 10 11 12 1 S -0.030579 -0.030587 -0.032232 0.250622 -0.030573 -0.030575 2 C 0.002099 -0.000557 -0.004125 -0.030119 -0.000579 0.002099 3 H 0.000000 0.001479 -0.000283 0.002099 0.000001 -0.000052 4 H -0.000053 0.000000 0.000006 -0.000584 0.001500 0.000001 5 H 0.000006 -0.000283 0.004053 -0.004090 -0.000282 0.000005 6 C 0.381873 0.381906 0.376162 -0.030120 0.002099 -0.000578 7 H 0.462137 -0.014803 -0.018437 -0.000584 0.000001 0.001501 8 H -0.014803 0.462001 -0.018447 0.002099 -0.000052 0.000001 9 H -0.018437 -0.018447 0.492260 -0.004090 0.000005 -0.000282 10 C -0.000584 0.002099 -0.004090 5.162959 0.381890 0.381891 11 H 0.000001 -0.000052 0.000005 0.381890 0.462058 -0.014797 12 H 0.001501 0.000001 -0.000282 0.381891 -0.014797 0.462058 13 H -0.000283 0.000005 0.004021 0.376176 -0.018448 -0.018449 13 1 S -0.032256 2 C -0.004099 3 H 0.000005 4 H -0.000283 5 H 0.004021 6 C -0.004100 7 H -0.000283 8 H 0.000005 9 H 0.004021 10 C 0.376176 11 H -0.018448 12 H -0.018449 13 H 0.492296 Mulliken charges: 1 1 S 0.557065 2 C -0.488080 3 H 0.217237 4 H 0.217124 5 H 0.201388 6 C -0.488081 7 H 0.217122 8 H 0.217237 9 H 0.201388 10 C -0.488150 11 H 0.217177 12 H 0.217179 13 H 0.201396 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557065 2 C 0.147668 6 C 0.147666 10 C 0.147601 Electronic spatial extent (au): = 471.8591 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0831 Y= 2.9845 Z= -0.0024 Tot= 3.1749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5869 YY= -21.0362 ZZ= -22.8903 XY= 0.6653 XZ= 0.0059 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7491 YY= 3.8016 ZZ= 1.9475 XY= 0.6653 XZ= 0.0059 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.2006 YYY= -44.5257 ZZZ= 0.0304 XYY= -0.9448 XXY= -18.9815 XXZ= 0.0045 XZZ= -1.3464 YZZ= -11.2137 YYZ= 0.0020 XYZ= 0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.9767 YYYY= -253.9929 ZZZZ= -194.2048 XXXY= 2.0704 XXXZ= -0.0627 YYYX= -4.9114 YYYZ= 0.0066 ZZZX= -0.0289 ZZZY= 0.0086 XXYY= -62.3273 XXZZ= -50.5991 YYZZ= -69.7919 XXYZ= 0.0069 YYXZ= -0.0097 ZZXY= 1.8203 N-N= 1.859446676231D+02 E-N=-1.583513385560D+03 KE= 5.151296090249D+02 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\27- Jan-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\S(CH3)3 O ptimization\\1,1\S,-0.4967106753,0.6206802866,0.0001009811\C,0.2905533 053,1.4426423129,1.4237662591\H,-0.0609269819,2.4760092609,1.436276330 1\H,-0.0541850856,0.9309892355,2.3242493201\H,1.3777318097,1.398314988 9,1.3384848527\C,0.2882357732,1.4443063105,-1.4238808068\H,-0.05788089 73,0.9336268219,-2.3243883496\H,-0.0633601617,2.4776531995,-1.43468295 26\H,1.3755550248,1.3999793354,-1.3403759433\C,0.2915778945,-1.0225265 296,-0.0015313168\H,-0.0552357931,-1.5491561068,0.889491882\H,-0.05685 18231,-1.5481348681,-0.8925271939\H,1.3786376906,-0.9258260776,-0.0024 652019\\Version=ES64L-G09RevD.01\HF=-517.6832786\RMSD=3.736e-09\RMSF=8 .486e-06\Dipole=0.3796037,0.0003238,-0.0003083\Quadrupole=-4.2743171,2 .8264061,1.447911,0.4946605,0.0043904,-0.0010267\PG=C01 [X(C3H9S1)]\\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:11:45 2014.