Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70064/Gau-31749.inp -scrdir=/home/scan-user-1/run/70064/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 31750. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3695035.cx1b/rwf --------------------------------------------- # opt rhf/6-31g(d,p) nosymm geom=connectivity --------------------------------------------- 1/18=20,19=15,38=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-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; --------------------- sch3plus optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.54876 -0.22394 0.78306 H -1.90022 -0.73433 1.66671 H -1.90022 0.79652 0.78325 H -1.90022 -0.73401 -0.10078 C 0.44579 -1.6343 0.78289 H 0.08193 -2.13583 1.6666 H 0.08186 -2.13564 -0.10089 H 1.52504 -1.62551 0.78285 C 0.44579 0.48109 2.00456 H 0.08185 -0.03362 2.88062 H 1.52504 0.47665 1.99697 H 0.08193 1.49717 1.99705 S -0.05285 -0.22394 0.78306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 estimate D2E/DX2 ! ! R2 R(1,3) 1.0793 estimate D2E/DX2 ! ! R3 R(1,4) 1.0793 estimate D2E/DX2 ! ! R4 R(1,13) 1.4959 estimate D2E/DX2 ! ! R5 R(5,6) 1.0793 estimate D2E/DX2 ! ! R6 R(5,7) 1.0793 estimate D2E/DX2 ! ! R7 R(5,8) 1.0793 estimate D2E/DX2 ! ! R8 R(5,13) 1.4959 estimate D2E/DX2 ! ! R9 R(9,10) 1.0793 estimate D2E/DX2 ! ! R10 R(9,11) 1.0793 estimate D2E/DX2 ! ! R11 R(9,12) 1.0793 estimate D2E/DX2 ! ! R12 R(9,13) 1.4959 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9339 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9339 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.0045 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9338 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.0045 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.0045 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.9338 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.9338 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.0046 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.9338 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.0045 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.0046 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.9338 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.9339 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.0045 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.9338 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.0046 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.0046 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9965 estimate D2E/DX2 ! ! D2 D(2,1,13,9) -60.0035 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 179.9966 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 59.9966 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -60.0035 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 179.9966 estimate D2E/DX2 ! ! D7 D(6,5,13,1) -60.0026 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 59.9973 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 59.9974 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 179.9974 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 179.9973 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -60.0027 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 59.9974 estimate D2E/DX2 ! ! D14 D(10,9,13,5) -60.0026 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 179.9973 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 59.9973 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -60.0027 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 179.9973 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548759 -0.223939 0.783061 2 1 0 -1.900224 -0.734330 1.666711 3 1 0 -1.900221 0.796521 0.783246 4 1 0 -1.900220 -0.734008 -0.100778 5 6 0 0.445787 -1.634297 0.782893 6 1 0 0.081929 -2.135832 1.666598 7 1 0 0.081855 -2.135641 -0.100891 8 1 0 1.525041 -1.625507 0.782849 9 6 0 0.445785 0.481089 2.004557 10 1 0 0.081849 -0.033618 2.880624 11 1 0 1.525039 0.476653 1.996970 12 1 0 0.081930 1.497168 1.997045 13 16 0 -0.052849 -0.223940 0.783064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079289 0.000000 3 H 1.079289 1.767488 0.000000 4 H 1.079290 1.767489 1.767489 0.000000 5 C 2.442811 2.663615 3.378258 2.663671 0.000000 6 H 2.663666 2.427579 3.648003 3.002939 1.079289 7 H 2.663621 3.002786 3.647999 2.427591 1.079290 8 H 3.378260 3.647992 4.195073 3.648010 1.079290 9 C 2.442810 2.663671 2.663614 3.378259 2.442810 10 H 2.663621 2.427590 3.002786 3.648000 2.663663 11 H 3.378260 3.648010 3.647992 4.195074 2.663621 12 H 2.663665 3.002938 2.427578 3.648003 3.378258 13 S 1.495910 2.110480 2.110480 2.110480 1.495909 6 7 8 9 10 6 H 0.000000 7 H 1.767489 0.000000 8 H 1.767489 1.767489 0.000000 9 C 2.663622 3.378259 2.663665 0.000000 10 H 2.427584 3.648004 3.002928 1.079290 0.000000 11 H 3.002797 3.647997 2.427584 1.079290 1.767489 12 H 3.647997 4.195073 3.648005 1.079288 1.767489 13 S 2.110481 2.110479 2.110480 1.495910 2.110480 11 12 13 11 H 0.000000 12 H 1.767488 0.000000 13 S 2.110481 2.110481 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): 8.2063773 8.2063740 4.8421289 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.9800823164 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -515.931223935 A.U. after 10 cycles Convg = 0.7849D-08 -V/T = 1.9957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -92.19819 -11.43807 -11.43807 -11.43804 -9.23180 Alpha occ. eigenvalues -- -6.91483 -6.91483 -6.91061 -1.50348 -1.25006 Alpha occ. eigenvalues -- -1.25006 -1.00308 -0.92222 -0.88976 -0.88976 Alpha occ. eigenvalues -- -0.80424 -0.80424 -0.76481 -0.76481 -0.76338 Alpha occ. eigenvalues -- -0.58568 Alpha virt. eigenvalues -- 0.01535 0.05084 0.05084 0.05894 0.05894 Alpha virt. eigenvalues -- 0.06218 0.12393 0.12393 0.17219 0.17220 Alpha virt. eigenvalues -- 0.18160 0.20078 0.31415 0.36514 0.36514 Alpha virt. eigenvalues -- 0.38066 0.46509 0.46509 0.61464 0.63314 Alpha virt. eigenvalues -- 0.63314 0.71104 0.71584 0.71584 0.77033 Alpha virt. eigenvalues -- 0.77033 0.83448 0.89649 0.90610 0.90610 Alpha virt. eigenvalues -- 0.90667 0.95992 1.00710 1.00710 1.01979 Alpha virt. eigenvalues -- 1.03395 1.03395 1.28122 1.36238 1.36239 Alpha virt. eigenvalues -- 1.48308 1.48308 1.52747 1.60594 1.60594 Alpha virt. eigenvalues -- 1.74209 1.74209 1.85518 2.10732 2.10732 Alpha virt. eigenvalues -- 2.11280 2.15724 2.17993 2.17993 2.20145 Alpha virt. eigenvalues -- 2.21146 2.21146 2.32377 2.46041 2.46041 Alpha virt. eigenvalues -- 2.48819 2.55968 2.56240 2.56240 2.62665 Alpha virt. eigenvalues -- 2.62665 2.77070 2.77070 2.78041 2.95560 Alpha virt. eigenvalues -- 2.95560 2.98239 3.02367 3.02367 3.04305 Alpha virt. eigenvalues -- 3.33170 3.39985 3.39985 3.56520 3.56996 Alpha virt. eigenvalues -- 3.56996 3.57272 3.65588 3.65588 4.24288 Alpha virt. eigenvalues -- 4.73187 4.73707 4.73707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305913 0.366822 0.412707 0.412707 -0.063880 -0.014695 2 H 0.366822 0.512185 -0.019617 -0.019618 -0.014695 0.011378 3 H 0.412707 -0.019617 0.425374 -0.001956 0.006136 -0.000299 4 H 0.412707 -0.019618 -0.001956 0.425373 0.000339 -0.001461 5 C -0.063880 -0.014695 0.006136 0.000339 5.305914 0.366823 6 H -0.014695 0.011378 -0.000299 -0.001461 0.366823 0.512185 7 H 0.000339 -0.001462 0.000178 0.003195 0.412707 -0.019617 8 H 0.006136 -0.000299 -0.000076 0.000178 0.412707 -0.019618 9 C -0.063880 -0.014695 0.000339 0.006136 -0.063880 -0.014695 10 H -0.014695 0.011378 -0.001462 -0.000299 -0.014695 0.011378 11 H 0.006136 -0.000299 0.000178 -0.000076 0.000339 -0.001462 12 H 0.000339 -0.001461 0.003195 0.000178 0.006136 -0.000299 13 S 0.207265 -0.019594 -0.059625 -0.059625 0.207265 -0.019594 7 8 9 10 11 12 1 C 0.000339 0.006136 -0.063880 -0.014695 0.006136 0.000339 2 H -0.001462 -0.000299 -0.014695 0.011378 -0.000299 -0.001461 3 H 0.000178 -0.000076 0.000339 -0.001462 0.000178 0.003195 4 H 0.003195 0.000178 0.006136 -0.000299 -0.000076 0.000178 5 C 0.412707 0.412707 -0.063880 -0.014695 0.000339 0.006136 6 H -0.019617 -0.019618 -0.014695 0.011378 -0.001462 -0.000299 7 H 0.425374 -0.001956 0.006136 -0.000299 0.000178 -0.000076 8 H -0.001956 0.425373 0.000339 -0.001461 0.003195 0.000178 9 C 0.006136 0.000339 5.305913 0.366822 0.412707 0.412707 10 H -0.000299 -0.001461 0.366822 0.512186 -0.019617 -0.019618 11 H 0.000178 0.003195 0.412707 -0.019617 0.425374 -0.001956 12 H -0.000076 0.000178 0.412707 -0.019618 -0.001956 0.425372 13 S -0.059626 -0.059625 0.207265 -0.019594 -0.059625 -0.059625 13 1 C 0.207265 2 H -0.019594 3 H -0.059625 4 H -0.059625 5 C 0.207265 6 H -0.019594 7 H -0.059626 8 H -0.059625 9 C 0.207265 10 H -0.019594 11 H -0.059625 12 H -0.059625 13 S 15.090579 Mulliken atomic charges: 1 1 C -0.561215 2 H 0.189975 3 H 0.234925 4 H 0.234928 5 C -0.561215 6 H 0.189975 7 H 0.234926 8 H 0.234928 9 C -0.561215 10 H 0.189975 11 H 0.234926 12 H 0.234928 13 S 0.704159 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098614 5 C 0.098614 9 C 0.098613 13 S 0.704159 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 521.9047 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0375 Y= -2.1841 Z= 5.6806 Tot= 6.1738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7561 YY= -24.8266 ZZ= -22.4551 XY= -0.7147 XZ= 0.8274 YZ= 0.3229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7436 YY= -0.8140 ZZ= 1.5575 XY= -0.7147 XZ= 0.8274 YZ= 0.3229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8507 YYY= 31.8633 ZZZ= -84.3353 XYY= 4.7340 XXY= 10.4393 XXZ= -27.8624 XZZ= 5.6527 YZZ= 11.3459 YYZ= -28.2604 XYZ= -0.3714 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.6730 YYYY= -166.2795 ZZZZ= -284.3139 XXXY= 0.3901 XXXZ= 5.1942 YYYX= -0.3420 YYYZ= 18.3992 ZZZX= 0.6149 ZZZY= 13.4502 XXYY= -54.0042 XXZZ= -73.8282 YYZZ= -72.9325 XXYZ= 5.5694 YYXZ= -0.0096 ZZXY= 4.5019 N-N= 2.149800823164D+02 E-N=-1.642647705955D+03 KE= 5.181851669717D+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 6 -0.246777701 -0.006359627 0.011008957 2 1 -0.018319027 -0.002047094 0.003545591 3 1 -0.009025870 -0.001136149 -0.002118540 4 1 -0.009025820 0.002402626 -0.000073520 5 6 0.076266465 -0.234785925 0.010982302 6 1 0.004175964 -0.017953945 0.003543146 7 1 0.005274134 -0.007708516 -0.000075297 8 1 0.001936278 -0.008888322 -0.002118877 9 6 0.076265190 0.107829470 0.208847955 10 1 0.004176799 0.005904317 0.017321434 11 1 0.001936450 0.006277819 0.006639227 12 1 0.005273420 0.003918375 0.006639377 13 16 0.107843718 0.152546970 -0.264141754 ------------------------------------------------------------------- Cartesian Forces: Max 0.264141754 RMS 0.086147715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.283149289 RMS 0.069151298 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 --- 0.04393 0.04393 0.04393 0.06454 0.09621 Eigenvalues --- 0.09621 0.09621 0.09621 0.09621 0.09621 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17581 Eigenvalues --- 0.17581 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36080 Eigenvalues --- 0.78047 0.78047 0.78047 RFO step: Lambda=-2.43211796D-01 EMin= 4.39282834D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.08778260 RMS(Int)= 0.00032512 Iteration 2 RMS(Cart)= 0.00028112 RMS(Int)= 0.00011700 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03956 0.00984 0.00000 0.00981 0.00981 2.04937 R2 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R3 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R4 2.82686 0.28315 0.00000 0.16663 0.16663 2.99349 R5 2.03956 0.00984 0.00000 0.00981 0.00981 2.04937 R6 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R7 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R8 2.82686 0.28315 0.00000 0.16663 0.16663 2.99348 R9 2.03956 0.00984 0.00000 0.00981 0.00981 2.04937 R10 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R11 2.03956 0.00186 0.00000 0.00186 0.00186 2.04142 R12 2.82686 0.28315 0.00000 0.16663 0.16663 2.99349 A1 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A2 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A3 1.90249 0.02102 0.00000 0.03185 0.03161 1.93410 A4 1.91871 -0.01088 0.00000 -0.01716 -0.01719 1.90152 A5 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A6 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A7 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A8 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A9 1.90249 0.02102 0.00000 0.03185 0.03161 1.93410 A10 1.91871 -0.01088 0.00000 -0.01716 -0.01719 1.90151 A11 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A12 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A13 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A14 1.91871 -0.01179 0.00000 -0.01716 -0.01740 1.90131 A15 1.90249 0.02102 0.00000 0.03185 0.03161 1.93410 A16 1.91871 -0.01088 0.00000 -0.01716 -0.01719 1.90151 A17 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A18 1.90249 0.00702 0.00000 0.01027 0.01013 1.91262 A19 1.91063 -0.00235 0.00000 -0.00460 -0.00463 1.90600 A20 1.91063 -0.00235 0.00000 -0.00460 -0.00463 1.90600 A21 1.91063 -0.00235 0.00000 -0.00460 -0.00463 1.90600 D1 1.04714 -0.00287 0.00000 -0.00563 -0.00562 1.04152 D2 -1.04726 0.00288 0.00000 0.00563 0.00562 -1.04163 D3 3.14153 -0.00046 0.00000 -0.00134 -0.00125 3.14028 D4 1.04714 0.00529 0.00000 0.00992 0.00999 1.05713 D5 -1.04726 -0.00529 0.00000 -0.00992 -0.00999 -1.05725 D6 3.14153 0.00046 0.00000 0.00134 0.00126 -3.14040 D7 -1.04724 0.00288 0.00000 0.00563 0.00562 -1.04162 D8 1.04715 -0.00287 0.00000 -0.00563 -0.00562 1.04153 D9 1.04715 0.00529 0.00000 0.00992 0.00999 1.05714 D10 3.14155 -0.00046 0.00000 -0.00134 -0.00125 3.14029 D11 3.14155 0.00046 0.00000 0.00134 0.00126 -3.14038 D12 -1.04724 -0.00529 0.00000 -0.00992 -0.00999 -1.05723 D13 1.04715 -0.00287 0.00000 -0.00563 -0.00562 1.04153 D14 -1.04724 0.00288 0.00000 0.00563 0.00562 -1.04162 D15 3.14155 -0.00046 0.00000 -0.00134 -0.00125 3.14029 D16 1.04715 0.00529 0.00000 0.00992 0.00999 1.05714 D17 -1.04724 -0.00529 0.00000 -0.00992 -0.00999 -1.05723 D18 3.14155 0.00046 0.00000 0.00134 0.00126 -3.14038 Item Value Threshold Converged? Maximum Force 0.283149 0.000450 NO RMS Force 0.069151 0.000300 NO Maximum Displacement 0.199008 0.001800 NO RMS Displacement 0.087569 0.001200 NO Predicted change in Energy=-1.134221D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624822 -0.210483 0.759760 2 1 0 -2.005534 -0.718372 1.639080 3 1 0 -1.989295 0.806444 0.756949 4 1 0 -1.989294 -0.716192 -0.122514 5 6 0 0.483825 -1.701522 0.759583 6 1 0 0.132073 -2.229798 1.638953 7 1 0 0.128342 -2.213680 -0.122640 8 1 0 1.564085 -1.706177 0.756543 9 6 0 0.483823 0.534877 2.051134 10 1 0 0.131995 0.037289 2.948197 11 1 0 1.564082 0.539757 2.053694 12 1 0 0.128415 1.555009 2.053769 13 16 0 -0.040754 -0.206832 0.753440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084480 0.000000 3 H 1.080273 1.761670 0.000000 4 H 1.080274 1.761671 1.758374 0.000000 5 C 2.582555 2.817270 3.522247 2.804513 0.000000 6 H 2.817320 2.617971 3.807479 3.145468 1.084480 7 H 2.804462 3.145319 3.791993 2.593617 1.080274 8 H 3.522248 3.807468 4.351985 3.792007 1.080274 9 C 2.582555 2.817325 2.804456 3.522248 2.582555 10 H 2.817277 2.617984 3.145319 3.807475 2.817318 11 H 3.522248 3.807487 3.791986 4.351985 2.804462 12 H 2.804507 3.145468 2.593605 3.791999 3.522248 13 S 1.584084 2.215038 2.196258 2.196259 1.584084 6 7 8 9 10 6 H 0.000000 7 H 1.761671 0.000000 8 H 1.761671 1.758374 0.000000 9 C 2.817278 3.522247 2.804507 0.000000 10 H 2.617977 3.807481 3.145457 1.084481 0.000000 11 H 3.145329 3.791990 2.593611 1.080274 1.761671 12 H 3.807473 4.351985 3.792001 1.080273 1.761671 13 S 2.215039 2.196258 2.196259 1.584084 2.215038 11 12 13 11 H 0.000000 12 H 1.758373 0.000000 13 S 2.196259 2.196260 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): 7.4182047 7.4182027 4.3594959 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2869832237 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. SCF Done: E(RHF) = -516.042287257 A.U. after 10 cycles Convg = 0.3604D-08 -V/T = 1.9977 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 6 -0.139978546 -0.009337601 0.016165778 2 1 -0.008667642 -0.000061116 0.000106842 3 1 -0.003027056 0.000468731 -0.002001457 4 1 -0.003026863 0.001499382 -0.001405441 5 6 0.037859558 -0.135087183 0.016151481 6 1 0.002830810 -0.008192392 0.000105359 7 1 0.002422524 -0.002353887 -0.001406310 8 1 0.001449968 -0.002697501 -0.002001573 9 6 0.037858340 0.053524702 0.125077750 10 1 0.002831592 0.004003082 0.007148358 11 1 0.001450224 0.003081989 0.001335930 12 1 0.002422133 0.002394753 0.001336012 13 16 0.065574959 0.092757039 -0.160612728 ------------------------------------------------------------------- Cartesian Forces: Max 0.160612728 RMS 0.050340891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.154767438 RMS 0.037785305 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= -1.11D-01 DEPred=-1.13D-01 R= 9.79D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0390D-01 Trust test= 9.79D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11398391 RMS(Int)= 0.03239238 Iteration 2 RMS(Cart)= 0.06042962 RMS(Int)= 0.00064772 Iteration 3 RMS(Cart)= 0.00001850 RMS(Int)= 0.00064735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00316 0.01962 0.00000 0.01962 2.06899 R2 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R3 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R4 2.99349 0.15477 0.33325 0.00000 0.33325 3.32674 R5 2.04937 0.00316 0.01962 0.00000 0.01962 2.06899 R6 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R7 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R8 2.99348 0.15477 0.33325 0.00000 0.33325 3.32674 R9 2.04937 0.00316 0.01962 0.00000 0.01962 2.06899 R10 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R11 2.04142 0.00147 0.00372 0.00000 0.00372 2.04514 R12 2.99349 0.15477 0.33325 0.00000 0.33325 3.32674 A1 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A2 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A3 1.93410 0.01171 0.06323 0.00000 0.06186 1.99596 A4 1.90152 -0.00428 -0.03438 0.00000 -0.03451 1.86701 A5 1.91262 0.00087 0.02026 0.00000 0.01947 1.93209 A6 1.91262 0.00087 0.02027 0.00000 0.01948 1.93210 A7 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A8 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A9 1.93410 0.01171 0.06323 0.00000 0.06186 1.99596 A10 1.90151 -0.00428 -0.03438 0.00000 -0.03451 1.86700 A11 1.91262 0.00087 0.02026 0.00000 0.01947 1.93209 A12 1.91262 0.00087 0.02027 0.00000 0.01948 1.93210 A13 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A14 1.90131 -0.00474 -0.03479 0.00000 -0.03605 1.86526 A15 1.93410 0.01171 0.06323 0.00000 0.06186 1.99596 A16 1.90151 -0.00428 -0.03438 0.00000 -0.03451 1.86700 A17 1.91262 0.00087 0.02026 0.00000 0.01947 1.93209 A18 1.91262 0.00087 0.02026 0.00000 0.01947 1.93210 A19 1.90600 -0.00296 -0.00927 0.00000 -0.00949 1.89651 A20 1.90600 -0.00296 -0.00926 0.00000 -0.00949 1.89651 A21 1.90600 -0.00296 -0.00926 0.00000 -0.00949 1.89651 D1 1.04152 -0.00356 -0.01124 0.00000 -0.01121 1.03030 D2 -1.04163 0.00356 0.01125 0.00000 0.01122 -1.03042 D3 3.14028 -0.00147 -0.00251 0.00000 -0.00205 3.13823 D4 1.05713 0.00565 0.01998 0.00000 0.02038 1.07751 D5 -1.05725 -0.00565 -0.01998 0.00000 -0.02038 -1.07763 D6 -3.14040 0.00147 0.00251 0.00000 0.00205 -3.13835 D7 -1.04162 0.00356 0.01125 0.00000 0.01122 -1.03040 D8 1.04153 -0.00356 -0.01124 0.00000 -0.01121 1.03032 D9 1.05714 0.00565 0.01998 0.00000 0.02038 1.07753 D10 3.14029 -0.00147 -0.00251 0.00000 -0.00205 3.13825 D11 -3.14038 0.00147 0.00251 0.00000 0.00205 -3.13834 D12 -1.05723 -0.00565 -0.01998 0.00000 -0.02038 -1.07761 D13 1.04153 -0.00356 -0.01124 0.00000 -0.01121 1.03032 D14 -1.04162 0.00356 0.01125 0.00000 0.01122 -1.03040 D15 3.14029 -0.00147 -0.00251 0.00000 -0.00205 3.13825 D16 1.05714 0.00565 0.01998 0.00000 0.02038 1.07752 D17 -1.05723 -0.00565 -0.01998 0.00000 -0.02038 -1.07761 D18 -3.14038 0.00147 0.00251 0.00000 0.00205 -3.13834 Item Value Threshold Converged? Maximum Force 0.154767 0.000450 NO RMS Force 0.037785 0.000300 NO Maximum Displacement 0.393879 0.001800 NO RMS Displacement 0.173753 0.001200 NO Predicted change in Energy=-2.644599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776290 -0.184109 0.714090 2 1 0 -2.213966 -0.686053 1.583122 3 1 0 -2.166022 0.825483 0.705224 4 1 0 -2.166022 -0.680910 -0.164855 5 6 0 0.559177 -1.835533 0.713894 6 1 0 0.232011 -2.415533 1.582966 7 1 0 0.220515 -2.368534 -0.165005 8 1 0 1.640938 -1.866448 0.704800 9 6 0 0.559173 0.641428 2.144373 10 1 0 0.231937 0.178608 3.081090 11 1 0 1.640935 0.664677 2.166649 12 1 0 0.220584 1.669097 2.166726 13 16 0 -0.016027 -0.171855 0.692877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094863 0.000000 3 H 1.082241 1.748641 0.000000 4 H 1.082241 1.748641 1.739614 0.000000 5 C 2.860350 3.125249 3.808909 3.087404 0.000000 6 H 3.125295 2.995647 4.126157 3.437202 1.094863 7 H 3.087353 3.437061 4.081005 2.922949 1.082241 8 H 3.808910 4.126144 4.662556 4.081022 1.082241 9 C 2.860351 3.125302 3.087347 3.808910 2.860351 10 H 3.125256 2.995662 3.437061 4.126152 3.125295 11 H 3.808909 4.126165 4.080997 4.662557 3.087353 12 H 3.087399 3.437203 2.922937 4.081016 3.808910 13 S 1.760433 2.426493 2.370087 2.370088 1.760433 6 7 8 9 10 6 H 0.000000 7 H 1.748640 0.000000 8 H 1.748641 1.739613 0.000000 9 C 3.125256 3.808909 3.087398 0.000000 10 H 2.995654 4.126160 3.437192 1.094863 0.000000 11 H 3.437070 4.081002 2.922943 1.082241 1.748640 12 H 4.126149 4.662557 4.081018 1.082241 1.748641 13 S 2.426493 2.370087 2.370088 1.760433 2.426493 11 12 13 11 H 0.000000 12 H 1.739614 0.000000 13 S 2.370087 2.370089 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): 6.1417265 6.1417241 3.5895088 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.6372901948 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. DSYEVD returned Info= 6159 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. SCF Done: E(RHF) = -516.115899360 A.U. after 11 cycles Convg = 0.2435D-08 -V/T = 2.0002 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 6 -0.036637291 -0.010491139 0.018164646 2 1 0.009418550 0.001998540 -0.003459598 3 1 0.008204286 0.003304228 -0.001350374 4 1 0.008204610 -0.000481517 -0.003536803 5 6 0.002324272 -0.038040306 0.018161866 6 1 -0.001256359 0.009546112 -0.003459088 7 1 -0.003189378 0.007574808 -0.003535894 8 1 0.000380166 0.008836828 -0.001349877 9 6 0.002323453 0.003281504 0.042025557 10 1 -0.001255837 -0.001775289 -0.009997137 11 1 0.000380408 -0.003247327 -0.008328462 12 1 -0.003189278 -0.000723457 -0.008328377 13 16 0.014292398 0.020217017 -0.035006460 ------------------------------------------------------------------- Cartesian Forces: Max 0.042025557 RMS 0.014304149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010966733 RMS 0.006367376 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04393 0.04393 0.04393 0.06638 0.09006 Eigenvalues --- 0.09006 0.09006 0.09351 0.09351 0.09361 Eigenvalues --- 0.15960 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16839 0.17259 Eigenvalues --- 0.17259 0.36066 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36125 Eigenvalues --- 0.43011 0.78047 0.78047 RFO step: Lambda=-1.29122025D-02 EMin= 4.39282834D-02 Quartic linear search produced a step of 0.07155. Iteration 1 RMS(Cart)= 0.04525253 RMS(Int)= 0.00254590 Iteration 2 RMS(Cart)= 0.00343707 RMS(Int)= 0.00116946 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00116945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00743 0.00140 -0.02010 -0.01870 2.05029 R2 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R3 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R4 3.32674 0.01097 0.02384 0.02613 0.04997 3.37671 R5 2.06899 -0.00743 0.00140 -0.02010 -0.01870 2.05029 R6 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R7 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R8 3.32674 0.01097 0.02384 0.02613 0.04997 3.37671 R9 2.06899 -0.00743 0.00140 -0.02010 -0.01870 2.05029 R10 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R11 2.04514 0.00014 0.00027 0.00046 0.00072 2.04586 R12 3.32674 0.01097 0.02384 0.02613 0.04997 3.37671 A1 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A2 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A3 1.99596 -0.00508 0.00443 -0.02635 -0.02251 1.97345 A4 1.86701 0.00779 -0.00247 0.04124 0.03681 1.90382 A5 1.93209 -0.00913 0.00139 -0.05558 -0.05537 1.87672 A6 1.93210 -0.00913 0.00139 -0.05558 -0.05537 1.87672 A7 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A8 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A9 1.99596 -0.00508 0.00443 -0.02635 -0.02251 1.97345 A10 1.86700 0.00779 -0.00247 0.04124 0.03681 1.90382 A11 1.93209 -0.00913 0.00139 -0.05558 -0.05537 1.87672 A12 1.93210 -0.00913 0.00139 -0.05558 -0.05537 1.87672 A13 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A14 1.86526 0.00873 -0.00258 0.05365 0.05049 1.91575 A15 1.99596 -0.00508 0.00443 -0.02635 -0.02251 1.97345 A16 1.86700 0.00779 -0.00247 0.04124 0.03681 1.90382 A17 1.93209 -0.00913 0.00139 -0.05558 -0.05537 1.87672 A18 1.93210 -0.00913 0.00139 -0.05558 -0.05538 1.87672 A19 1.89651 -0.00339 -0.00068 -0.04483 -0.04897 1.84754 A20 1.89651 -0.00339 -0.00068 -0.04483 -0.04897 1.84754 A21 1.89651 -0.00339 -0.00068 -0.04483 -0.04897 1.84754 D1 1.03030 -0.00394 -0.00080 -0.05204 -0.05226 0.97805 D2 -1.03042 0.00394 0.00080 0.05205 0.05226 -0.97816 D3 3.13823 -0.00299 -0.00015 -0.04241 -0.04257 3.09566 D4 1.07751 0.00489 0.00146 0.06168 0.06194 1.13945 D5 -1.07763 -0.00489 -0.00146 -0.06167 -0.06194 -1.13956 D6 -3.13835 0.00299 0.00015 0.04241 0.04258 -3.09577 D7 -1.03040 0.00394 0.00080 0.05205 0.05226 -0.97814 D8 1.03032 -0.00394 -0.00080 -0.05204 -0.05226 0.97806 D9 1.07753 0.00489 0.00146 0.06168 0.06194 1.13947 D10 3.13825 -0.00299 -0.00015 -0.04241 -0.04257 3.09567 D11 -3.13834 0.00299 0.00015 0.04241 0.04258 -3.09576 D12 -1.07761 -0.00489 -0.00146 -0.06167 -0.06194 -1.13955 D13 1.03032 -0.00394 -0.00080 -0.05204 -0.05226 0.97806 D14 -1.03040 0.00394 0.00080 0.05205 0.05226 -0.97814 D15 3.13825 -0.00299 -0.00015 -0.04241 -0.04257 3.09567 D16 1.07752 0.00489 0.00146 0.06168 0.06194 1.13947 D17 -1.07761 -0.00489 -0.00146 -0.06167 -0.06194 -1.13955 D18 -3.13834 0.00299 0.00015 0.04241 0.04258 -3.09576 Item Value Threshold Converged? Maximum Force 0.010967 0.000450 NO RMS Force 0.006367 0.000300 NO Maximum Displacement 0.137137 0.001800 NO RMS Displacement 0.047948 0.001200 NO Predicted change in Energy=-6.980420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776366 -0.191950 0.727667 2 1 0 -2.141397 -0.702964 1.612410 3 1 0 -2.133776 0.829956 0.721503 4 1 0 -2.133779 -0.697248 -0.160591 5 6 0 0.551811 -1.838219 0.727471 6 1 0 0.191876 -2.352754 1.612261 7 1 0 0.194365 -2.343579 -0.160739 8 1 0 1.634409 -1.834558 0.721086 9 6 0 0.551807 0.631010 2.153486 10 1 0 0.191805 0.121856 3.041356 11 1 0 1.634406 0.634635 2.147165 12 1 0 0.194433 1.652928 2.147246 13 16 0 0.007346 -0.138793 0.635628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084967 0.000000 3 H 1.082623 1.773025 0.000000 4 H 1.082623 1.773027 1.763645 0.000000 5 C 2.851422 3.053734 3.785707 3.050060 0.000000 6 H 3.053778 2.857616 4.041257 3.360413 1.084967 7 H 3.050009 3.360276 4.033599 2.851431 1.082623 8 H 3.785709 4.041247 4.615069 4.033617 1.082623 9 C 2.851423 3.053784 3.050002 3.785709 2.851423 10 H 3.053740 2.857629 3.360276 4.041255 3.053778 11 H 3.785708 4.041265 4.033592 4.615070 3.050008 12 H 3.050054 3.360413 2.851418 4.033610 3.785709 13 S 1.786876 2.426827 2.351650 2.351649 1.786876 6 7 8 9 10 6 H 0.000000 7 H 1.773025 0.000000 8 H 1.773027 1.763645 0.000000 9 C 3.053739 3.785707 3.050053 0.000000 10 H 2.857623 4.041260 3.360404 1.084967 0.000000 11 H 3.360285 4.033596 2.851424 1.082623 1.773025 12 H 4.041251 4.615069 4.033613 1.082623 1.773027 13 S 2.426826 2.351650 2.351649 1.786876 2.426827 11 12 13 11 H 0.000000 12 H 1.763645 0.000000 13 S 2.351650 2.351650 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): 6.0672413 6.0672398 3.6465289 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.9591699608 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. DSYEVD returned Info= 9129 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. SCF Done: E(RHF) = -516.124595659 A.U. after 9 cycles Convg = 0.9283D-08 -V/T = 2.0003 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 6 -0.011161173 -0.002334681 0.004042902 2 1 0.004181053 0.000486693 -0.000842433 3 1 0.001011490 -0.000402868 -0.000785765 4 1 0.001011430 0.000881629 -0.000043566 5 6 0.001519495 -0.011301577 0.004041662 6 1 -0.000935117 0.004104151 -0.000842112 7 1 0.000494285 0.001247586 -0.000043726 8 1 -0.000717081 0.000819365 -0.000785285 9 6 0.001519670 0.002147483 0.011808699 10 1 -0.000935004 -0.001321942 -0.003975650 11 1 -0.000717053 0.000270917 -0.001102356 12 1 0.000494114 -0.000585803 -0.001102262 13 16 0.004233890 0.005989050 -0.010370109 ------------------------------------------------------------------- Cartesian Forces: Max 0.011808699 RMS 0.004134084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005111406 RMS 0.002291623 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.70D-03 DEPred=-6.98D-03 R= 1.25D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7350D-01 Trust test= 1.25D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04393 0.04393 0.04393 0.05599 0.09291 Eigenvalues --- 0.09291 0.09291 0.09804 0.09804 0.09868 Eigenvalues --- 0.14622 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16269 0.16269 Eigenvalues --- 0.18625 0.35126 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36151 Eigenvalues --- 0.41844 0.78047 0.78047 RFO step: Lambda=-1.19396248D-03 EMin= 4.39282834D-02 Quartic linear search produced a step of 0.38298. Iteration 1 RMS(Cart)= 0.04328261 RMS(Int)= 0.00175499 Iteration 2 RMS(Cart)= 0.00191491 RMS(Int)= 0.00086756 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00086756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 -0.00232 -0.00716 -0.00283 -0.00999 2.04030 R2 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R3 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R4 3.37671 0.00511 0.01914 0.01077 0.02991 3.40662 R5 2.05029 -0.00232 -0.00716 -0.00283 -0.00999 2.04030 R6 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R7 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R8 3.37671 0.00511 0.01914 0.01077 0.02991 3.40662 R9 2.05029 -0.00232 -0.00716 -0.00283 -0.00999 2.04030 R10 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R11 2.04586 -0.00071 0.00028 -0.00279 -0.00251 2.04335 R12 3.37671 0.00511 0.01914 0.01077 0.02991 3.40662 A1 1.91575 0.00250 0.01934 0.00457 0.02346 1.93921 A2 1.91575 0.00250 0.01934 0.00456 0.02346 1.93921 A3 1.97345 -0.00490 -0.00862 -0.03313 -0.04218 1.93127 A4 1.90382 0.00038 0.01410 -0.00758 0.00569 1.90951 A5 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A6 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A7 1.91575 0.00250 0.01934 0.00457 0.02346 1.93921 A8 1.91575 0.00250 0.01934 0.00456 0.02346 1.93921 A9 1.97345 -0.00490 -0.00862 -0.03313 -0.04218 1.93127 A10 1.90382 0.00038 0.01410 -0.00758 0.00569 1.90951 A11 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A12 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A13 1.91575 0.00250 0.01934 0.00457 0.02346 1.93921 A14 1.91575 0.00250 0.01934 0.00456 0.02346 1.93921 A15 1.97345 -0.00490 -0.00862 -0.03313 -0.04218 1.93127 A16 1.90382 0.00038 0.01410 -0.00758 0.00569 1.90951 A17 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A18 1.87672 -0.00023 -0.02121 0.01615 -0.00565 1.87107 A19 1.84754 -0.00171 -0.01876 -0.01440 -0.03613 1.81141 A20 1.84754 -0.00171 -0.01876 -0.01440 -0.03613 1.81141 A21 1.84754 -0.00171 -0.01876 -0.01440 -0.03613 1.81141 D1 0.97805 -0.00168 -0.02001 -0.01415 -0.03360 0.94445 D2 -0.97816 0.00169 0.02002 0.01416 0.03361 -0.94455 D3 3.09566 -0.00179 -0.01631 -0.01810 -0.03402 3.06164 D4 1.13945 0.00158 0.02372 0.01021 0.03319 1.17265 D5 -1.13956 -0.00158 -0.02372 -0.01020 -0.03318 -1.17275 D6 -3.09577 0.00179 0.01631 0.01810 0.03403 -3.06174 D7 -0.97814 0.00169 0.02001 0.01415 0.03361 -0.94454 D8 0.97806 -0.00168 -0.02001 -0.01415 -0.03360 0.94446 D9 1.13947 0.00158 0.02372 0.01021 0.03319 1.17266 D10 3.09567 -0.00179 -0.01631 -0.01810 -0.03402 3.06165 D11 -3.09576 0.00179 0.01631 0.01810 0.03403 -3.06173 D12 -1.13955 -0.00158 -0.02372 -0.01020 -0.03319 -1.17274 D13 0.97806 -0.00168 -0.02001 -0.01415 -0.03360 0.94446 D14 -0.97814 0.00168 0.02001 0.01415 0.03361 -0.94454 D15 3.09567 -0.00179 -0.01631 -0.01810 -0.03402 3.06165 D16 1.13947 0.00158 0.02372 0.01021 0.03319 1.17266 D17 -1.13955 -0.00158 -0.02372 -0.01020 -0.03318 -1.17274 D18 -3.09576 0.00179 0.01631 0.01810 0.03403 -3.06173 Item Value Threshold Converged? Maximum Force 0.005111 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.161652 0.001800 NO RMS Displacement 0.044394 0.001200 NO Predicted change in Energy=-1.450373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768486 -0.193334 0.730066 2 1 0 -2.055854 -0.713856 1.631279 3 1 0 -2.135796 0.823655 0.733809 4 1 0 -2.135802 -0.704763 -0.148977 5 6 0 0.547879 -1.831252 0.729870 6 1 0 0.153089 -2.275739 1.631137 7 1 0 0.187959 -2.347988 -0.149129 8 1 0 1.629142 -1.838568 0.733398 9 6 0 0.547876 0.625449 2.148650 10 1 0 0.153023 0.067011 2.984082 11 1 0 1.629140 0.625978 2.156786 12 1 0 0.188024 1.645075 2.156873 13 16 0 0.026749 -0.111349 0.588106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079680 0.000000 3 H 1.081294 1.782072 0.000000 4 H 1.081294 1.782073 1.765042 0.000000 5 C 2.836956 2.973304 3.775004 3.040311 0.000000 6 H 2.973346 2.705348 3.956063 3.297847 1.079680 7 H 3.040262 3.297717 4.029732 2.846060 1.081294 8 H 3.775008 3.956054 4.611095 4.029753 1.081294 9 C 2.836956 2.973352 3.040256 3.775008 2.836956 10 H 2.973310 2.705360 3.297717 3.956061 2.973347 11 H 3.775005 3.956070 4.029725 4.611096 3.040262 12 H 3.040305 3.297846 2.846046 4.029746 3.775008 13 S 1.802704 2.405922 2.360522 2.360521 1.802704 6 7 8 9 10 6 H 0.000000 7 H 1.782072 0.000000 8 H 1.782073 1.765042 0.000000 9 C 2.973309 3.775005 3.040305 0.000000 10 H 2.705354 3.956066 3.297839 1.079680 0.000000 11 H 3.297725 4.029730 2.846053 1.081294 1.782072 12 H 3.956058 4.611095 4.029748 1.081294 1.782073 13 S 2.405922 2.360522 2.360521 1.802704 2.405922 11 12 13 11 H 0.000000 12 H 1.765042 0.000000 13 S 2.360522 2.360521 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): 6.0239929 6.0239927 3.6973240 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.6483366687 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. DSYEVD returned Info= 6159 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. SCF Done: E(RHF) = -516.126096039 A.U. after 9 cycles Convg = 0.8640D-08 -V/T = 2.0003 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 6 0.000347767 0.000507619 -0.000878499 2 1 -0.000579187 -0.000373659 0.000647116 3 1 -0.000645831 -0.000353056 0.000307948 4 1 -0.000645855 -0.000090587 0.000459818 5 6 0.000362226 0.000496963 -0.000878744 6 1 -0.000159216 -0.000670692 0.000647041 7 1 0.000130174 -0.000639037 0.000459654 8 1 -0.000117497 -0.000726606 0.000308185 9 6 0.000362537 0.000512430 -0.000869683 10 1 -0.000159174 -0.000225266 0.000904302 11 1 -0.000117548 0.000096419 0.000783263 12 1 0.000129969 -0.000078768 0.000783361 13 16 0.001091635 0.001544239 -0.002673761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673761 RMS 0.000728152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001573180 RMS 0.000659660 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.50D-03 DEPred=-1.45D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4270D+00 5.7075D-01 Trust test= 1.03D+00 RLast= 1.90D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04393 0.04393 0.04393 0.05185 0.09531 Eigenvalues --- 0.09531 0.09531 0.09882 0.09882 0.09972 Eigenvalues --- 0.15639 0.15639 0.15886 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19797 0.35303 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36151 Eigenvalues --- 0.41848 0.78047 0.78047 RFO step: Lambda=-1.03463642D-04 EMin= 4.39282832D-02 Quartic linear search produced a step of 0.09081. Iteration 1 RMS(Cart)= 0.00844465 RMS(Int)= 0.00008631 Iteration 2 RMS(Cart)= 0.00010709 RMS(Int)= 0.00006322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04030 0.00087 -0.00091 0.00243 0.00153 2.04182 R2 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R3 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R4 3.40662 0.00157 0.00272 0.00287 0.00559 3.41221 R5 2.04030 0.00087 -0.00091 0.00243 0.00153 2.04182 R6 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R7 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R8 3.40662 0.00157 0.00272 0.00287 0.00559 3.41221 R9 2.04030 0.00087 -0.00091 0.00243 0.00153 2.04182 R10 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R11 2.04335 -0.00011 -0.00023 -0.00016 -0.00039 2.04296 R12 3.40662 0.00157 0.00272 0.00287 0.00559 3.41221 A1 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A2 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A3 1.93127 0.00007 -0.00383 0.00109 -0.00275 1.92851 A4 1.90951 -0.00052 0.00052 -0.00088 -0.00038 1.90912 A5 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A6 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A7 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A8 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A9 1.93127 0.00007 -0.00383 0.00109 -0.00275 1.92851 A10 1.90951 -0.00052 0.00052 -0.00088 -0.00038 1.90912 A11 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A12 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A13 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A14 1.93921 -0.00068 0.00213 -0.00433 -0.00221 1.93699 A15 1.93127 0.00007 -0.00383 0.00109 -0.00275 1.92851 A16 1.90951 -0.00052 0.00052 -0.00088 -0.00038 1.90912 A17 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A18 1.87107 0.00096 -0.00051 0.00452 0.00399 1.87507 A19 1.81141 -0.00041 -0.00328 -0.00490 -0.00841 1.80300 A20 1.81141 -0.00041 -0.00328 -0.00490 -0.00841 1.80300 A21 1.81141 -0.00041 -0.00328 -0.00490 -0.00841 1.80300 D1 0.94445 -0.00036 -0.00305 -0.00431 -0.00732 0.93713 D2 -0.94455 0.00036 0.00305 0.00432 0.00733 -0.93722 D3 3.06164 -0.00055 -0.00309 -0.00610 -0.00915 3.05249 D4 1.17265 0.00018 0.00301 0.00253 0.00550 1.17814 D5 -1.17275 -0.00018 -0.00301 -0.00252 -0.00549 -1.17824 D6 -3.06174 0.00055 0.00309 0.00611 0.00915 -3.05259 D7 -0.94454 0.00036 0.00305 0.00432 0.00732 -0.93721 D8 0.94446 -0.00036 -0.00305 -0.00431 -0.00732 0.93714 D9 1.17266 0.00018 0.00301 0.00253 0.00550 1.17815 D10 3.06165 -0.00055 -0.00309 -0.00610 -0.00915 3.05250 D11 -3.06173 0.00055 0.00309 0.00611 0.00915 -3.05258 D12 -1.17274 -0.00018 -0.00301 -0.00252 -0.00549 -1.17823 D13 0.94446 -0.00036 -0.00305 -0.00431 -0.00732 0.93714 D14 -0.94454 0.00036 0.00305 0.00432 0.00732 -0.93721 D15 3.06165 -0.00055 -0.00309 -0.00610 -0.00915 3.05250 D16 1.17266 0.00018 0.00301 0.00253 0.00550 1.17815 D17 -1.17274 -0.00018 -0.00301 -0.00252 -0.00549 -1.17823 D18 -3.06173 0.00055 0.00309 0.00611 0.00915 -3.05258 Item Value Threshold Converged? Maximum Force 0.001573 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.025540 0.001800 NO RMS Displacement 0.008496 0.001200 NO Predicted change in Energy=-6.291641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765072 -0.192614 0.728819 2 1 0 -2.042339 -0.714919 1.633126 3 1 0 -2.139786 0.821425 0.737094 4 1 0 -2.139793 -0.706498 -0.145401 5 6 0 0.547419 -1.827794 0.728623 6 1 0 0.147578 -2.263353 1.632983 7 1 0 0.187657 -2.352328 -0.145556 8 1 0 1.628370 -1.843074 0.736687 9 6 0 0.547417 0.624800 2.145032 10 1 0 0.147515 0.059219 2.974277 11 1 0 1.628368 0.625384 2.162330 12 1 0 0.187719 1.644147 2.162420 13 16 0 0.031889 -0.104077 0.575515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080487 0.000000 3 H 1.081089 1.781214 0.000000 4 H 1.081089 1.781215 1.764468 0.000000 5 C 2.832214 2.960315 3.773527 3.040121 0.000000 6 H 2.960355 2.682048 3.943413 3.289150 1.080487 7 H 3.040074 3.289027 4.033457 2.850576 1.081089 8 H 3.773531 3.943405 4.615037 4.033478 1.081089 9 C 2.832214 2.960360 3.040068 3.773531 2.832214 10 H 2.960320 2.682058 3.289027 3.943411 2.960355 11 H 3.773528 3.943419 4.033450 4.615038 3.040074 12 H 3.040115 3.289149 2.850563 4.033471 3.773531 13 S 1.805661 2.407092 2.366186 2.366186 1.805661 6 7 8 9 10 6 H 0.000000 7 H 1.781214 0.000000 8 H 1.781215 1.764468 0.000000 9 C 2.960320 3.773528 3.040115 0.000000 10 H 2.682053 3.943416 3.289142 1.080487 0.000000 11 H 3.289034 4.033455 2.850569 1.081089 1.781214 12 H 3.943408 4.615037 4.033473 1.081089 1.781215 13 S 2.407092 2.366186 2.366186 1.805661 2.407092 11 12 13 11 H 0.000000 12 H 1.764468 0.000000 13 S 2.366187 2.366186 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): 6.0110561 6.0110555 3.7078657 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.5236544632 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. SCF Done: E(RHF) = -516.126174338 A.U. after 8 cycles Convg = 0.7134D-08 -V/T = 2.0003 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 6 0.000433548 0.000347526 -0.000601508 2 1 -0.000234270 -0.000121616 0.000210756 3 1 -0.000288783 -0.000080628 0.000203540 4 1 -0.000288789 -0.000136238 0.000171667 5 6 0.000182874 0.000524522 -0.000601637 6 1 -0.000036663 -0.000261466 0.000210666 7 1 -0.000031971 -0.000317624 0.000171558 8 1 0.000020291 -0.000299153 0.000203734 9 6 0.000183063 0.000258741 -0.000755030 10 1 -0.000036567 -0.000051857 0.000331756 11 1 0.000020266 -0.000026791 0.000360853 12 1 -0.000032134 0.000010123 0.000360944 13 16 0.000109136 0.000154461 -0.000267299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755030 RMS 0.000288647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407960 RMS 0.000224488 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.83D-05 DEPred=-6.29D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 1.4270D+00 1.1491D-01 Trust test= 1.24D+00 RLast= 3.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04393 0.04393 0.04393 0.05140 0.09536 Eigenvalues --- 0.09536 0.09536 0.09668 0.09852 0.09852 Eigenvalues --- 0.15502 0.15502 0.15918 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17393 0.35342 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36188 Eigenvalues --- 0.38458 0.78047 0.78047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.13025410D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33099 -0.33099 Iteration 1 RMS(Cart)= 0.00268280 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04182 0.00030 0.00050 0.00033 0.00083 2.04266 R2 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R3 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R4 3.41221 0.00037 0.00185 -0.00061 0.00124 3.41344 R5 2.04182 0.00030 0.00050 0.00033 0.00083 2.04266 R6 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R7 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R8 3.41221 0.00037 0.00185 -0.00061 0.00124 3.41344 R9 2.04182 0.00030 0.00050 0.00033 0.00083 2.04266 R10 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R11 2.04296 0.00003 -0.00013 0.00021 0.00008 2.04304 R12 3.41221 0.00037 0.00185 -0.00061 0.00124 3.41344 A1 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A2 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A3 1.92851 0.00003 -0.00091 0.00005 -0.00086 1.92765 A4 1.90912 -0.00017 -0.00013 0.00031 0.00018 1.90930 A5 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A6 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A7 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A8 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A9 1.92851 0.00003 -0.00091 0.00005 -0.00086 1.92765 A10 1.90912 -0.00017 -0.00013 0.00031 0.00018 1.90930 A11 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A12 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A13 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A14 1.93699 -0.00032 -0.00073 -0.00147 -0.00220 1.93479 A15 1.92851 0.00003 -0.00091 0.00005 -0.00086 1.92765 A16 1.90912 -0.00017 -0.00013 0.00031 0.00018 1.90930 A17 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A18 1.87507 0.00041 0.00132 0.00138 0.00270 1.87776 A19 1.80300 -0.00005 -0.00278 0.00106 -0.00176 1.80125 A20 1.80300 -0.00005 -0.00278 0.00106 -0.00176 1.80125 A21 1.80300 -0.00005 -0.00278 0.00106 -0.00176 1.80125 D1 0.93713 -0.00004 -0.00242 0.00091 -0.00150 0.93562 D2 -0.93722 0.00004 0.00242 -0.00091 0.00151 -0.93571 D3 3.05249 -0.00016 -0.00303 0.00001 -0.00301 3.04948 D4 1.17814 -0.00007 0.00182 -0.00181 0.00000 1.17815 D5 -1.17824 0.00007 -0.00182 0.00181 0.00001 -1.17823 D6 -3.05259 0.00016 0.00303 -0.00001 0.00302 -3.04957 D7 -0.93721 0.00004 0.00242 -0.00091 0.00151 -0.93570 D8 0.93714 -0.00004 -0.00242 0.00091 -0.00151 0.93563 D9 1.17815 -0.00007 0.00182 -0.00181 0.00000 1.17815 D10 3.05250 -0.00016 -0.00303 0.00001 -0.00302 3.04949 D11 -3.05258 0.00016 0.00303 -0.00001 0.00302 -3.04956 D12 -1.17823 0.00007 -0.00182 0.00181 0.00000 -1.17822 D13 0.93714 -0.00004 -0.00242 0.00091 -0.00151 0.93563 D14 -0.93721 0.00004 0.00242 -0.00091 0.00151 -0.93570 D15 3.05250 -0.00016 -0.00303 0.00001 -0.00302 3.04949 D16 1.17815 -0.00007 0.00182 -0.00181 0.00000 1.17815 D17 -1.17823 0.00007 -0.00182 0.00181 0.00000 -1.17822 D18 -3.05258 0.00016 0.00303 -0.00001 0.00302 -3.04956 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000224 0.000300 YES Maximum Displacement 0.006464 0.001800 NO RMS Displacement 0.002683 0.001200 NO Predicted change in Energy=-8.150668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764063 -0.192002 0.727761 2 1 0 -2.038991 -0.714843 1.633001 3 1 0 -2.142122 0.820820 0.738321 4 1 0 -2.142129 -0.707264 -0.144259 5 6 0 0.547659 -1.826639 0.727565 6 1 0 0.146528 -2.260173 1.632855 7 1 0 0.187718 -2.354784 -0.144418 8 1 0 1.628577 -1.845479 0.737920 9 6 0 0.547657 0.625139 2.143503 10 1 0 0.146470 0.057737 2.971459 11 1 0 1.628575 0.625522 2.165027 12 1 0 0.187777 1.644387 2.165119 13 16 0 0.033286 -0.102102 0.572095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080929 0.000000 3 H 1.081133 1.780266 0.000000 4 H 1.081133 1.780267 1.764649 0.000000 5 C 2.831271 2.957476 3.774132 3.041058 0.000000 6 H 2.957513 2.676666 3.940891 3.287493 1.080929 7 H 3.041015 3.287379 4.036315 2.853508 1.081133 8 H 3.774136 3.940884 4.618151 4.036335 1.081133 9 C 2.831271 2.957517 3.041009 3.774136 2.831271 10 H 2.957480 2.676675 3.287378 3.940890 2.957513 11 H 3.774132 3.940897 4.036309 4.618152 3.041015 12 H 3.041053 3.287493 2.853497 4.036329 3.774135 13 S 1.806317 2.407344 2.368927 2.368927 1.806317 6 7 8 9 10 6 H 0.000000 7 H 1.780266 0.000000 8 H 1.780267 1.764649 0.000000 9 C 2.957480 3.774133 3.041053 0.000000 10 H 2.676670 3.940894 3.287486 1.080929 0.000000 11 H 3.287385 4.036313 2.853502 1.081133 1.780266 12 H 3.940887 4.618152 4.036331 1.081133 1.780267 13 S 2.407344 2.368927 2.368927 1.806317 2.407345 11 12 13 11 H 0.000000 12 H 1.764649 0.000000 13 S 2.368927 2.368927 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): 6.0069814 6.0069805 3.7091348 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 187.4746100196 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 109 NBsUse= 109 1.00D-06 NBFU= 109 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=18848365. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. DSYEVD returned Info= 219 IAlg= 4 N= 109 NDim= 109 NE2= 15467191 trying DSYEV. SCF Done: E(RHF) = -516.126182729 A.U. after 8 cycles Convg = 0.2073D-08 -V/T = 2.0003 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 6 0.000050204 0.000057411 -0.000099272 2 1 -0.000035632 -0.000010116 0.000017718 3 1 0.000013444 -0.000004991 0.000052053 4 1 0.000013460 -0.000042786 0.000030437 5 6 0.000037271 0.000066405 -0.000099366 6 1 0.000002202 -0.000037016 0.000017629 7 1 -0.000044660 -0.000001529 0.000030358 8 1 -0.000009176 0.000011024 0.000052241 9 6 0.000037387 0.000052730 -0.000107188 10 1 0.000002318 0.000003149 0.000040873 11 1 -0.000009181 -0.000050618 0.000016496 12 1 -0.000044795 -0.000025571 0.000016564 13 16 -0.000012840 -0.000018092 0.000031456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107188 RMS 0.000042701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043514 RMS 0.000023240 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.39D-06 DEPred=-8.15D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.4270D+00 3.7864D-02 Trust test= 1.03D+00 RLast= 1.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04393 0.04393 0.04393 0.04920 0.08942 Eigenvalues --- 0.09534 0.09534 0.09534 0.09830 0.09830 Eigenvalues --- 0.15447 0.15474 0.15474 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18221 0.35293 0.36080 0.36080 0.36080 Eigenvalues --- 0.36080 0.36080 0.36080 0.36080 0.36211 Eigenvalues --- 0.39242 0.78047 0.78047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.27653863D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08315 -0.10949 0.02634 Iteration 1 RMS(Cart)= 0.00016124 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04266 0.00003 0.00003 0.00008 0.00011 2.04277 R2 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R3 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R4 3.41344 -0.00004 -0.00004 -0.00010 -0.00015 3.41330 R5 2.04266 0.00003 0.00003 0.00008 0.00011 2.04277 R6 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R7 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R8 3.41344 -0.00004 -0.00004 -0.00010 -0.00015 3.41330 R9 2.04266 0.00003 0.00003 0.00008 0.00011 2.04277 R10 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R11 2.04304 -0.00001 0.00002 -0.00004 -0.00003 2.04302 R12 3.41344 -0.00004 -0.00004 -0.00010 -0.00015 3.41330 A1 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A2 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A3 1.92765 0.00003 0.00000 0.00018 0.00018 1.92783 A4 1.90930 0.00004 0.00002 0.00037 0.00040 1.90970 A5 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A6 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A7 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A8 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A9 1.92765 0.00003 0.00000 0.00018 0.00018 1.92783 A10 1.90930 0.00004 0.00002 0.00037 0.00040 1.90970 A11 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A12 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A13 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A14 1.93479 -0.00003 -0.00012 -0.00018 -0.00030 1.93449 A15 1.92765 0.00003 0.00000 0.00018 0.00018 1.92783 A16 1.90930 0.00004 0.00002 0.00037 0.00040 1.90970 A17 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A18 1.87776 -0.00001 0.00012 -0.00009 0.00003 1.87779 A19 1.80125 0.00000 0.00008 -0.00006 0.00002 1.80127 A20 1.80125 0.00000 0.00008 -0.00006 0.00002 1.80127 A21 1.80125 0.00000 0.00008 -0.00006 0.00002 1.80127 D1 0.93562 0.00000 0.00007 -0.00005 0.00002 0.93565 D2 -0.93571 0.00000 -0.00007 0.00005 -0.00002 -0.93573 D3 3.04948 -0.00002 -0.00001 -0.00022 -0.00023 3.04925 D4 1.17815 -0.00002 -0.00014 -0.00012 -0.00027 1.17788 D5 -1.17823 0.00002 0.00015 0.00013 0.00027 -1.17796 D6 -3.04957 0.00002 0.00001 0.00022 0.00023 -3.04934 D7 -0.93570 0.00000 -0.00007 0.00005 -0.00002 -0.93572 D8 0.93563 0.00000 0.00007 -0.00005 0.00002 0.93565 D9 1.17815 -0.00002 -0.00014 -0.00012 -0.00027 1.17789 D10 3.04949 -0.00002 -0.00001 -0.00022 -0.00023 3.04926 D11 -3.04956 0.00002 0.00001 0.00022 0.00023 -3.04933 D12 -1.17822 0.00002 0.00015 0.00013 0.00027 -1.17795 D13 0.93563 0.00000 0.00007 -0.00005 0.00002 0.93565 D14 -0.93570 0.00000 -0.00007 0.00005 -0.00002 -0.93572 D15 3.04949 -0.00002 -0.00001 -0.00022 -0.00023 3.04926 D16 1.17815 -0.00002 -0.00014 -0.00012 -0.00027 1.17789 D17 -1.17822 0.00002 0.00015 0.00013 0.00027 -1.17795 D18 -3.04956 0.00002 0.00001 0.00022 0.00023 -3.04933 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.023198D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0809 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0811 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8063 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0809 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0811 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0811 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8063 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0809 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0811 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0811 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8063 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8555 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8556 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.4461 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3948 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.5879 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.5879 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.8555 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.8556 -DE/DX = 0.0 ! ! A9 A(6,5,13) 110.4461 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.3948 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.5879 -DE/DX = 0.0 ! ! A12 A(8,5,13) 107.5879 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.8555 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.8556 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.4461 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.3948 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.5879 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.5879 -DE/DX = 0.0 ! ! A19 A(1,13,5) 103.2038 -DE/DX = 0.0 ! ! A20 A(1,13,9) 103.2038 -DE/DX = 0.0 ! ! A21 A(5,13,9) 103.2038 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 53.6073 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) -53.6123 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 174.7223 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 67.5027 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -67.5078 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -174.7273 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) -53.6117 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 53.6078 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 67.5033 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 174.7228 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -174.7268 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -67.5073 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 53.6078 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) -53.6117 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 174.7228 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 67.5033 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -67.5073 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -174.7268 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.764063 -0.192002 0.727761 2 1 0 -2.038991 -0.714843 1.633001 3 1 0 -2.142122 0.820820 0.738321 4 1 0 -2.142129 -0.707264 -0.144259 5 6 0 0.547659 -1.826639 0.727565 6 1 0 0.146528 -2.260173 1.632855 7 1 0 0.187718 -2.354784 -0.144418 8 1 0 1.628577 -1.845479 0.737920 9 6 0 0.547657 0.625139 2.143503 10 1 0 0.146470 0.057737 2.971459 11 1 0 1.628575 0.625522 2.165027 12 1 0 0.187777 1.644387 2.165119 13 16 0 0.033286 -0.102102 0.572095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080929 0.000000 3 H 1.081133 1.780266 0.000000 4 H 1.081133 1.780267 1.764649 0.000000 5 C 2.831271 2.957476 3.774132 3.041058 0.000000 6 H 2.957513 2.676666 3.940891 3.287493 1.080929 7 H 3.041015 3.287379 4.036315 2.853508 1.081133 8 H 3.774136 3.940884 4.618151 4.036335 1.081133 9 C 2.831271 2.957517 3.041009 3.774136 2.831271 10 H 2.957480 2.676675 3.287378 3.940890 2.957513 11 H 3.774132 3.940897 4.036309 4.618152 3.041015 12 H 3.041053 3.287493 2.853497 4.036329 3.774135 13 S 1.806317 2.407344 2.368927 2.368927 1.806317 6 7 8 9 10 6 H 0.000000 7 H 1.780266 0.000000 8 H 1.780267 1.764649 0.000000 9 C 2.957480 3.774133 3.041053 0.000000 10 H 2.676670 3.940894 3.287486 1.080929 0.000000 11 H 3.287385 4.036313 2.853502 1.081133 1.780266 12 H 3.940887 4.618152 4.036331 1.081133 1.780267 13 S 2.407344 2.368927 2.368927 1.806317 2.407345 11 12 13 11 H 0.000000 12 H 1.764649 0.000000 13 S 2.368927 2.368927 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): 6.0069814 6.0069805 3.7091348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -92.22965 -11.45882 -11.45882 -11.45879 -9.23891 Alpha occ. eigenvalues -- -6.92104 -6.92104 -6.91907 -1.34397 -1.17364 Alpha occ. eigenvalues -- -1.17364 -1.02366 -0.83937 -0.82375 -0.82375 Alpha occ. eigenvalues -- -0.78242 -0.78242 -0.76087 -0.71684 -0.71684 Alpha occ. eigenvalues -- -0.63539 Alpha virt. eigenvalues -- -0.01368 -0.01368 0.02540 0.06003 0.08809 Alpha virt. eigenvalues -- 0.08851 0.08851 0.12849 0.12849 0.15372 Alpha virt. eigenvalues -- 0.15372 0.17566 0.33578 0.35821 0.35821 Alpha virt. eigenvalues -- 0.43159 0.43159 0.44712 0.60320 0.61447 Alpha virt. eigenvalues -- 0.61447 0.64975 0.70958 0.70958 0.80653 Alpha virt. eigenvalues -- 0.82434 0.84033 0.84033 0.91693 0.91693 Alpha virt. eigenvalues -- 0.92661 0.93131 0.97884 0.97957 0.97957 Alpha virt. eigenvalues -- 0.99603 0.99603 1.09085 1.09085 1.33508 Alpha virt. eigenvalues -- 1.35860 1.35860 1.48800 1.51915 1.51915 Alpha virt. eigenvalues -- 1.59967 1.59967 1.68161 2.06890 2.12644 Alpha virt. eigenvalues -- 2.12644 2.13075 2.15447 2.16990 2.16990 Alpha virt. eigenvalues -- 2.20207 2.20207 2.23287 2.25081 2.25081 Alpha virt. eigenvalues -- 2.47063 2.47204 2.47204 2.47842 2.49436 Alpha virt. eigenvalues -- 2.49436 2.72048 2.75719 2.75719 2.94706 Alpha virt. eigenvalues -- 2.94706 2.97359 2.98281 2.98845 2.98845 Alpha virt. eigenvalues -- 3.33059 3.38065 3.38065 3.58190 3.59489 Alpha virt. eigenvalues -- 3.59489 3.60815 3.61945 3.61945 4.12249 Alpha virt. eigenvalues -- 4.62967 4.66101 4.66101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181882 0.388555 0.393635 0.393635 -0.040077 -0.002758 2 H 0.388555 0.476667 -0.016597 -0.016597 -0.002758 0.003262 3 H 0.393635 -0.016597 0.444269 -0.012466 0.002057 -0.000022 4 H 0.393635 -0.016597 -0.012466 0.444267 -0.000500 -0.000128 5 C -0.040077 -0.002758 0.002057 -0.000500 5.181882 0.388555 6 H -0.002758 0.003262 -0.000022 -0.000128 0.388555 0.476667 7 H -0.000500 -0.000128 -0.000019 0.001211 0.393635 -0.016597 8 H 0.002057 -0.000022 -0.000035 -0.000019 0.393635 -0.016597 9 C -0.040077 -0.002758 -0.000500 0.002057 -0.040077 -0.002758 10 H -0.002758 0.003262 -0.000128 -0.000022 -0.002758 0.003262 11 H 0.002057 -0.000022 -0.000019 -0.000035 -0.000500 -0.000128 12 H -0.000500 -0.000128 0.001211 -0.000019 0.002057 -0.000022 13 S 0.254943 -0.039567 -0.034677 -0.034677 0.254943 -0.039567 7 8 9 10 11 12 1 C -0.000500 0.002057 -0.040077 -0.002758 0.002057 -0.000500 2 H -0.000128 -0.000022 -0.002758 0.003262 -0.000022 -0.000128 3 H -0.000019 -0.000035 -0.000500 -0.000128 -0.000019 0.001211 4 H 0.001211 -0.000019 0.002057 -0.000022 -0.000035 -0.000019 5 C 0.393635 0.393635 -0.040077 -0.002758 -0.000500 0.002057 6 H -0.016597 -0.016597 -0.002758 0.003262 -0.000128 -0.000022 7 H 0.444268 -0.012466 0.002057 -0.000022 -0.000019 -0.000035 8 H -0.012466 0.444267 -0.000500 -0.000128 0.001211 -0.000019 9 C 0.002057 -0.000500 5.181882 0.388555 0.393635 0.393635 10 H -0.000022 -0.000128 0.388555 0.476667 -0.016597 -0.016597 11 H -0.000019 0.001211 0.393635 -0.016597 0.444268 -0.012466 12 H -0.000035 -0.000019 0.393635 -0.016597 -0.012466 0.444267 13 S -0.034677 -0.034677 0.254943 -0.039567 -0.034677 -0.034677 13 1 C 0.254943 2 H -0.039567 3 H -0.034677 4 H -0.034677 5 C 0.254943 6 H -0.039567 7 H -0.034677 8 H -0.034677 9 C 0.254943 10 H -0.039567 11 H -0.034677 12 H -0.034677 13 S 14.931899 Mulliken atomic charges: 1 1 C -0.530095 2 H 0.206831 3 H 0.223292 4 H 0.223293 5 C -0.530095 6 H 0.206831 7 H 0.223292 8 H 0.223293 9 C -0.530095 10 H 0.206831 11 H 0.223292 12 H 0.223293 13 S 0.630035 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.123322 5 C 0.123322 9 C 0.123322 13 S 0.630035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 575.9805 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9725 Y= -2.0921 Z= 5.5213 Tot= 5.9840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2673 YY= -24.4340 ZZ= -22.5179 XY= -0.8216 XZ= 1.0382 YZ= 0.6448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5276 YY= -0.6942 ZZ= 1.2219 XY= -0.8216 XZ= 1.0382 YZ= 0.6448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6049 YYY= 25.2984 ZZZ= -75.5844 XYY= 5.5706 XXY= 9.0557 XXZ= -25.2735 XZZ= 5.6940 YZZ= 11.4131 YYZ= -25.1891 XYZ= 0.4111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -185.7831 YYYY= -191.0044 ZZZZ= -272.3274 XXXY= 4.9959 XXXZ= -5.2497 YYYX= 0.5922 YYYZ= 4.2748 ZZZX= -4.3570 ZZZY= 5.1099 XXYY= -65.6756 XXZZ= -79.6041 YYZZ= -76.2522 XXYZ= 1.6212 YYXZ= -1.3218 ZZXY= 7.9967 N-N= 1.874746100196D+02 E-N=-1.586763818601D+03 KE= 5.159676078509D+02 1\1\GINC-CX1-14-33-1\FOpt\RHF\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\24-Jan -2013\0\\# opt rhf/6-31g(d,p) nosymm geom=connectivity\\sch3plus optim isation\\1,1\C,-1.7640634938,-0.1920023298,0.7277614205\H,-2.038990921 4,-0.7148427631,1.6330014821\H,-2.1421222184,0.8208195749,0.7383213632 \H,-2.1421293151,-0.7072641029,-0.1442589004\C,0.5476585108,-1.8266391 083,0.7275648793\H,0.1465284335,-2.2601725812,1.6328549796\H,0.1877181 497,-2.3547836737,-0.144418131\H,1.6285774575,-1.8454785891,0.73791990 55\C,0.5476569383,0.6251388075,2.1435028946\H,0.1464703607,0.057736724 8,2.9714588046\H,1.6285753811,0.6255216616,2.1650267961\H,0.1877766066 ,1.6443869648,2.1651189076\S,0.0332861105,-0.1021015856,0.5720945983\\ Version=EM64L-G09RevC.01\HF=-516.1261827\RMSD=2.073e-09\RMSF=4.270e-05 \Dipole=-0.1242998,-0.1758227,0.3044471\Quadrupole=-0.3922718,-0.51614 69,0.9084186,-0.6108145,0.7718518,0.4793881\PG=C01 [X(C3H9S1)]\\@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV Job cpu time: 0 days 0 hours 3 minutes 11.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 11:04:06 2013.