Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395284/Gau-3277988.inp" -scrdir="/scratch/webmo-1704971/395284/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3277989. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- C2H6S ethanethiol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.79 B3 1.34 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 -60. D6 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.79 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.34 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 16 0 1.687628 0.000000 2.136667 4 1 0 1.687628 0.000000 3.476667 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 S 2.722762 1.790000 0.000000 4 H 3.864622 2.568806 1.340000 0.000000 5 H 2.163046 1.090000 2.385987 2.848485 0.000000 6 H 2.163046 1.090000 2.385987 2.848485 1.779963 7 H 1.090000 2.163046 3.690908 4.703020 2.488748 8 H 1.090000 2.163046 2.901701 4.112842 2.488748 9 H 1.090000 2.163046 2.901701 4.112842 3.059760 6 7 8 9 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532500 0.665772 0.000000 2 6 0 0.000000 0.817570 0.000000 3 16 0 -0.760111 -0.803026 -0.000000 4 1 0 -2.093585 -0.670941 -0.000000 5 1 0 -0.310915 1.364713 0.889981 6 1 0 -0.310915 1.364713 -0.889981 7 1 0 1.995361 1.652615 0.000000 8 1 0 1.843416 0.118629 0.889981 9 1 0 1.843416 0.118629 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5636909 5.4941671 4.9212552 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 108.0425556719 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.53D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.067881527 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.83820 -10.20605 -10.17614 -7.92573 -5.88977 Alpha occ. eigenvalues -- -5.88567 -5.87953 -0.81018 -0.70943 -0.60820 Alpha occ. eigenvalues -- -0.47234 -0.47067 -0.39370 -0.38189 -0.37508 Alpha occ. eigenvalues -- -0.31654 -0.23805 Alpha virt. eigenvalues -- -0.00584 0.01173 0.02291 0.03871 0.04927 Alpha virt. eigenvalues -- 0.05529 0.07268 0.07466 0.07977 0.08479 Alpha virt. eigenvalues -- 0.10115 0.10744 0.13427 0.13591 0.15705 Alpha virt. eigenvalues -- 0.17560 0.18782 0.21068 0.23684 0.27384 Alpha virt. eigenvalues -- 0.30910 0.32726 0.33465 0.36155 0.36542 Alpha virt. eigenvalues -- 0.38545 0.41078 0.41665 0.42395 0.45232 Alpha virt. eigenvalues -- 0.51591 0.53148 0.53250 0.58602 0.59331 Alpha virt. eigenvalues -- 0.60080 0.61159 0.64079 0.70126 0.72970 Alpha virt. eigenvalues -- 0.77555 0.81387 0.81706 0.86652 0.92200 Alpha virt. eigenvalues -- 0.92494 1.02481 1.02729 1.13277 1.17632 Alpha virt. eigenvalues -- 1.22371 1.24234 1.29960 1.44270 1.48316 Alpha virt. eigenvalues -- 1.52902 1.60458 1.67174 1.69629 1.73120 Alpha virt. eigenvalues -- 1.74414 1.75893 1.91942 1.94931 2.03622 Alpha virt. eigenvalues -- 2.04195 2.13966 2.17133 2.20725 2.24012 Alpha virt. eigenvalues -- 2.24372 2.26627 2.28246 2.29177 2.30771 Alpha virt. eigenvalues -- 2.36113 2.39953 2.40510 2.53093 2.63896 Alpha virt. eigenvalues -- 2.66205 2.71911 2.72970 2.77200 2.79244 Alpha virt. eigenvalues -- 3.11315 3.17536 3.20830 3.23652 3.28903 Alpha virt. eigenvalues -- 3.38030 3.40589 3.41242 3.45704 3.50596 Alpha virt. eigenvalues -- 3.57484 3.76734 4.18381 4.21578 4.23661 Alpha virt. eigenvalues -- 4.37529 7.94924 17.33215 17.38296 17.58873 Alpha virt. eigenvalues -- 23.84182 23.97857 189.12019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116895 0.171443 0.014330 0.019384 -0.049860 -0.049860 2 C 0.171443 5.049366 0.104524 -0.017973 0.435328 0.435328 3 S 0.014330 0.104524 15.927085 0.262162 -0.057939 -0.057939 4 H 0.019384 -0.017973 0.262162 0.649998 -0.003310 -0.003310 5 H -0.049860 0.435328 -0.057939 -0.003310 0.614345 -0.053972 6 H -0.049860 0.435328 -0.057939 -0.003310 -0.053972 0.614345 7 H 0.396899 -0.031577 0.010056 -0.000228 -0.004992 -0.004992 8 H 0.420145 -0.038266 -0.006434 0.000014 -0.008195 0.007942 9 H 0.420145 -0.038266 -0.006434 0.000014 0.007942 -0.008195 7 8 9 1 C 0.396899 0.420145 0.420145 2 C -0.031577 -0.038266 -0.038266 3 S 0.010056 -0.006434 -0.006434 4 H -0.000228 0.000014 0.000014 5 H -0.004992 -0.008195 0.007942 6 H -0.004992 0.007942 -0.008195 7 H 0.568784 -0.027126 -0.027126 8 H -0.027126 0.550401 -0.030473 9 H -0.027126 -0.030473 0.550401 Mulliken charges: 1 1 C -0.459520 2 C -0.069906 3 S -0.189411 4 H 0.093248 5 H 0.120652 6 H 0.120652 7 H 0.120301 8 H 0.131991 9 H 0.131991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075236 2 C 0.171399 3 S -0.096163 Electronic spatial extent (au): = 296.5300 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0144 Y= 1.7194 Z= -0.0000 Tot= 1.7195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.8700 YY= -28.6593 ZZ= -29.3582 XY= 0.3946 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7591 YY= -1.0301 ZZ= -1.7290 XY= 0.3946 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.9980 YYY= 2.9723 ZZZ= 0.0000 XYY= -0.2239 XXY= -1.8495 XXZ= -0.0000 XZZ= 1.6408 YZZ= 2.8659 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.3411 YYYY= -153.1943 ZZZZ= -53.3738 XXXY= -42.9940 XXXZ= -0.0000 YYYX= -46.0795 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -58.1308 XXZZ= -46.5720 YYZZ= -36.1526 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -19.7513 N-N= 1.080425556719D+02 E-N=-1.347826721673D+03 KE= 4.771181294183D+02 Symmetry A' KE= 4.342718189807D+02 Symmetry A" KE= 4.284631043760D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006106777 -0.000000000 0.012269564 2 6 -0.022137413 -0.000000000 0.002126317 3 16 0.035885164 0.000000000 -0.010440204 4 1 -0.014885090 -0.000000000 0.002237598 5 1 -0.002268453 -0.001015369 0.000722513 6 1 -0.002268453 0.001015369 0.000722513 7 1 -0.000124557 0.000000000 -0.000565643 8 1 -0.000153987 -0.000377571 -0.003536329 9 1 -0.000153987 0.000377571 -0.003536329 ------------------------------------------------------------------- Cartesian Forces: Max 0.035885164 RMS 0.009319064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037690617 RMS 0.007609906 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00503 0.05026 0.05720 0.05720 Eigenvalues --- 0.05780 0.10995 0.13605 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22066 0.26422 0.26921 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.03409038D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05868598 RMS(Int)= 0.00712507 Iteration 2 RMS(Cart)= 0.01221282 RMS(Int)= 0.00020028 Iteration 3 RMS(Cart)= 0.00013972 RMS(Int)= 0.00014016 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014016 ClnCor: largest displacement from symmetrization is 2.74D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00463 0.00000 -0.01567 -0.01567 2.89451 R2 2.05980 0.00031 0.00000 0.00085 0.00085 2.06066 R3 2.05980 0.00080 0.00000 0.00223 0.00223 2.06203 R4 2.05980 0.00080 0.00000 0.00223 0.00223 2.06203 R5 3.38261 0.01707 0.00000 0.06105 0.06105 3.44366 R6 2.05980 0.00048 0.00000 0.00134 0.00134 2.06114 R7 2.05980 0.00048 0.00000 0.00134 0.00134 2.06114 R8 2.53223 0.00224 0.00000 0.00815 0.00815 2.54038 A1 1.91063 -0.00099 0.00000 -0.00822 -0.00814 1.90249 A2 1.91063 0.00432 0.00000 0.02657 0.02632 1.93696 A3 1.91063 0.00432 0.00000 0.02657 0.02632 1.93696 A4 1.91063 -0.00200 0.00000 -0.01416 -0.01409 1.89655 A5 1.91063 -0.00200 0.00000 -0.01416 -0.01409 1.89655 A6 1.91063 -0.00365 0.00000 -0.01660 -0.01713 1.89351 A7 1.91063 -0.00853 0.00000 -0.03523 -0.03513 1.87551 A8 1.91063 0.00217 0.00000 0.00810 0.00819 1.91882 A9 1.91063 0.00217 0.00000 0.00810 0.00819 1.91882 A10 1.91063 0.00329 0.00000 0.01744 0.01744 1.92807 A11 1.91063 0.00329 0.00000 0.01744 0.01744 1.92807 A12 1.91063 -0.00240 0.00000 -0.01583 -0.01594 1.89470 A13 1.91063 -0.03769 0.00000 -0.22127 -0.22127 1.68937 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00014 0.00000 0.00474 0.00474 -1.04246 D3 1.04720 -0.00014 0.00000 -0.00474 -0.00474 1.04246 D4 -1.04720 -0.00041 0.00000 -0.00610 -0.00626 -1.05346 D5 1.04720 -0.00027 0.00000 -0.00136 -0.00153 1.04567 D6 3.14159 -0.00055 0.00000 -0.01084 -0.01100 3.13060 D7 1.04720 0.00041 0.00000 0.00610 0.00626 1.05346 D8 3.14159 0.00055 0.00000 0.01084 0.01100 -3.13060 D9 -1.04720 0.00027 0.00000 0.00136 0.00153 -1.04567 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 0.00054 0.00000 0.00098 0.00114 1.04833 D12 -1.04720 -0.00054 0.00000 -0.00098 -0.00114 -1.04833 Item Value Threshold Converged? Maximum Force 0.037691 0.000450 NO RMS Force 0.007610 0.000300 NO Maximum Displacement 0.303194 0.001800 NO RMS Displacement 0.069238 0.001200 NO Predicted change in Energy=-5.470326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011289 -0.000000 0.022951 2 6 0 0.023170 -0.000000 1.554611 3 16 0 1.765717 0.000000 2.087833 4 1 0 1.527185 0.000000 3.410813 5 1 0 -0.490787 0.885515 1.930590 6 1 0 -0.490787 -0.885515 1.930590 7 1 0 -1.022449 -0.000000 -0.324141 8 1 0 0.512129 0.885516 -0.371624 9 1 0 0.512129 -0.885516 -0.371624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531707 0.000000 3 S 2.709568 1.822305 0.000000 4 H 3.711544 2.389047 1.344312 0.000000 5 H 2.162245 1.090710 2.429130 2.654696 0.000000 6 H 2.162245 1.090710 2.429130 2.654696 1.771030 7 H 1.090452 2.150123 3.686663 4.522225 2.480042 8 H 1.091178 2.175684 2.899060 4.015135 2.511181 9 H 1.091178 2.175684 2.899060 4.015135 3.072878 6 7 8 9 6 H 0.000000 7 H 2.480042 0.000000 8 H 3.072878 1.772378 0.000000 9 H 2.511181 1.772378 1.771032 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519668 0.645693 0.000000 2 6 0 0.000000 0.837356 0.000000 3 16 0 -0.759947 -0.818928 -0.000000 4 1 0 -2.039523 -0.406787 -0.000000 5 1 0 -0.304382 1.396698 0.885515 6 1 0 -0.304382 1.396698 -0.885515 7 1 0 2.000988 1.624170 0.000000 8 1 0 1.844224 0.096882 0.885516 9 1 0 1.844224 0.096882 -0.885516 --------------------------------------------------------------------- Rotational constants (GHZ): 28.0537861 5.5556055 4.9228490 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.7070082123 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.45D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 0.000000 -0.000000 0.005113 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.072687898 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002660725 0.000000000 0.004402186 2 6 -0.005183287 -0.000000000 -0.009075595 3 16 0.004055348 0.000000000 0.006251637 4 1 0.001617123 0.000000000 0.000273151 5 1 0.001571363 0.000078317 0.001005836 6 1 0.001571363 -0.000078317 0.001005836 7 1 -0.000466331 -0.000000000 -0.002572669 8 1 -0.000252428 0.000153987 -0.000645191 9 1 -0.000252428 -0.000153987 -0.000645191 ------------------------------------------------------------------- Cartesian Forces: Max 0.009075595 RMS 0.002780405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007334235 RMS 0.002258752 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.81D-03 DEPred=-5.47D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2098D-01 Trust test= 8.79D-01 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00503 0.05196 0.05461 0.05668 Eigenvalues --- 0.05790 0.10643 0.13461 0.15095 0.16000 Eigenvalues --- 0.16000 0.17524 0.24711 0.26297 0.26871 Eigenvalues --- 0.28555 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34860 RFO step: Lambda=-6.49714369D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07196. Iteration 1 RMS(Cart)= 0.01844255 RMS(Int)= 0.00014874 Iteration 2 RMS(Cart)= 0.00013940 RMS(Int)= 0.00009033 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009033 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89451 -0.00051 0.00113 -0.00384 -0.00271 2.89179 R2 2.06066 0.00126 -0.00006 0.00347 0.00341 2.06407 R3 2.06203 0.00024 -0.00016 0.00095 0.00079 2.06282 R4 2.06203 0.00024 -0.00016 0.00095 0.00079 2.06282 R5 3.44366 0.00733 -0.00439 0.03373 0.02933 3.47299 R6 2.06114 -0.00033 -0.00010 -0.00069 -0.00079 2.06035 R7 2.06114 -0.00033 -0.00010 -0.00069 -0.00079 2.06035 R8 2.54038 -0.00002 -0.00059 0.00107 0.00048 2.54087 A1 1.90249 0.00308 0.00059 0.01745 0.01798 1.92047 A2 1.93696 0.00022 -0.00189 0.00453 0.00263 1.93959 A3 1.93696 0.00022 -0.00189 0.00453 0.00263 1.93959 A4 1.89655 -0.00159 0.00101 -0.01037 -0.00941 1.88714 A5 1.89655 -0.00159 0.00101 -0.01037 -0.00941 1.88714 A6 1.89351 -0.00043 0.00123 -0.00656 -0.00529 1.88822 A7 1.87551 0.00708 0.00253 0.02547 0.02797 1.90348 A8 1.91882 -0.00049 -0.00059 0.00559 0.00506 1.92388 A9 1.91882 -0.00049 -0.00059 0.00559 0.00506 1.92388 A10 1.92807 -0.00337 -0.00125 -0.01683 -0.01827 1.90980 A11 1.92807 -0.00337 -0.00125 -0.01683 -0.01827 1.90980 A12 1.89470 0.00063 0.00115 -0.00277 -0.00180 1.89289 A13 1.68937 0.00417 0.01592 -0.00733 0.00860 1.69796 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04246 -0.00008 -0.00034 -0.00177 -0.00206 -1.04453 D3 1.04246 0.00008 0.00034 0.00177 0.00206 1.04453 D4 -1.05346 0.00013 0.00045 0.00110 0.00157 -1.05189 D5 1.04567 0.00004 0.00011 -0.00067 -0.00049 1.04518 D6 3.13060 0.00021 0.00079 0.00287 0.00364 3.13423 D7 1.05346 -0.00013 -0.00045 -0.00110 -0.00157 1.05189 D8 -3.13060 -0.00021 -0.00079 -0.00287 -0.00364 -3.13423 D9 -1.04567 -0.00004 -0.00011 0.00067 0.00049 -1.04518 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04833 -0.00179 -0.00008 -0.01264 -0.01246 1.03587 D12 -1.04833 0.00179 0.00008 0.01264 0.01246 -1.03587 Item Value Threshold Converged? Maximum Force 0.007334 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.053071 0.001800 NO RMS Displacement 0.018478 0.001200 NO Predicted change in Energy=-3.542990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002154 -0.000000 0.016540 2 6 0 0.029246 -0.000000 1.546571 3 16 0 1.776660 0.000000 2.115917 4 1 0 1.525620 0.000000 3.436842 5 1 0 -0.477878 0.884602 1.932630 6 1 0 -0.477878 -0.884602 1.932630 7 1 0 -1.030469 -0.000000 -0.339435 8 1 0 0.500070 0.884166 -0.385847 9 1 0 0.500070 -0.884166 -0.385847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530271 0.000000 3 S 2.748865 1.837827 0.000000 4 H 3.744251 2.410863 1.344568 0.000000 5 H 2.164337 1.090293 2.428798 2.656912 0.000000 6 H 2.164337 1.090293 2.428798 2.656912 1.769205 7 H 1.092258 2.163334 3.729440 4.560029 2.500031 8 H 1.091597 2.176617 2.944529 4.055422 2.516290 9 H 1.091597 2.176617 2.944529 4.055422 3.075753 6 7 8 9 6 H 0.000000 7 H 2.500031 0.000000 8 H 3.075753 1.768177 0.000000 9 H 2.516290 1.768177 1.768331 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523513 0.689784 0.000000 2 6 0 0.000000 0.833434 0.000000 3 16 0 -0.760606 -0.839613 -0.000000 4 1 0 -2.045310 -0.442877 -0.000000 5 1 0 -0.327116 1.380437 0.884602 6 1 0 -0.327116 1.380437 -0.884602 7 1 0 1.992390 1.676284 0.000000 8 1 0 1.867882 0.150112 0.884166 9 1 0 1.867882 0.150112 -0.884166 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5623252 5.4055029 4.8185811 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 107.0546583177 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.46D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 -0.008603 Ang= -0.99 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.073108491 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269693 0.000000000 0.002797680 2 6 -0.003753276 -0.000000000 -0.004408352 3 16 0.001569797 0.000000000 0.001545448 4 1 0.000089391 0.000000000 -0.000359375 5 1 0.000940541 0.000174093 0.000392985 6 1 0.000940541 -0.000174093 0.000392985 7 1 -0.000063839 0.000000000 0.000016249 8 1 0.000003576 0.000155890 -0.000188810 9 1 0.000003576 -0.000155890 -0.000188810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408352 RMS 0.001342651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440150 RMS 0.000647566 Search for a local minimum. Step number 3 out of a maximum of 43 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= -4.21D-04 DEPred=-3.54D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 8.4853D-01 1.7373D-01 Trust test= 1.19D+00 RLast= 5.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00503 0.05009 0.05436 0.05520 Eigenvalues --- 0.05544 0.09404 0.13597 0.14999 0.16000 Eigenvalues --- 0.16042 0.17430 0.22184 0.25051 0.26450 Eigenvalues --- 0.31651 0.34780 0.34813 0.34813 0.34814 Eigenvalues --- 0.35033 RFO step: Lambda=-7.88192043D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.25660. Iteration 1 RMS(Cart)= 0.00624348 RMS(Int)= 0.00006294 Iteration 2 RMS(Cart)= 0.00003716 RMS(Int)= 0.00005135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005135 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89179 -0.00244 -0.00070 -0.01104 -0.01174 2.88005 R2 2.06407 0.00006 0.00088 -0.00021 0.00066 2.06473 R3 2.06282 0.00020 0.00020 0.00068 0.00088 2.06370 R4 2.06282 0.00020 0.00020 0.00068 0.00088 2.06370 R5 3.47299 0.00195 0.00753 0.00703 0.01456 3.48755 R6 2.06035 -0.00016 -0.00020 -0.00045 -0.00065 2.05970 R7 2.06035 -0.00016 -0.00020 -0.00045 -0.00065 2.05970 R8 2.54087 -0.00037 0.00012 -0.00167 -0.00155 2.53932 A1 1.92047 -0.00014 0.00461 -0.00410 0.00050 1.92098 A2 1.93959 0.00018 0.00068 0.00200 0.00266 1.94225 A3 1.93959 0.00018 0.00068 0.00200 0.00266 1.94225 A4 1.88714 -0.00006 -0.00241 -0.00021 -0.00263 1.88451 A5 1.88714 -0.00006 -0.00241 -0.00021 -0.00263 1.88451 A6 1.88822 -0.00010 -0.00136 0.00048 -0.00088 1.88734 A7 1.90348 0.00091 0.00718 -0.00072 0.00647 1.90994 A8 1.92388 0.00032 0.00130 0.00556 0.00687 1.93075 A9 1.92388 0.00032 0.00130 0.00556 0.00687 1.93075 A10 1.90980 -0.00090 -0.00469 -0.00822 -0.01298 1.89682 A11 1.90980 -0.00090 -0.00469 -0.00822 -0.01298 1.89682 A12 1.89289 0.00022 -0.00046 0.00583 0.00519 1.89809 A13 1.69796 0.00006 0.00221 -0.00589 -0.00368 1.69428 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04453 -0.00034 -0.00053 -0.00715 -0.00768 -1.05221 D3 1.04453 0.00034 0.00053 0.00715 0.00768 1.05221 D4 -1.05189 -0.00006 0.00040 -0.00166 -0.00125 -1.05314 D5 1.04518 -0.00040 -0.00013 -0.00880 -0.00893 1.03625 D6 3.13423 0.00028 0.00093 0.00549 0.00643 3.14066 D7 1.05189 0.00006 -0.00040 0.00166 0.00125 1.05314 D8 -3.13423 -0.00028 -0.00093 -0.00549 -0.00643 -3.14066 D9 -1.04518 0.00040 0.00013 0.00880 0.00893 -1.03625 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03587 -0.00040 -0.00320 -0.00135 -0.00440 1.03148 D12 -1.03587 0.00040 0.00320 0.00135 0.00440 -1.03148 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.016474 0.001800 NO RMS Displacement 0.006258 0.001200 NO Predicted change in Energy=-5.557238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000526 -0.000000 0.016728 2 6 0 0.028693 -0.000000 1.540526 3 16 0 1.780149 0.000000 2.122232 4 1 0 1.516902 0.000000 3.439943 5 1 0 -0.469741 0.885974 1.933722 6 1 0 -0.469741 -0.885974 1.933722 7 1 0 -1.032524 -0.000000 -0.339079 8 1 0 0.496665 0.884263 -0.388897 9 1 0 0.496665 -0.884263 -0.388897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524059 0.000000 3 S 2.756847 1.845530 0.000000 4 H 3.744036 2.412997 1.343749 0.000000 5 H 2.163554 1.089949 2.425385 2.645828 0.000000 6 H 2.163554 1.089949 2.425385 2.645828 1.771948 7 H 1.092608 2.158494 3.737537 4.558573 2.503457 8 H 1.092065 2.173382 2.955506 4.059904 2.515651 9 H 1.092065 2.173382 2.955506 4.059904 3.076075 6 7 8 9 6 H 0.000000 7 H 2.503457 0.000000 8 H 3.076075 1.767151 0.000000 9 H 2.515651 1.767151 1.768525 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518748 0.707228 0.000000 2 6 0 0.000000 0.834346 0.000000 3 16 0 -0.757000 -0.848785 -0.000000 4 1 0 -2.041063 -0.452750 -0.000000 5 1 0 -0.340407 1.370222 0.885974 6 1 0 -0.340407 1.370222 -0.885974 7 1 0 1.977881 1.698685 0.000000 8 1 0 1.871752 0.172370 0.884263 9 1 0 1.871752 0.172370 -0.884263 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7264646 5.3721359 4.7971244 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.9306497817 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.44D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000000 -0.000000 -0.004354 Ang= -0.50 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.073169884 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306122 0.000000000 0.000103813 2 6 -0.000937705 0.000000000 -0.000271256 3 16 0.000420061 0.000000000 0.000045258 4 1 0.000004980 -0.000000000 -0.000021336 5 1 0.000117896 -0.000024968 -0.000007985 6 1 0.000117896 0.000024968 -0.000007985 7 1 -0.000025568 0.000000000 0.000118839 8 1 -0.000001841 -0.000037899 0.000020326 9 1 -0.000001841 0.000037899 0.000020326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937705 RMS 0.000218072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411966 RMS 0.000118329 Search for a local minimum. Step number 4 out of a maximum of 43 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= -6.14D-05 DEPred=-5.56D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 8.4853D-01 1.0815D-01 Trust test= 1.10D+00 RLast= 3.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00503 0.04973 0.05096 0.05406 Eigenvalues --- 0.05533 0.09413 0.13627 0.15338 0.16000 Eigenvalues --- 0.16105 0.17342 0.21050 0.25686 0.26456 Eigenvalues --- 0.31407 0.34781 0.34813 0.34813 0.34840 Eigenvalues --- 0.35013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.69171833D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11441 -0.11441 Iteration 1 RMS(Cart)= 0.00061301 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000388 ClnCor: largest displacement from symmetrization is 4.74D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88005 -0.00027 -0.00134 0.00008 -0.00127 2.87879 R2 2.06473 -0.00001 0.00008 -0.00003 0.00004 2.06477 R3 2.06370 -0.00004 0.00010 -0.00019 -0.00009 2.06361 R4 2.06370 -0.00004 0.00010 -0.00019 -0.00009 2.06361 R5 3.48755 0.00041 0.00167 0.00091 0.00257 3.49012 R6 2.05970 -0.00008 -0.00007 -0.00019 -0.00026 2.05944 R7 2.05970 -0.00008 -0.00007 -0.00019 -0.00026 2.05944 R8 2.53932 -0.00002 -0.00018 0.00008 -0.00010 2.53922 A1 1.92098 -0.00017 0.00006 -0.00092 -0.00086 1.92011 A2 1.94225 0.00002 0.00030 -0.00000 0.00030 1.94255 A3 1.94225 0.00002 0.00030 -0.00000 0.00030 1.94255 A4 1.88451 0.00007 -0.00030 0.00045 0.00015 1.88466 A5 1.88451 0.00007 -0.00030 0.00045 0.00015 1.88466 A6 1.88734 -0.00001 -0.00010 0.00007 -0.00003 1.88731 A7 1.90994 -0.00032 0.00074 -0.00198 -0.00124 1.90870 A8 1.93075 0.00010 0.00079 0.00018 0.00097 1.93172 A9 1.93075 0.00010 0.00079 0.00018 0.00097 1.93172 A10 1.89682 0.00006 -0.00148 0.00058 -0.00091 1.89591 A11 1.89682 0.00006 -0.00148 0.00058 -0.00091 1.89591 A12 1.89809 -0.00000 0.00059 0.00049 0.00107 1.89916 A13 1.69428 0.00000 -0.00042 0.00040 -0.00002 1.69426 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.05221 -0.00007 -0.00088 -0.00043 -0.00131 -1.05352 D3 1.05221 0.00007 0.00088 0.00043 0.00131 1.05352 D4 -1.05314 -0.00001 -0.00014 -0.00005 -0.00019 -1.05333 D5 1.03625 -0.00008 -0.00102 -0.00048 -0.00150 1.03475 D6 3.14066 0.00006 0.00074 0.00039 0.00112 -3.14140 D7 1.05314 0.00001 0.00014 0.00005 0.00019 1.05333 D8 -3.14066 -0.00006 -0.00074 -0.00039 -0.00112 3.14140 D9 -1.03625 0.00008 0.00102 0.00048 0.00150 -1.03475 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 1.03148 0.00003 -0.00050 0.00062 0.00013 1.03161 D12 -1.03148 -0.00003 0.00050 -0.00062 -0.00013 -1.03161 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-1.346218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000729 -0.000000 0.016968 2 6 0 0.027407 -0.000000 1.540123 3 16 0 1.780311 0.000000 2.121784 4 1 0 1.517400 0.000000 3.439510 5 1 0 -0.469980 0.886200 1.933746 6 1 0 -0.469980 -0.886200 1.933746 7 1 0 -1.032305 -0.000000 -0.338954 8 1 0 0.497007 0.884215 -0.388462 9 1 0 0.497007 -0.884215 -0.388462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523388 0.000000 3 S 2.756295 1.846890 0.000000 4 H 3.743539 2.414073 1.343698 0.000000 5 H 2.163552 1.089809 2.425802 2.646196 0.000000 6 H 2.163552 1.089809 2.425802 2.646196 1.772399 7 H 1.092630 2.157294 3.737116 4.558265 2.503343 8 H 1.092017 2.172970 2.954664 4.059114 2.515496 9 H 1.092017 2.172970 2.954664 4.059114 3.076050 6 7 8 9 6 H 0.000000 7 H 2.503343 0.000000 8 H 3.076050 1.767225 0.000000 9 H 2.515496 1.767225 1.768431 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518002 0.707536 -0.000000 2 6 0 -0.000000 0.835520 -0.000000 3 16 0 -0.756492 -0.849331 0.000000 4 1 0 -2.040747 -0.454093 0.000000 5 1 0 -0.341133 1.370273 0.886200 6 1 0 -0.341133 1.370273 -0.886200 7 1 0 1.976889 1.699132 -0.000000 8 1 0 1.870993 0.172688 0.884215 9 1 0 1.870993 0.172688 -0.884215 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7021105 5.3728988 4.7971110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.9223099046 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.44D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000222 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.073171482 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078793 0.000000000 -0.000103607 2 6 -0.000225432 0.000000000 0.000073293 3 16 0.000102311 0.000000000 -0.000019168 4 1 0.000002828 0.000000000 0.000008298 5 1 0.000025380 -0.000007594 -0.000008293 6 1 0.000025380 0.000007594 -0.000008293 7 1 -0.000005376 -0.000000000 0.000015877 8 1 -0.000001942 -0.000008709 0.000020947 9 1 -0.000001942 0.000008709 0.000020947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225432 RMS 0.000056734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126096 RMS 0.000033763 Search for a local minimum. Step number 5 out of a maximum of 43 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= -1.60D-06 DEPred=-1.35D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-03 DXNew= 8.4853D-01 1.5340D-02 Trust test= 1.19D+00 RLast= 5.11D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00503 0.04603 0.04982 0.05416 Eigenvalues --- 0.05537 0.09616 0.13621 0.14990 0.16000 Eigenvalues --- 0.16162 0.17573 0.19407 0.23849 0.26459 Eigenvalues --- 0.32476 0.34688 0.34788 0.34813 0.34813 Eigenvalues --- 0.35114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.50431135D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44046 -0.46893 0.02847 Iteration 1 RMS(Cart)= 0.00046116 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87879 0.00004 -0.00022 0.00038 0.00016 2.87895 R2 2.06477 0.00000 -0.00000 0.00002 0.00001 2.06479 R3 2.06361 -0.00002 -0.00006 0.00000 -0.00006 2.06355 R4 2.06361 -0.00002 -0.00006 0.00000 -0.00006 2.06355 R5 3.49012 0.00010 0.00072 -0.00005 0.00067 3.49078 R6 2.05944 -0.00002 -0.00010 0.00001 -0.00009 2.05935 R7 2.05944 -0.00002 -0.00010 0.00001 -0.00009 2.05935 R8 2.53922 0.00001 0.00000 0.00003 0.00003 2.53925 A1 1.92011 -0.00002 -0.00040 0.00030 -0.00010 1.92001 A2 1.94255 -0.00002 0.00006 -0.00018 -0.00012 1.94243 A3 1.94255 -0.00002 0.00006 -0.00018 -0.00012 1.94243 A4 1.88466 0.00002 0.00014 -0.00001 0.00013 1.88478 A5 1.88466 0.00002 0.00014 -0.00001 0.00013 1.88478 A6 1.88731 0.00002 0.00001 0.00009 0.00010 1.88741 A7 1.90870 -0.00013 -0.00073 -0.00010 -0.00083 1.90787 A8 1.93172 0.00003 0.00023 0.00004 0.00027 1.93199 A9 1.93172 0.00003 0.00023 0.00004 0.00027 1.93199 A10 1.89591 0.00003 -0.00003 -0.00004 -0.00007 1.89584 A11 1.89591 0.00003 -0.00003 -0.00004 -0.00007 1.89584 A12 1.89916 -0.00000 0.00032 0.00009 0.00042 1.89958 A13 1.69426 0.00001 0.00009 0.00008 0.00017 1.69443 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05352 -0.00002 -0.00036 -0.00009 -0.00045 -1.05397 D3 1.05352 0.00002 0.00036 0.00009 0.00045 1.05397 D4 -1.05333 0.00000 -0.00005 0.00006 0.00002 -1.05331 D5 1.03475 -0.00002 -0.00041 -0.00002 -0.00043 1.03432 D6 -3.14140 0.00002 0.00031 0.00015 0.00046 -3.14094 D7 1.05333 -0.00000 0.00005 -0.00006 -0.00002 1.05331 D8 3.14140 -0.00002 -0.00031 -0.00015 -0.00046 3.14094 D9 -1.03475 0.00002 0.00041 0.00002 0.00043 -1.03432 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03161 0.00002 0.00018 0.00003 0.00021 1.03182 D12 -1.03161 -0.00002 -0.00018 -0.00003 -0.00021 -1.03182 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-1.243106D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5234 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(1,9) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8469 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3437 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0143 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.9829 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.9829 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3607 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.6794 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.6794 -DE/DX = 0.0 ! ! A10 A(3,2,5) 108.6279 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.6279 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.8136 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0738 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.3623 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.3623 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.3512 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 59.2866 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) -179.9889 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.3512 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 179.9889 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -59.2866 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.1066 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.1066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000729 -0.000000 0.016968 2 6 0 0.027407 -0.000000 1.540123 3 16 0 1.780311 0.000000 2.121784 4 1 0 1.517400 0.000000 3.439510 5 1 0 -0.469980 0.886200 1.933746 6 1 0 -0.469980 -0.886200 1.933746 7 1 0 -1.032305 -0.000000 -0.338954 8 1 0 0.497007 0.884215 -0.388462 9 1 0 0.497007 -0.884215 -0.388462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523388 0.000000 3 S 2.756295 1.846890 0.000000 4 H 3.743539 2.414073 1.343698 0.000000 5 H 2.163552 1.089809 2.425802 2.646196 0.000000 6 H 2.163552 1.089809 2.425802 2.646196 1.772399 7 H 1.092630 2.157294 3.737116 4.558265 2.503343 8 H 1.092017 2.172970 2.954664 4.059114 2.515496 9 H 1.092017 2.172970 2.954664 4.059114 3.076050 6 7 8 9 6 H 0.000000 7 H 2.503343 0.000000 8 H 3.076050 1.767225 0.000000 9 H 2.515496 1.767225 1.768431 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518002 0.707536 0.000000 2 6 0 0.000000 0.835520 0.000000 3 16 0 -0.756492 -0.849331 -0.000000 4 1 0 -2.040747 -0.454093 0.000000 5 1 0 -0.341133 1.370273 0.886200 6 1 0 -0.341133 1.370273 -0.886200 7 1 0 1.976889 1.699132 0.000000 8 1 0 1.870993 0.172688 0.884215 9 1 0 1.870993 0.172688 -0.884215 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7021105 5.3728988 4.7971110 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.84160 -10.20647 -10.17344 -7.92804 -5.89190 Alpha occ. eigenvalues -- -5.88851 -5.88176 -0.80371 -0.70843 -0.60738 Alpha occ. eigenvalues -- -0.46715 -0.46275 -0.39830 -0.37175 -0.37109 Alpha occ. eigenvalues -- -0.32896 -0.23984 Alpha virt. eigenvalues -- -0.01094 0.01324 0.02064 0.03955 0.04057 Alpha virt. eigenvalues -- 0.05773 0.07179 0.07485 0.08031 0.08461 Alpha virt. eigenvalues -- 0.09543 0.11340 0.13031 0.14204 0.15672 Alpha virt. eigenvalues -- 0.17634 0.18621 0.21677 0.23725 0.27147 Alpha virt. eigenvalues -- 0.31162 0.32090 0.33567 0.35784 0.36640 Alpha virt. eigenvalues -- 0.37927 0.39806 0.42148 0.42472 0.45118 Alpha virt. eigenvalues -- 0.52162 0.53256 0.53437 0.58212 0.59194 Alpha virt. eigenvalues -- 0.59490 0.61147 0.65431 0.70029 0.74131 Alpha virt. eigenvalues -- 0.77397 0.78187 0.81019 0.86266 0.90768 Alpha virt. eigenvalues -- 0.91594 1.01912 1.03789 1.14642 1.17745 Alpha virt. eigenvalues -- 1.23516 1.24511 1.30499 1.45162 1.47791 Alpha virt. eigenvalues -- 1.49029 1.59997 1.67139 1.70163 1.73547 Alpha virt. eigenvalues -- 1.73659 1.77499 1.91323 1.94888 2.02503 Alpha virt. eigenvalues -- 2.03553 2.13006 2.14110 2.19955 2.22870 Alpha virt. eigenvalues -- 2.24823 2.27028 2.28341 2.29463 2.30491 Alpha virt. eigenvalues -- 2.38060 2.41327 2.41909 2.47116 2.63246 Alpha virt. eigenvalues -- 2.66380 2.70827 2.73741 2.76715 2.80909 Alpha virt. eigenvalues -- 3.10569 3.16964 3.21129 3.22903 3.29090 Alpha virt. eigenvalues -- 3.35634 3.36983 3.40499 3.45541 3.51637 Alpha virt. eigenvalues -- 3.56176 3.77019 4.19230 4.21202 4.22114 Alpha virt. eigenvalues -- 4.42192 7.93294 17.32853 17.39081 17.57076 Alpha virt. eigenvalues -- 23.84627 23.97742 189.09987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105532 0.163553 0.047031 0.019269 -0.042697 -0.042697 2 C 0.163553 5.075171 0.080749 -0.024261 0.427842 0.427842 3 S 0.047031 0.080749 15.891921 0.269204 -0.052495 -0.052495 4 H 0.019269 -0.024261 0.269204 0.654492 -0.003736 -0.003736 5 H -0.042697 0.427842 -0.052495 -0.003736 0.608355 -0.053752 6 H -0.042697 0.427842 -0.052495 -0.003736 -0.053752 0.608355 7 H 0.396264 -0.030789 0.009063 -0.000284 -0.005335 -0.005335 8 H 0.421205 -0.037787 -0.007139 0.000047 -0.008199 0.007877 9 H 0.421205 -0.037787 -0.007139 0.000047 0.007877 -0.008199 7 8 9 1 C 0.396264 0.421205 0.421205 2 C -0.030789 -0.037787 -0.037787 3 S 0.009063 -0.007139 -0.007139 4 H -0.000284 0.000047 0.000047 5 H -0.005335 -0.008199 0.007877 6 H -0.005335 0.007877 -0.008199 7 H 0.573662 -0.028073 -0.028073 8 H -0.028073 0.554596 -0.032412 9 H -0.028073 -0.032412 0.554596 Mulliken charges: 1 1 C -0.488665 2 C -0.044534 3 S -0.178702 4 H 0.088957 5 H 0.122139 6 H 0.122139 7 H 0.118899 8 H 0.129884 9 H 0.129884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.110000 2 C 0.199745 3 S -0.089745 Electronic spatial extent (au): = 301.3750 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0473 Y= 1.7165 Z= -0.0000 Tot= 1.7171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2030 YY= -28.5489 ZZ= -29.4772 XY= -0.2358 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5400 YY= -0.8058 ZZ= -1.7342 XY= -0.2358 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1375 YYY= 2.5398 ZZZ= -0.0000 XYY= 0.1230 XXY= -0.9752 XXZ= -0.0000 XZZ= 1.6034 YZZ= 2.8807 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.4313 YYYY= -160.4855 ZZZZ= -53.5226 XXXY= -47.7977 XXXZ= -0.0000 YYYX= -48.7880 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.8870 XXZZ= -46.3006 YYZZ= -37.6197 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -20.3958 N-N= 1.069223099046D+02 E-N=-1.345564787855D+03 KE= 4.770669626254D+02 Symmetry A' KE= 4.342284622742D+02 Symmetry A" KE= 4.283850035120D+01 B after Tr= -0.032108 0.000000 -0.022918 Rot= 0.999954 -0.000000 0.009578 -0.000000 Ang= 1.10 deg. Final structure in terms of initial Z-matrix: C C,1,B1 S,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.52338806 B2=1.84689015 B3=1.34369781 B4=1.08980877 B5=1.08980877 B6=1.09262962 B7=1.09201738 B8=1.09201738 A1=109.36066664 A2=97.07381893 A3=110.67939004 A4=110.67939004 A5=110.01431573 A6=111.30001967 A7=111.30001967 D1=180. D2=119.63772366 D3=-119.63772366 D4=180. D5=-60.35115581 D6=60.35115581 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6S1\ESSELMAN\24-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6S ethanethiol\\0,1\C,0.00 07289236,0.,0.0169681662\C,0.0274066057,0.,1.5401226132\S,1.7803108685 ,0.,2.1217839033\H,1.517399573,0.,3.4395097694\H,-0.4699800551,0.88619 97005,1.9337464969\H,-0.4699800551,-0.8861997005,1.9337464969\H,-1.032 3050082,0.,-0.3389537134\H,0.4970068305,0.8842152925,-0.3884618662\H,0 .4970068305,-0.8842152925,-0.3884618662\\Version=ES64L-G16RevC.01\Stat e=1-A'\HF=-478.0731715\RMSD=3.082e-09\RMSF=5.673e-05\Dipole=-0.673713, 0.,0.0499944\Quadrupole=-0.6088976,-1.2893023,1.8982,0.,0.0793449,0.\P G=CS [SG(C2H2S1),X(H4)]\\@ The archive entry for this job was punched. You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 3 minutes 7.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:58:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" ----------------- C2H6S ethanethiol ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0007289236,0.,0.0169681662 C,0,0.0274066057,0.,1.5401226132 S,0,1.7803108685,0.,2.1217839033 H,0,1.517399573,0.,3.4395097694 H,0,-0.4699800551,0.8861997005,1.9337464969 H,0,-0.4699800551,-0.8861997005,1.9337464969 H,0,-1.0323050082,0.,-0.3389537134 H,0,0.4970068305,0.8842152925,-0.3884618662 H,0,0.4970068305,-0.8842152925,-0.3884618662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5234 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8469 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0898 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3437 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.0143 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.3 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.3 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.9829 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.9829 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.1348 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3607 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.6794 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.6794 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 108.6279 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 108.6279 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.8136 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 97.0738 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -60.3623 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 60.3623 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -60.3512 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 59.2866 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) -179.9889 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 60.3512 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) 179.9889 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -59.2866 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.1066 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.1066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000729 -0.000000 0.016968 2 6 0 0.027407 0.000000 1.540123 3 16 0 1.780311 -0.000000 2.121784 4 1 0 1.517400 0.000000 3.439510 5 1 0 -0.469980 0.886200 1.933746 6 1 0 -0.469980 -0.886200 1.933746 7 1 0 -1.032305 -0.000000 -0.338954 8 1 0 0.497007 0.884215 -0.388462 9 1 0 0.497007 -0.884215 -0.388462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523388 0.000000 3 S 2.756295 1.846890 0.000000 4 H 3.743539 2.414073 1.343698 0.000000 5 H 2.163552 1.089809 2.425802 2.646196 0.000000 6 H 2.163552 1.089809 2.425802 2.646196 1.772399 7 H 1.092630 2.157294 3.737116 4.558265 2.503343 8 H 1.092017 2.172970 2.954664 4.059114 2.515496 9 H 1.092017 2.172970 2.954664 4.059114 3.076050 6 7 8 9 6 H 0.000000 7 H 2.503343 0.000000 8 H 3.076050 1.767225 0.000000 9 H 2.515496 1.767225 1.768431 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518002 0.707536 -0.000000 2 6 0 0.000000 0.835520 -0.000000 3 16 0 -0.756492 -0.849331 0.000000 4 1 0 -2.040747 -0.454093 0.000000 5 1 0 -0.341133 1.370273 0.886200 6 1 0 -0.341133 1.370273 -0.886200 7 1 0 1.976889 1.699132 -0.000000 8 1 0 1.870993 0.172688 0.884215 9 1 0 1.870993 0.172688 -0.884215 --------------------------------------------------------------------- Rotational constants (GHZ): 28.7021105 5.3728988 4.7971110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.9223099046 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 1.44D-04 NBF= 85 40 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 85 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395284/Gau-3277989.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=46827170. 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) = -478.073171482 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 125 NOA= 17 NOB= 17 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.28454855D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=46831253. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.65D-15 4.17D-09 XBig12= 3.55D+01 2.40D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.65D-15 4.17D-09 XBig12= 4.85D+00 7.31D-01. 24 vectors produced by pass 2 Test12= 7.65D-15 4.17D-09 XBig12= 1.19D-01 6.45D-02. 24 vectors produced by pass 3 Test12= 7.65D-15 4.17D-09 XBig12= 4.79D-04 3.48D-03. 24 vectors produced by pass 4 Test12= 7.65D-15 4.17D-09 XBig12= 9.08D-07 1.68D-04. 14 vectors produced by pass 5 Test12= 7.65D-15 4.17D-09 XBig12= 9.19D-10 4.79D-06. 4 vectors produced by pass 6 Test12= 7.65D-15 4.17D-09 XBig12= 6.12D-13 1.53D-07. 1 vectors produced by pass 7 Test12= 7.65D-15 4.17D-09 XBig12= 5.72D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 139 with 24 vectors. Isotropic polarizability for W= 0.000000 46.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.84160 -10.20647 -10.17344 -7.92804 -5.89190 Alpha occ. eigenvalues -- -5.88851 -5.88176 -0.80371 -0.70843 -0.60738 Alpha occ. eigenvalues -- -0.46715 -0.46275 -0.39830 -0.37175 -0.37109 Alpha occ. eigenvalues -- -0.32896 -0.23984 Alpha virt. eigenvalues -- -0.01094 0.01324 0.02064 0.03955 0.04057 Alpha virt. eigenvalues -- 0.05773 0.07179 0.07485 0.08031 0.08461 Alpha virt. eigenvalues -- 0.09543 0.11340 0.13031 0.14204 0.15672 Alpha virt. eigenvalues -- 0.17634 0.18621 0.21677 0.23725 0.27147 Alpha virt. eigenvalues -- 0.31162 0.32090 0.33567 0.35784 0.36640 Alpha virt. eigenvalues -- 0.37927 0.39806 0.42148 0.42472 0.45118 Alpha virt. eigenvalues -- 0.52162 0.53256 0.53437 0.58212 0.59194 Alpha virt. eigenvalues -- 0.59490 0.61147 0.65431 0.70029 0.74131 Alpha virt. eigenvalues -- 0.77397 0.78187 0.81019 0.86266 0.90768 Alpha virt. eigenvalues -- 0.91594 1.01912 1.03789 1.14642 1.17745 Alpha virt. eigenvalues -- 1.23516 1.24511 1.30499 1.45162 1.47791 Alpha virt. eigenvalues -- 1.49029 1.59997 1.67139 1.70163 1.73547 Alpha virt. eigenvalues -- 1.73659 1.77499 1.91323 1.94888 2.02503 Alpha virt. eigenvalues -- 2.03553 2.13006 2.14110 2.19955 2.22870 Alpha virt. eigenvalues -- 2.24823 2.27028 2.28341 2.29463 2.30491 Alpha virt. eigenvalues -- 2.38060 2.41327 2.41909 2.47116 2.63246 Alpha virt. eigenvalues -- 2.66380 2.70827 2.73741 2.76715 2.80909 Alpha virt. eigenvalues -- 3.10569 3.16964 3.21129 3.22903 3.29090 Alpha virt. eigenvalues -- 3.35634 3.36983 3.40499 3.45541 3.51637 Alpha virt. eigenvalues -- 3.56176 3.77019 4.19230 4.21202 4.22114 Alpha virt. eigenvalues -- 4.42192 7.93294 17.32853 17.39081 17.57076 Alpha virt. eigenvalues -- 23.84627 23.97742 189.09987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105532 0.163553 0.047031 0.019269 -0.042697 -0.042697 2 C 0.163553 5.075171 0.080749 -0.024261 0.427842 0.427842 3 S 0.047031 0.080749 15.891921 0.269204 -0.052495 -0.052495 4 H 0.019269 -0.024261 0.269204 0.654492 -0.003736 -0.003736 5 H -0.042697 0.427842 -0.052495 -0.003736 0.608355 -0.053752 6 H -0.042697 0.427842 -0.052495 -0.003736 -0.053752 0.608355 7 H 0.396264 -0.030789 0.009063 -0.000284 -0.005335 -0.005335 8 H 0.421205 -0.037787 -0.007139 0.000047 -0.008199 0.007877 9 H 0.421205 -0.037787 -0.007139 0.000047 0.007877 -0.008199 7 8 9 1 C 0.396264 0.421205 0.421205 2 C -0.030789 -0.037787 -0.037787 3 S 0.009063 -0.007139 -0.007139 4 H -0.000284 0.000047 0.000047 5 H -0.005335 -0.008199 0.007877 6 H -0.005335 0.007877 -0.008199 7 H 0.573662 -0.028073 -0.028073 8 H -0.028073 0.554596 -0.032412 9 H -0.028073 -0.032412 0.554596 Mulliken charges: 1 1 C -0.488665 2 C -0.044534 3 S -0.178702 4 H 0.088957 5 H 0.122139 6 H 0.122139 7 H 0.118899 8 H 0.129884 9 H 0.129884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.110000 2 C 0.199745 3 S -0.089745 APT charges: 1 1 C 0.043442 2 C 0.198503 3 S -0.142722 4 H 0.012826 5 H -0.047887 6 H -0.047887 7 H -0.013636 8 H -0.001320 9 H -0.001320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027167 2 C 0.102729 3 S -0.129896 Electronic spatial extent (au): = 301.3750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0473 Y= 1.7165 Z= 0.0000 Tot= 1.7171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2030 YY= -28.5489 ZZ= -29.4772 XY= -0.2358 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5400 YY= -0.8058 ZZ= -1.7342 XY= -0.2358 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1375 YYY= 2.5398 ZZZ= 0.0000 XYY= 0.1230 XXY= -0.9752 XXZ= -0.0000 XZZ= 1.6034 YZZ= 2.8807 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.4313 YYYY= -160.4855 ZZZZ= -53.5226 XXXY= -47.7977 XXXZ= -0.0000 YYYX= -48.7880 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.8870 XXZZ= -46.3006 YYZZ= -37.6197 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.3958 N-N= 1.069223099046D+02 E-N=-1.345564787099D+03 KE= 4.770669622116D+02 Symmetry A' KE= 4.342284620163D+02 Symmetry A" KE= 4.283850019531D+01 Exact polarizability: 49.122 6.493 47.944 0.000 -0.000 41.339 Approx polarizability: 67.006 6.096 68.287 -0.000 -0.000 59.373 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6368 -0.0048 -0.0038 -0.0027 0.2919 5.9570 Low frequencies --- 172.1668 248.2215 301.3408 Diagonal vibrational polarizability: 0.7730508 1.1327965 14.8391954 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 172.1648 248.2212 301.3408 Red. masses -- 1.0693 1.0989 3.1837 Frc consts -- 0.0187 0.0399 0.1703 IR Inten -- 15.4013 1.0958 2.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.00 -0.00 0.02 -0.19 -0.22 -0.00 2 6 0.00 0.00 -0.02 -0.00 0.00 -0.08 -0.15 0.13 0.00 3 16 -0.00 -0.00 -0.04 0.00 0.00 0.02 0.15 0.07 -0.00 4 1 0.00 0.00 0.93 0.00 -0.00 0.31 0.03 -0.31 0.00 5 1 -0.03 -0.01 -0.03 -0.05 0.04 -0.13 -0.10 0.14 0.01 6 1 0.03 0.01 -0.03 0.05 -0.04 -0.13 -0.10 0.14 -0.01 7 1 0.00 0.00 -0.16 0.00 -0.00 0.58 0.15 -0.38 -0.00 8 1 -0.03 0.18 0.15 -0.11 -0.45 -0.21 -0.37 -0.35 -0.01 9 1 0.03 -0.18 0.15 0.11 0.45 -0.21 -0.37 -0.35 0.01 4 5 6 A' A" A' Frequencies -- 653.4950 792.0806 863.6026 Red. masses -- 4.0812 1.1116 1.1602 Frc consts -- 1.0269 0.4109 0.5098 IR Inten -- 1.8287 3.7153 1.3590 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.00 0.00 -0.00 0.03 -0.08 0.04 0.00 2 6 0.07 0.41 -0.00 -0.00 0.00 0.09 0.05 0.01 0.00 3 16 -0.07 -0.17 0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.00 4 1 -0.12 -0.32 -0.00 -0.00 -0.00 0.04 0.30 0.87 -0.00 5 1 0.02 0.32 0.03 -0.34 0.35 -0.25 -0.07 -0.07 0.00 6 1 0.02 0.32 -0.03 0.34 -0.35 -0.25 -0.07 -0.07 -0.00 7 1 0.58 -0.17 0.00 -0.00 0.00 -0.17 0.16 -0.08 -0.00 8 1 -0.15 -0.14 -0.01 0.38 -0.07 -0.17 -0.20 -0.07 -0.01 9 1 -0.15 -0.14 0.01 -0.38 0.07 -0.17 -0.20 -0.07 0.01 7 8 9 A' A" A' Frequencies -- 989.2602 1045.8454 1110.6163 Red. masses -- 1.9503 1.2010 1.7476 Frc consts -- 1.1245 0.7740 1.2701 IR Inten -- 4.1955 0.6278 1.6372 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.07 0.00 0.00 -0.00 -0.07 -0.09 0.14 -0.00 2 6 -0.19 -0.06 -0.00 -0.00 0.00 0.11 0.16 -0.10 0.00 3 16 0.00 0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.03 -0.00 4 1 0.02 0.07 0.00 -0.00 -0.00 0.02 -0.17 -0.49 0.00 5 1 -0.41 -0.18 -0.01 0.27 0.52 -0.10 0.03 -0.18 -0.01 6 1 -0.41 -0.18 0.01 -0.27 -0.52 -0.10 0.03 -0.18 0.01 7 1 0.66 -0.15 -0.00 -0.00 -0.00 0.20 0.43 -0.11 0.00 8 1 -0.02 -0.17 -0.05 -0.32 0.06 0.10 -0.41 -0.18 -0.06 9 1 -0.02 -0.17 0.05 0.32 -0.06 0.10 -0.41 -0.18 0.06 10 11 12 A" A' A' Frequencies -- 1270.6156 1300.8366 1416.9643 Red. masses -- 1.2366 1.2838 1.2222 Frc consts -- 1.1763 1.2800 1.4458 IR Inten -- 0.6973 38.9249 3.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.07 0.00 -0.14 0.00 0.00 2 6 0.00 0.00 -0.08 -0.11 -0.09 -0.00 0.01 0.00 0.00 3 16 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 0.00 0.04 0.09 0.00 -0.01 -0.03 0.00 5 1 0.57 0.17 0.04 0.52 0.41 -0.04 -0.01 -0.04 0.01 6 1 -0.57 -0.17 0.04 0.52 0.41 0.04 -0.01 -0.04 -0.01 7 1 0.00 -0.00 -0.20 0.22 -0.04 -0.00 0.51 -0.28 -0.00 8 1 0.32 -0.11 -0.08 -0.06 -0.10 -0.07 0.52 0.12 -0.17 9 1 -0.32 0.11 -0.08 -0.06 -0.10 0.07 0.52 0.12 0.17 13 14 15 A' A" A' Frequencies -- 1491.4277 1493.9174 1504.4001 Red. masses -- 1.0846 1.0365 1.0507 Frc consts -- 1.4214 1.3630 1.4010 IR Inten -- 2.6940 9.8448 3.3125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.00 0.00 -0.05 0.00 -0.05 -0.00 2 6 0.06 -0.05 -0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 5 1 -0.35 0.42 -0.42 0.05 -0.01 0.00 -0.03 0.11 -0.09 6 1 -0.35 0.42 0.42 -0.05 0.01 0.00 -0.03 0.11 0.09 7 1 -0.08 0.03 0.00 0.00 -0.00 0.70 0.31 -0.17 0.00 8 1 0.06 -0.10 -0.08 0.35 0.36 0.05 -0.17 0.49 0.38 9 1 0.06 -0.10 0.08 -0.35 -0.36 0.05 -0.17 0.49 -0.38 16 17 18 A' A' A' Frequencies -- 2668.0585 3029.1041 3053.8838 Red. masses -- 1.0386 1.0345 1.0577 Frc consts -- 4.3558 5.5924 5.8117 IR Inten -- 4.3326 21.6625 18.4165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.00 0.00 0.00 0.02 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 -0.00 3 16 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.95 -0.30 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 5 1 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.21 0.32 0.58 6 1 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.21 0.32 -0.58 7 1 -0.00 -0.00 -0.00 0.24 0.55 -0.00 -0.07 -0.16 -0.00 8 1 0.00 0.00 -0.00 0.17 -0.28 0.46 0.02 -0.03 0.06 9 1 0.00 0.00 0.00 0.17 -0.28 -0.46 0.02 -0.03 -0.06 19 20 21 A" A' A" Frequencies -- 3085.1327 3090.8438 3110.5902 Red. masses -- 1.1046 1.1000 1.1082 Frc consts -- 6.1946 6.1918 6.3178 IR Inten -- 2.3160 25.7480 23.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.07 -0.00 -0.09 0.00 -0.00 -0.00 -0.06 2 6 0.00 -0.00 0.06 0.01 -0.01 0.00 0.00 -0.00 -0.08 3 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 0.13 -0.20 -0.34 -0.05 0.07 0.12 -0.18 0.27 0.46 6 1 -0.13 0.20 -0.34 -0.05 0.07 -0.12 0.18 -0.27 0.46 7 1 0.00 0.00 -0.02 0.32 0.70 0.00 0.00 0.00 -0.01 8 1 0.18 -0.28 0.45 -0.14 0.19 -0.35 0.14 -0.21 0.34 9 1 -0.18 0.28 0.45 -0.14 0.19 0.35 -0.14 0.21 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 62.01902 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 62.878345 335.897114 376.214187 X 0.782279 -0.622929 0.000000 Y 0.622929 0.782279 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.37748 0.25786 0.23023 Rotational constants (GHZ): 28.70211 5.37290 4.79711 Zero-point vibrational energy 195544.0 (Joules/Mol) 46.73613 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.71 357.13 433.56 940.23 1139.63 (Kelvin) 1242.53 1423.32 1504.74 1597.93 1828.13 1871.61 2038.70 2145.83 2149.41 2164.50 3838.74 4358.21 4393.86 4438.82 4447.03 4475.45 Zero-point correction= 0.074479 (Hartree/Particle) Thermal correction to Energy= 0.079239 Thermal correction to Enthalpy= 0.080183 Thermal correction to Gibbs Free Energy= 0.047620 Sum of electronic and zero-point Energies= -477.998693 Sum of electronic and thermal Energies= -477.993933 Sum of electronic and thermal Enthalpies= -477.992989 Sum of electronic and thermal Free Energies= -478.025552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.723 15.041 68.535 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.294 Rotational 0.889 2.981 23.589 Vibrational 47.946 9.079 6.652 Vibration 1 0.626 1.877 2.412 Vibration 2 0.662 1.766 1.743 Vibration 3 0.693 1.671 1.409 Q Log10(Q) Ln(Q) Total Bot 0.124871D-21 -21.903539 -50.434763 Total V=0 0.226093D+13 12.354287 28.446798 Vib (Bot) 0.203846D-33 -33.690697 -77.575697 Vib (Bot) 1 0.116971D+01 0.068078 0.156755 Vib (Bot) 2 0.786941D+00 -0.104058 -0.239602 Vib (Bot) 3 0.630624D+00 -0.200229 -0.461045 Vib (V=0) 0.369087D+01 0.567129 1.305863 Vib (V=0) 1 0.177209D+01 0.248486 0.572161 Vib (V=0) 2 0.143235D+01 0.156049 0.359316 Vib (V=0) 3 0.130479D+01 0.115541 0.266042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191973D+08 7.283241 16.770283 Rotational 0.319093D+05 4.503917 10.370652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078779 0.000000000 -0.000103619 2 6 -0.000225426 0.000000000 0.000073310 3 16 0.000102301 0.000000000 -0.000019147 4 1 0.000002833 -0.000000000 0.000008277 5 1 0.000025381 -0.000007597 -0.000008294 6 1 0.000025381 0.000007597 -0.000008294 7 1 -0.000005367 0.000000000 0.000015877 8 1 -0.000001941 -0.000008706 0.000020945 9 1 -0.000001941 0.000008706 0.000020945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225426 RMS 0.000056733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126094 RMS 0.000033763 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00194 0.00296 0.04314 0.04516 0.04533 Eigenvalues --- 0.04968 0.08548 0.11099 0.12248 0.12967 Eigenvalues --- 0.15570 0.16488 0.18667 0.23998 0.26373 Eigenvalues --- 0.29906 0.33117 0.33203 0.33343 0.34058 Eigenvalues --- 0.34386 Angle between quadratic step and forces= 35.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052855 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87879 0.00004 0.00000 0.00024 0.00024 2.87902 R2 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R3 2.06361 -0.00002 0.00000 -0.00007 -0.00007 2.06355 R4 2.06361 -0.00002 0.00000 -0.00007 -0.00007 2.06355 R5 3.49012 0.00010 0.00000 0.00070 0.00070 3.49082 R6 2.05944 -0.00002 0.00000 -0.00011 -0.00011 2.05933 R7 2.05944 -0.00002 0.00000 -0.00011 -0.00011 2.05933 R8 2.53922 0.00001 0.00000 0.00004 0.00004 2.53926 A1 1.92011 -0.00002 0.00000 -0.00004 -0.00004 1.92007 A2 1.94255 -0.00002 0.00000 -0.00020 -0.00020 1.94235 A3 1.94255 -0.00002 0.00000 -0.00020 -0.00020 1.94235 A4 1.88466 0.00002 0.00000 0.00015 0.00015 1.88481 A5 1.88466 0.00002 0.00000 0.00015 0.00015 1.88481 A6 1.88731 0.00002 0.00000 0.00017 0.00017 1.88748 A7 1.90870 -0.00013 0.00000 -0.00091 -0.00091 1.90779 A8 1.93172 0.00003 0.00000 0.00027 0.00027 1.93199 A9 1.93172 0.00003 0.00000 0.00027 0.00027 1.93199 A10 1.89591 0.00003 0.00000 -0.00005 -0.00005 1.89587 A11 1.89591 0.00003 0.00000 -0.00005 -0.00005 1.89587 A12 1.89916 -0.00000 0.00000 0.00047 0.00047 1.89962 A13 1.69426 0.00001 0.00000 0.00020 0.00020 1.69446 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05352 -0.00002 0.00000 -0.00047 -0.00047 -1.05399 D3 1.05352 0.00002 0.00000 0.00047 0.00047 1.05399 D4 -1.05333 0.00000 0.00000 0.00003 0.00003 -1.05329 D5 1.03475 -0.00002 0.00000 -0.00044 -0.00044 1.03431 D6 -3.14140 0.00002 0.00000 0.00050 0.00050 -3.14090 D7 1.05333 -0.00000 0.00000 -0.00003 -0.00003 1.05329 D8 3.14140 -0.00002 0.00000 -0.00050 -0.00050 3.14090 D9 -1.03475 0.00002 0.00000 0.00044 0.00044 -1.03431 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03161 0.00002 0.00000 0.00025 0.00025 1.03186 D12 -1.03161 -0.00002 0.00000 -0.00025 -0.00025 -1.03186 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.466697D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5234 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(1,9) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8469 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0898 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3437 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.0143 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.9829 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.9829 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1348 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3607 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 110.6794 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.6794 -DE/DX = 0.0 ! ! A10 A(3,2,5) 108.6279 -DE/DX = 0.0 ! ! A11 A(3,2,6) 108.6279 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.8136 -DE/DX = 0.0 ! ! A13 A(2,3,4) 97.0738 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.3623 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.3623 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.3512 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 59.2866 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) -179.9889 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.3512 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) 179.9889 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -59.2866 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.1066 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.1066 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.675566D+00 0.171712D+01 0.572768D+01 x -0.673713D+00 -0.171241D+01 -0.571198D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.499947D-01 0.127074D+00 0.423873D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.461354D+02 0.683656D+01 0.760669D+01 aniso 0.133890D+02 0.198404D+01 0.220754D+01 xx 0.492670D+02 0.730062D+01 0.812304D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.413394D+02 0.612587D+01 0.681595D+01 zx 0.647808D+01 0.959952D+00 0.106809D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.477996D+02 0.708318D+01 0.788110D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.03207920 -0.00000000 0.00099927 6 2.90626214 -0.00000000 0.16373365 16 4.24756827 -0.00000000 -3.05834820 1 6.69411358 -0.00000000 -2.37859927 1 3.57850542 1.67467473 1.15612827 1 3.57850542 -1.67467473 1.15612827 1 -0.78313879 -0.00000000 1.89802268 1 -0.66256836 1.67092474 -0.99095692 1 -0.66256836 -1.67092474 -0.99095692 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.675566D+00 0.171712D+01 0.572768D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.675566D+00 0.171712D+01 0.572768D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.461354D+02 0.683656D+01 0.760669D+01 aniso 0.133890D+02 0.198404D+01 0.220754D+01 xx 0.487639D+02 0.722606D+01 0.804008D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.413394D+02 0.612587D+01 0.681595D+01 zx -0.651542D+01 -0.965486D+00 -0.107425D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.483028D+02 0.715774D+01 0.796406D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6S1\ESSELMAN\24-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6S ethanethiol\\0,1\C,0.0007289236,0.,0.0169681662\C,0 .0274066057,0.,1.5401226132\S,1.7803108685,0.,2.1217839033\H,1.5173995 73,0.,3.4395097694\H,-0.4699800551,0.8861997005,1.9337464969\H,-0.4699 800551,-0.8861997005,1.9337464969\H,-1.0323050082,0.,-0.3389537134\H,0 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THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 2 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:59:06 2026.