Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/388572/Gau-21818.inp" -scrdir="/scratch/webmo-13362/388572/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21819. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Jun-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ----------------------------- C2H6OS DMSO dimethylsulfoxide ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.79 B2 1.79 B3 1.09 B4 1.09 B5 1.09 B6 1.75 B7 1.09 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 -180. D2 -60. D3 60. D4 120. D5 180. D6 -60. D7 60. 8 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.79 estimate D2E/DX2 ! ! R6 R(2,7) 1.75 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 46 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 16 0 0.000000 0.000000 1.790000 3 6 0 1.687628 0.000000 2.386667 4 1 0 1.687628 0.000000 3.476667 5 1 0 2.201459 -0.889981 2.023333 6 1 0 2.201459 0.889981 2.023333 7 8 0 -0.824958 1.428869 2.373333 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.790000 0.000000 3 C 2.923058 1.790000 0.000000 4 H 3.864622 2.385987 1.090000 0.000000 5 H 3.119674 2.385987 1.090000 1.779963 0.000000 6 H 3.119674 2.385987 1.090000 1.779963 1.779963 7 O 2.890490 1.750000 2.890490 3.093881 3.828677 8 H 1.090000 2.385987 3.864622 4.703020 4.112842 9 H 1.090000 2.385987 3.119674 4.112842 3.422358 10 H 1.090000 2.385987 3.119674 4.112842 2.923058 6 7 8 9 10 6 H 0.000000 7 O 3.093881 0.000000 8 H 4.112842 3.093881 0.000000 9 H 2.923058 3.093881 1.779963 0.000000 10 H 3.422358 3.828677 1.779963 1.779963 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.272166 -0.753030 1.461529 2 16 0 0.272166 0.280427 0.000000 3 6 0 0.272166 -0.753030 -1.461529 4 1 0 0.272166 -0.123718 -2.351510 5 1 0 1.162147 -1.382342 -1.461529 6 1 0 -0.617816 -1.382342 -1.461529 7 8 0 -1.156703 1.290790 0.000000 8 1 0 0.272166 -0.123718 2.351510 9 1 0 -0.617816 -1.382342 1.461529 10 1 0 1.162147 -1.382342 1.461529 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3776329 6.2458491 3.6002589 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 174.8089014058 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 7.57D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.147398981 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.97191 -19.09165 -10.23118 -10.23117 -8.02242 Alpha occ. eigenvalues -- -5.98636 -5.98569 -5.97882 -0.90304 -0.79925 Alpha occ. eigenvalues -- -0.74455 -0.61922 -0.47257 -0.47027 -0.46345 Alpha occ. eigenvalues -- -0.44185 -0.41866 -0.36774 -0.30895 -0.22540 Alpha occ. eigenvalues -- -0.20045 Alpha virt. eigenvalues -- 0.01029 0.04909 0.06389 0.07749 0.11856 Alpha virt. eigenvalues -- 0.13011 0.13629 0.14080 0.16373 0.34999 Alpha virt. eigenvalues -- 0.36812 0.37867 0.40430 0.44785 0.48016 Alpha virt. eigenvalues -- 0.55790 0.57672 0.63304 0.71444 0.77133 Alpha virt. eigenvalues -- 0.77541 0.81991 0.84447 0.84602 0.86753 Alpha virt. eigenvalues -- 0.87872 0.88036 0.89219 0.94660 1.00720 Alpha virt. eigenvalues -- 1.01554 1.07425 1.09390 1.24270 1.24311 Alpha virt. eigenvalues -- 1.45713 1.63674 1.65720 1.73838 1.74825 Alpha virt. eigenvalues -- 1.90115 1.90280 1.96882 1.97391 2.07914 Alpha virt. eigenvalues -- 2.19404 2.19910 2.21603 2.22037 2.23678 Alpha virt. eigenvalues -- 2.42649 3.65668 3.91438 4.17666 4.17837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.588874 0.009489 0.010272 0.003013 0.000421 -0.009982 2 S 0.009489 15.180942 0.009489 -0.035337 -0.000135 -0.013313 3 C 0.010272 0.009489 5.588874 0.385047 0.319320 0.338758 4 H 0.003013 -0.035337 0.385047 0.470391 -0.023335 -0.025922 5 H 0.000421 -0.000135 0.319320 -0.023335 0.545031 -0.026854 6 H -0.009982 -0.013313 0.338758 -0.025922 -0.026854 0.532448 7 O -0.030528 0.266756 -0.030528 0.000181 0.001101 0.000656 8 H 0.385047 -0.035337 0.003013 -0.000027 -0.000056 -0.000112 9 H 0.338758 -0.013313 -0.009982 -0.000112 -0.000015 0.004789 10 H 0.319320 -0.000135 0.000421 -0.000056 0.000661 -0.000015 7 8 9 10 1 C -0.030528 0.385047 0.338758 0.319320 2 S 0.266756 -0.035337 -0.013313 -0.000135 3 C -0.030528 0.003013 -0.009982 0.000421 4 H 0.000181 -0.000027 -0.000112 -0.000056 5 H 0.001101 -0.000056 -0.000015 0.000661 6 H 0.000656 -0.000112 0.004789 -0.000015 7 O 8.411083 0.000181 0.000656 0.001101 8 H 0.000181 0.470391 -0.025922 -0.023335 9 H 0.000656 -0.025922 0.532448 -0.026854 10 H 0.001101 -0.023335 -0.026854 0.545031 Mulliken charges: 1 1 C -0.614684 2 S 0.630894 3 C -0.614684 4 H 0.226158 5 H 0.183861 6 H 0.199547 7 O -0.620657 8 H 0.226158 9 H 0.199547 10 H 0.183861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005118 2 S 0.630894 3 C -0.005118 7 O -0.620657 Electronic spatial extent (au): = 395.7234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7931 Y= -4.3715 Z= 0.0000 Tot= 5.1876 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1959 YY= -35.0093 ZZ= -26.4402 XY= 2.4994 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9807 YY= -2.7942 ZZ= 5.7750 XY= 2.4994 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9240 YYY= -4.1631 ZZZ= 0.0000 XYY= 3.2141 XXY= -5.3025 XXZ= 0.0000 XZZ= 1.3286 YZZ= 0.4519 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.8568 YYYY= -170.7756 ZZZZ= -219.0600 XXXY= 31.9016 XXXZ= 0.0000 YYYX= 35.5454 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -44.5603 XXZZ= -57.8273 YYZZ= -67.5540 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.9276 N-N= 1.748089014058D+02 E-N=-1.656958542450D+03 KE= 5.502011689558D+02 Symmetry A' KE= 4.689951065962D+02 Symmetry A" KE= 8.120606235961D+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 0.021075323 0.012063844 -0.009223879 2 16 -0.087496819 0.048916200 0.061869594 3 6 0.015721464 0.012063844 -0.016795379 4 1 -0.006682826 0.000235368 -0.000039685 5 1 0.000732737 -0.003607504 -0.001184540 6 1 0.005135639 0.002780258 0.001933986 7 8 0.052455135 -0.071860130 -0.037091381 8 1 -0.002190193 0.000235368 0.006313857 9 1 -0.000111500 0.002780258 -0.005486589 10 1 0.001361041 -0.003607504 -0.000295984 ------------------------------------------------------------------- Cartesian Forces: Max 0.087496819 RMS 0.028700829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095765667 RMS 0.018400691 Search for a local minimum. Step number 1 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.00503 0.03911 0.07390 0.07390 Eigenvalues --- 0.07390 0.07390 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16181 0.25000 Eigenvalues --- 0.26921 0.26921 0.30487 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-4.39839200D-02 EMin= 5.02582217D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.08520075 RMS(Int)= 0.00876162 Iteration 2 RMS(Cart)= 0.01069080 RMS(Int)= 0.00297105 Iteration 3 RMS(Cart)= 0.00001658 RMS(Int)= 0.00297100 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00297100 ClnCor: largest displacement from symmetrization is 5.72D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 0.00869 0.00000 0.02364 0.02364 3.40625 R2 2.05980 -0.00004 0.00000 -0.00009 -0.00009 2.05972 R3 2.05980 0.00405 0.00000 0.00879 0.00879 2.06859 R4 2.05980 0.00369 0.00000 0.00801 0.00801 2.06781 R5 3.38261 0.00869 0.00000 0.02364 0.02364 3.40625 R6 3.30702 -0.09577 0.00000 -0.23385 -0.23385 3.07317 R7 2.05980 -0.00004 0.00000 -0.00009 -0.00009 2.05972 R8 2.05980 0.00369 0.00000 0.00801 0.00801 2.06781 R9 2.05980 0.00405 0.00000 0.00879 0.00879 2.06859 A1 1.91063 -0.01173 0.00000 -0.05325 -0.05324 1.85740 A2 1.91063 0.00898 0.00000 0.04077 0.04079 1.95143 A3 1.91063 -0.00063 0.00000 -0.00165 -0.00207 1.90856 A4 1.91063 0.00057 0.00000 0.00040 0.00088 1.91151 A5 1.91063 0.00350 0.00000 0.00807 0.00758 1.91821 A6 1.91063 -0.00069 0.00000 0.00564 0.00527 1.91590 A7 1.91063 -0.03999 0.00000 -0.14794 -0.15379 1.75685 A8 1.91063 0.00533 0.00000 -0.03265 -0.04292 1.86771 A9 1.91063 0.00533 0.00000 -0.03265 -0.04292 1.86771 A10 1.91063 -0.01173 0.00000 -0.05325 -0.05324 1.85740 A11 1.91063 -0.00063 0.00000 -0.00165 -0.00207 1.90856 A12 1.91063 0.00898 0.00000 0.04077 0.04079 1.95143 A13 1.91063 0.00350 0.00000 0.00807 0.00758 1.91821 A14 1.91063 0.00057 0.00000 0.00040 0.00088 1.91151 A15 1.91063 -0.00069 0.00000 0.00564 0.00527 1.91590 D1 3.14159 0.00638 0.00000 0.06622 0.06421 -3.07738 D2 -1.04720 -0.00831 0.00000 -0.08435 -0.08154 -1.12873 D3 -1.04720 0.00539 0.00000 0.05908 0.05632 -0.99088 D4 1.04720 -0.00930 0.00000 -0.09149 -0.08942 0.95777 D5 1.04720 0.00966 0.00000 0.08995 0.08748 1.13467 D6 3.14159 -0.00503 0.00000 -0.06062 -0.05827 3.08332 D7 3.14159 -0.00638 0.00000 -0.06622 -0.06421 3.07738 D8 -1.04720 -0.00966 0.00000 -0.08995 -0.08748 -1.13467 D9 1.04720 -0.00539 0.00000 -0.05908 -0.05632 0.99088 D10 1.04720 0.00831 0.00000 0.08435 0.08154 1.12873 D11 3.14159 0.00503 0.00000 0.06062 0.05827 -3.08332 D12 -1.04720 0.00930 0.00000 0.09149 0.08942 -0.95777 Item Value Threshold Converged? Maximum Force 0.095766 0.000450 NO RMS Force 0.018401 0.000300 NO Maximum Displacement 0.193965 0.001800 NO RMS Displacement 0.094124 0.001200 NO Predicted change in Energy=-2.452630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042967 0.011566 0.060342 2 16 0 -0.094165 -0.049704 1.856585 3 6 0 1.645060 0.011566 2.326043 4 1 0 1.669190 0.046267 3.415177 5 1 0 2.148590 -0.892679 1.970861 6 1 0 2.144744 0.897155 1.920692 7 8 0 -0.764711 1.353954 2.330732 8 1 0 -0.975835 0.046267 -0.325453 9 1 0 0.591697 0.897155 -0.275648 10 1 0 0.545679 -0.892679 -0.295997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.802512 0.000000 3 C 2.774906 1.802512 0.000000 4 H 3.728368 2.355386 1.089954 0.000000 5 H 2.983520 2.398670 1.094237 1.788154 0.000000 6 H 2.943236 2.431742 1.094652 1.784279 1.790542 7 O 2.758446 1.626254 2.758446 2.968154 3.696510 8 H 1.089954 2.355386 3.728368 4.581318 3.989576 9 H 1.094652 2.431742 2.943236 3.937918 3.267143 10 H 1.094237 2.398670 2.983520 3.989576 2.776323 6 7 8 9 10 6 H 0.000000 7 O 2.973504 0.000000 8 H 3.937918 2.968154 0.000000 9 H 2.689956 2.973504 1.784279 0.000000 10 H 3.267143 3.696510 1.788154 1.790542 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.274431 -0.768585 1.387453 2 16 0 0.274431 0.382078 0.000000 3 6 0 0.274431 -0.768585 -1.387453 4 1 0 0.207345 -0.162186 -2.290659 5 1 0 1.210203 -1.335757 -1.388162 6 1 0 -0.575717 -1.456849 -1.344978 7 8 0 -1.170965 1.127419 0.000000 8 1 0 0.207345 -0.162186 2.290659 9 1 0 -0.575717 -1.456849 1.344978 10 1 0 1.210203 -1.335757 1.388162 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6077601 6.5807854 3.9390039 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.0588236798 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.67D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.000000 0.000000 -0.027685 Ang= -3.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.177079083 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0053 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 0.007376974 0.000815087 -0.007520367 2 16 -0.042791167 0.057287735 0.030257924 3 6 0.009549261 0.000815087 -0.004448289 4 1 0.000092284 -0.000070809 0.001265850 5 1 0.000512285 -0.001165423 0.000746521 6 1 -0.001842003 0.000954663 0.000267765 7 8 0.029664575 -0.058354772 -0.020976022 8 1 -0.001162693 -0.000070809 -0.000508956 9 1 -0.000866452 0.000954663 0.001647402 10 1 -0.000533065 -0.001165423 -0.000731827 ------------------------------------------------------------------- Cartesian Forces: Max 0.058354772 RMS 0.019142788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068714261 RMS 0.011860113 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.97D-02 DEPred=-2.45D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1946D+00 Trust test= 1.21D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.06733 0.07154 0.07308 Eigenvalues --- 0.07705 0.07907 0.12816 0.13455 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.18295 Eigenvalues --- 0.26921 0.27028 0.27625 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35107 RFO step: Lambda=-1.63255467D-02 EMin= 5.02582217D-03 Quartic linear search produced a step of 0.60124. Iteration 1 RMS(Cart)= 0.06004244 RMS(Int)= 0.03068505 Iteration 2 RMS(Cart)= 0.02737807 RMS(Int)= 0.00165099 Iteration 3 RMS(Cart)= 0.00015561 RMS(Int)= 0.00164133 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00164133 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164133 ClnCor: largest displacement from symmetrization is 5.45D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40625 0.00747 0.01422 0.03116 0.04537 3.45163 R2 2.05972 0.00126 -0.00005 0.00574 0.00568 2.06540 R3 2.06859 -0.00017 0.00529 -0.00459 0.00070 2.06929 R4 2.06781 0.00096 0.00481 0.00082 0.00563 2.07344 R5 3.40625 0.00747 0.01422 0.03116 0.04537 3.45163 R6 3.07317 -0.06871 -0.14060 -0.24204 -0.38264 2.69053 R7 2.05972 0.00126 -0.00005 0.00574 0.00568 2.06540 R8 2.06781 0.00096 0.00481 0.00082 0.00563 2.07344 R9 2.06859 -0.00017 0.00529 -0.00459 0.00070 2.06929 A1 1.85740 0.00007 -0.03201 0.03901 0.00692 1.86432 A2 1.95143 -0.00266 0.02453 -0.05579 -0.03124 1.92019 A3 1.90856 0.00126 -0.00124 0.01392 0.01241 1.92097 A4 1.91151 0.00039 0.00053 0.00057 0.00133 1.91284 A5 1.91821 -0.00055 0.00456 -0.00297 0.00119 1.91940 A6 1.91590 0.00144 0.00317 0.00631 0.00931 1.92521 A7 1.75685 -0.01301 -0.09246 0.01406 -0.08181 1.67503 A8 1.86771 0.00163 -0.02580 0.06405 0.03270 1.90041 A9 1.86771 0.00163 -0.02580 0.06405 0.03270 1.90041 A10 1.85740 0.00007 -0.03201 0.03901 0.00692 1.86432 A11 1.90856 0.00126 -0.00124 0.01392 0.01241 1.92097 A12 1.95143 -0.00266 0.02453 -0.05579 -0.03124 1.92019 A13 1.91821 -0.00055 0.00456 -0.00297 0.00119 1.91940 A14 1.91151 0.00039 0.00053 0.00057 0.00133 1.91284 A15 1.91590 0.00144 0.00317 0.00631 0.00931 1.92521 D1 -3.07738 0.00176 0.03861 -0.02745 0.01004 -3.06734 D2 -1.12873 -0.00119 -0.04902 0.06910 0.02172 -1.10702 D3 -0.99088 0.00077 0.03386 -0.03385 -0.00153 -0.99240 D4 0.95777 -0.00217 -0.05377 0.06270 0.01015 0.96792 D5 1.13467 0.00171 0.05259 -0.05318 -0.00206 1.13261 D6 3.08332 -0.00124 -0.03503 0.04337 0.00962 3.09294 D7 3.07738 -0.00176 -0.03861 0.02745 -0.01004 3.06734 D8 -1.13467 -0.00171 -0.05259 0.05318 0.00206 -1.13261 D9 0.99088 -0.00077 -0.03386 0.03385 0.00153 0.99240 D10 1.12873 0.00119 0.04902 -0.06910 -0.02172 1.10702 D11 -3.08332 0.00124 0.03503 -0.04337 -0.00962 -3.09294 D12 -0.95777 0.00217 0.05377 -0.06270 -0.01015 -0.96792 Item Value Threshold Converged? Maximum Force 0.068714 0.000450 NO RMS Force 0.011860 0.000300 NO Maximum Displacement 0.228396 0.001800 NO RMS Displacement 0.072742 0.001200 NO Predicted change in Energy=-1.768584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058040 0.020179 0.086888 2 16 0 -0.156478 -0.000999 1.900647 3 6 0 1.625056 0.020179 2.302983 4 1 0 1.702728 0.088015 3.391069 5 1 0 2.101654 -0.902951 1.950035 6 1 0 2.102300 0.893146 1.845557 7 8 0 -0.736213 1.233092 2.310581 8 1 0 -0.941926 0.088015 -0.349037 9 1 0 0.648387 0.893146 -0.210586 10 1 0 0.549669 -0.902951 -0.244804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.826523 0.000000 3 C 2.714151 1.826523 0.000000 4 H 3.691505 2.384518 1.092962 0.000000 5 H 2.915449 2.432102 1.097218 1.793805 0.000000 6 H 2.834428 2.429940 1.095021 1.787876 1.799133 7 O 2.654582 1.423770 2.654582 2.902944 3.570177 8 H 1.092962 2.384518 3.691505 4.580675 3.940955 9 H 1.095021 2.429940 2.834428 3.838201 3.163263 10 H 1.097218 2.432102 2.915449 3.940955 2.688118 6 7 8 9 10 6 H 0.000000 7 O 2.896371 0.000000 8 H 3.838201 2.902944 0.000000 9 H 2.518251 2.896371 1.787876 0.000000 10 H 3.163263 3.570177 1.793805 1.799133 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.237652 -0.797248 1.357075 2 16 0 0.237652 0.425263 0.000000 3 6 0 0.237652 -0.797248 -1.357075 4 1 0 0.160041 -0.233720 -2.290337 5 1 0 1.170914 -1.374083 -1.344059 6 1 0 -0.623859 -1.466036 -1.259125 7 8 0 -1.008555 1.113805 0.000000 8 1 0 0.160041 -0.233720 2.290337 9 1 0 -0.623859 -1.466036 1.259125 10 1 0 1.170914 -1.374083 1.344059 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0526073 6.9104972 4.1510848 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.3072430896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.39D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.000000 0.000000 0.020133 Ang= 2.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.178717933 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0046 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 0.003275636 0.000338144 -0.004657136 2 16 0.034096653 -0.095824382 -0.024109975 3 6 0.005482668 0.000338144 -0.001535920 4 1 0.000624430 -0.000340396 0.000027724 5 1 -0.001072622 0.001246479 0.001038598 6 1 0.000480584 0.000411319 0.000797787 7 8 -0.041140647 0.092513292 0.029090831 8 1 0.000182005 -0.000340396 -0.000597959 9 1 -0.000591966 0.000411319 -0.000719028 10 1 -0.001336740 0.001246479 0.000665079 ------------------------------------------------------------------- Cartesian Forces: Max 0.095824382 RMS 0.027141261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105323456 RMS 0.017625927 Search for a local minimum. Step number 3 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.64D-03 DEPred=-1.77D-02 R= 9.27D-02 Trust test= 9.27D-02 RLast= 4.04D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.06958 0.07277 0.07532 Eigenvalues --- 0.07686 0.07862 0.12501 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17739 0.24696 Eigenvalues --- 0.26921 0.27312 0.34798 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.35081 0.47725 RFO step: Lambda=-2.01532619D-03 EMin= 5.02582217D-03 Quartic linear search produced a step of -0.42265. Iteration 1 RMS(Cart)= 0.04876840 RMS(Int)= 0.00116141 Iteration 2 RMS(Cart)= 0.00137898 RMS(Int)= 0.00018896 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00018895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018895 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45163 0.00547 -0.01918 0.03625 0.01707 3.46870 R2 2.06540 0.00005 -0.00240 0.00303 0.00063 2.06603 R3 2.06929 0.00020 -0.00030 -0.00004 -0.00034 2.06895 R4 2.07344 -0.00185 -0.00238 -0.00080 -0.00318 2.07026 R5 3.45163 0.00547 -0.01918 0.03625 0.01707 3.46870 R6 2.69053 0.10532 0.16172 0.00654 0.16826 2.85879 R7 2.06540 0.00005 -0.00240 0.00303 0.00063 2.06603 R8 2.07344 -0.00185 -0.00238 -0.00080 -0.00318 2.07026 R9 2.06929 0.00020 -0.00030 -0.00004 -0.00034 2.06895 A1 1.86432 0.00063 -0.00293 0.00619 0.00329 1.86761 A2 1.92019 0.00105 0.01320 -0.02053 -0.00733 1.91285 A3 1.92097 -0.00055 -0.00524 0.00987 0.00463 1.92560 A4 1.91284 -0.00075 -0.00056 -0.00646 -0.00701 1.90583 A5 1.91940 -0.00059 -0.00050 -0.00129 -0.00176 1.91764 A6 1.92521 0.00021 -0.00394 0.01182 0.00787 1.93308 A7 1.67503 -0.00224 0.03458 -0.05477 -0.02057 1.65446 A8 1.90041 -0.00076 -0.01382 0.00142 -0.01303 1.88738 A9 1.90041 -0.00076 -0.01382 0.00142 -0.01303 1.88738 A10 1.86432 0.00063 -0.00293 0.00619 0.00329 1.86761 A11 1.92097 -0.00055 -0.00524 0.00987 0.00463 1.92560 A12 1.92019 0.00105 0.01320 -0.02053 -0.00733 1.91285 A13 1.91940 -0.00059 -0.00050 -0.00129 -0.00176 1.91764 A14 1.91284 -0.00075 -0.00056 -0.00646 -0.00701 1.90583 A15 1.92521 0.00021 -0.00394 0.01182 0.00787 1.93308 D1 -3.06734 0.00057 -0.00424 0.07812 0.07371 -2.99364 D2 -1.10702 -0.00138 -0.00918 0.05742 0.04840 -1.05861 D3 -0.99240 0.00062 0.00065 0.06279 0.06326 -0.92915 D4 0.96792 -0.00133 -0.00429 0.04209 0.03795 1.00587 D5 1.13261 0.00121 0.00087 0.07057 0.07130 1.20391 D6 3.09294 -0.00074 -0.00407 0.04987 0.04599 3.13893 D7 3.06734 -0.00057 0.00424 -0.07812 -0.07371 2.99364 D8 -1.13261 -0.00121 -0.00087 -0.07057 -0.07130 -1.20391 D9 0.99240 -0.00062 -0.00065 -0.06279 -0.06326 0.92915 D10 1.10702 0.00138 0.00918 -0.05742 -0.04840 1.05861 D11 -3.09294 0.00074 0.00407 -0.04987 -0.04599 -3.13893 D12 -0.96792 0.00133 0.00429 -0.04209 -0.03795 -1.00587 Item Value Threshold Converged? Maximum Force 0.105323 0.000450 NO RMS Force 0.017626 0.000300 NO Maximum Displacement 0.105234 0.001800 NO RMS Displacement 0.048880 0.001200 NO Predicted change in Energy=-1.096468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068798 0.014448 0.086623 2 16 0 -0.164118 -0.054161 1.906049 3 6 0 1.628892 0.014448 2.292929 4 1 0 1.717903 0.138259 3.375539 5 1 0 2.121010 -0.913819 1.982544 6 1 0 2.079544 0.878281 1.793542 7 8 0 -0.791900 1.248691 2.349958 8 1 0 -0.922226 0.138259 -0.358168 9 1 0 0.689842 0.878281 -0.171793 10 1 0 0.525471 -0.913819 -0.273889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.835557 0.000000 3 C 2.702162 1.835557 0.000000 4 H 3.681283 2.395502 1.093297 0.000000 5 H 2.944107 2.442678 1.095535 1.791591 0.000000 6 H 2.775406 2.432309 1.094844 1.783572 1.802516 7 O 2.717875 1.512808 2.717875 2.929844 3.646435 8 H 1.093297 2.395502 3.681283 4.572838 3.980840 9 H 1.094844 2.432309 2.775406 3.766711 3.146591 10 H 1.095535 2.442678 2.944107 3.980840 2.763554 6 7 8 9 10 6 H 0.000000 7 O 2.948219 0.000000 8 H 3.766711 2.929844 0.000000 9 H 2.407034 2.948219 1.783572 0.000000 10 H 3.146591 3.646435 1.791591 1.802516 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.256893 -0.809814 1.351081 2 16 0 0.256893 0.432704 0.000000 3 6 0 0.256893 -0.809814 -1.351081 4 1 0 0.102770 -0.265125 -2.286419 5 1 0 1.215825 -1.338684 -1.381777 6 1 0 -0.569385 -1.512788 -1.203517 7 8 0 -1.086427 1.128463 0.000000 8 1 0 0.102770 -0.265125 2.286419 9 1 0 -0.569385 -1.512788 1.203517 10 1 0 1.215825 -1.338684 1.381777 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8546825 6.6347066 4.0535646 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6708047858 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.51D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000000 0.000000 -0.011714 Ang= -1.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.186574022 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0051 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 -0.001119721 0.001981178 -0.002249166 2 16 -0.001412974 -0.001831936 0.000999124 3 6 0.001747294 0.001981178 0.001805405 4 1 -0.000050036 -0.000842844 -0.000191165 5 1 -0.001047010 0.000441211 -0.000184605 6 1 0.000134279 -0.000319562 0.000569718 7 8 0.002251947 -0.000688030 -0.001592367 8 1 0.000163554 -0.000842844 0.000110896 9 1 -0.000492376 -0.000319562 -0.000316505 10 1 -0.000174956 0.000441211 0.001048665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251947 RMS 0.001153899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957645 RMS 0.001336139 Search for a local minimum. Step number 4 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -7.86D-03 DEPred=-1.10D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.2426D-01 7.9887D-01 Trust test= 7.16D-01 RLast= 2.66D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00503 0.07120 0.07266 0.07605 Eigenvalues --- 0.07690 0.07939 0.12126 0.15911 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.17450 0.23059 Eigenvalues --- 0.26921 0.27574 0.34800 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.35080 0.64070 RFO step: Lambda=-8.77034092D-04 EMin= 4.98603244D-03 Quartic linear search produced a step of -0.04429. Iteration 1 RMS(Cart)= 0.06939219 RMS(Int)= 0.00232774 Iteration 2 RMS(Cart)= 0.00252544 RMS(Int)= 0.00003218 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00003211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003211 ClnCor: largest displacement from symmetrization is 7.74D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46870 0.00123 -0.00076 0.00271 0.00196 3.47066 R2 2.06603 -0.00029 -0.00003 -0.00083 -0.00085 2.06518 R3 2.06895 -0.00046 0.00001 -0.00127 -0.00126 2.06770 R4 2.07026 -0.00079 0.00014 -0.00219 -0.00205 2.06821 R5 3.46870 0.00123 -0.00076 0.00271 0.00196 3.47066 R6 2.85879 -0.00198 -0.00745 0.00451 -0.00294 2.85585 R7 2.06603 -0.00029 -0.00003 -0.00083 -0.00085 2.06518 R8 2.07026 -0.00079 0.00014 -0.00219 -0.00205 2.06821 R9 2.06895 -0.00046 0.00001 -0.00127 -0.00126 2.06770 A1 1.86761 0.00003 -0.00015 0.00020 0.00003 1.86763 A2 1.91285 0.00104 0.00032 0.00805 0.00837 1.92123 A3 1.92560 -0.00152 -0.00021 -0.01019 -0.01040 1.91520 A4 1.90583 0.00007 0.00031 0.00348 0.00376 1.90960 A5 1.91764 0.00015 0.00008 -0.00240 -0.00235 1.91529 A6 1.93308 0.00024 -0.00035 0.00099 0.00066 1.93374 A7 1.65446 0.00596 0.00091 0.02213 0.02310 1.67756 A8 1.88738 -0.00215 0.00058 -0.01201 -0.01134 1.87604 A9 1.88738 -0.00215 0.00058 -0.01201 -0.01134 1.87604 A10 1.86761 0.00003 -0.00015 0.00020 0.00003 1.86763 A11 1.92560 -0.00152 -0.00021 -0.01019 -0.01040 1.91520 A12 1.91285 0.00104 0.00032 0.00805 0.00837 1.92123 A13 1.91764 0.00015 0.00008 -0.00240 -0.00235 1.91529 A14 1.90583 0.00007 0.00031 0.00348 0.00376 1.90960 A15 1.93308 0.00024 -0.00035 0.00099 0.00066 1.93374 D1 -2.99364 -0.00058 -0.00326 -0.09477 -0.09801 -3.09164 D2 -1.05861 -0.00108 -0.00214 -0.10178 -0.10395 -1.16256 D3 -0.92915 0.00008 -0.00280 -0.08618 -0.08894 -1.01809 D4 1.00587 -0.00042 -0.00168 -0.09319 -0.09488 0.91099 D5 1.20391 0.00007 -0.00316 -0.08628 -0.08943 1.11448 D6 3.13893 -0.00042 -0.00204 -0.09329 -0.09537 3.04356 D7 2.99364 0.00058 0.00326 0.09477 0.09801 3.09164 D8 -1.20391 -0.00007 0.00316 0.08628 0.08943 -1.11448 D9 0.92915 -0.00008 0.00280 0.08618 0.08894 1.01809 D10 1.05861 0.00108 0.00214 0.10178 0.10395 1.16256 D11 -3.13893 0.00042 0.00204 0.09329 0.09537 -3.04356 D12 -1.00587 0.00042 0.00168 0.09319 0.09488 -0.91099 Item Value Threshold Converged? Maximum Force 0.005958 0.000450 NO RMS Force 0.001336 0.000300 NO Maximum Displacement 0.166996 0.001800 NO RMS Displacement 0.069323 0.001200 NO Predicted change in Energy=-3.136676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055199 0.012091 0.077834 2 16 0 -0.158021 -0.019243 1.901738 3 6 0 1.632646 0.012091 2.308680 4 1 0 1.712289 0.049889 3.397963 5 1 0 2.112636 -0.897462 1.934322 6 1 0 2.100026 0.903122 1.878744 7 8 0 -0.740803 1.312833 2.313827 8 1 0 -0.945239 0.049889 -0.360350 9 1 0 0.616340 0.903122 -0.219505 10 1 0 0.568144 -0.897462 -0.249920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.836593 0.000000 3 C 2.732218 1.836593 0.000000 4 H 3.710881 2.396149 1.092845 0.000000 5 H 2.916657 2.434793 1.094451 1.788854 0.000000 6 H 2.866798 2.439275 1.094178 1.785042 1.801486 7 O 2.706513 1.511250 2.706513 2.964463 3.629262 8 H 1.092845 2.396149 3.710881 4.602974 3.938730 9 H 1.094178 2.439275 2.866798 3.874944 3.181191 10 H 1.094451 2.434793 2.916657 3.938730 2.675139 6 7 8 9 10 6 H 0.000000 7 O 2.903011 0.000000 8 H 3.874944 2.964463 0.000000 9 H 2.569820 2.903011 1.785042 0.000000 10 H 3.181191 3.629262 1.788854 1.801486 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.257215 -0.798767 1.366109 2 16 0 0.257215 0.428758 0.000000 3 6 0 0.257215 -0.798767 -1.366109 4 1 0 0.205036 -0.236046 -2.301487 5 1 0 1.181993 -1.383398 -1.337569 6 1 0 -0.617448 -1.451145 -1.284910 7 8 0 -1.092646 1.108282 0.000000 8 1 0 0.205036 -0.236046 2.301487 9 1 0 -0.617448 -1.451145 1.284910 10 1 0 1.181993 -1.383398 1.337569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7369290 6.7326527 4.0510133 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6382910369 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.52D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001189 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -553.186906403 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0051 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 0.000518548 -0.000604393 -0.000735937 2 16 -0.000315441 0.001063370 0.000223050 3 6 0.000866698 -0.000604393 -0.000243579 4 1 -0.000224654 -0.000081393 -0.000083148 5 1 0.000171246 -0.000085651 0.000078183 6 1 -0.000647540 0.000173780 -0.000201281 7 8 -0.000329657 0.000131944 0.000233103 8 1 0.000003508 -0.000081393 0.000239522 9 1 -0.000026077 0.000173780 0.000677600 10 1 -0.000016630 -0.000085651 -0.000187513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063370 RMS 0.000408477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537875 RMS 0.000427247 Search for a local minimum. Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.32D-04 DEPred=-3.14D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 7.1352D-01 9.9520D-01 Trust test= 1.06D+00 RLast= 3.32D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00503 0.07161 0.07284 0.07583 Eigenvalues --- 0.07689 0.08184 0.12382 0.15625 0.16000 Eigenvalues --- 0.16000 0.16000 0.16347 0.18433 0.21964 Eigenvalues --- 0.26921 0.30652 0.34794 0.34813 0.34813 Eigenvalues --- 0.34813 0.34875 0.35292 0.63829 RFO step: Lambda=-2.62142643D-05 EMin= 3.81451883D-03 Quartic linear search produced a step of -0.07985. Iteration 1 RMS(Cart)= 0.00535504 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 6.18D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47066 0.00005 -0.00016 0.00141 0.00125 3.47191 R2 2.06518 -0.00010 0.00007 -0.00036 -0.00029 2.06489 R3 2.06770 -0.00006 0.00010 -0.00032 -0.00022 2.06747 R4 2.06821 0.00012 0.00016 -0.00001 0.00015 2.06836 R5 3.47066 0.00005 -0.00016 0.00141 0.00125 3.47191 R6 2.85585 0.00031 0.00024 0.00018 0.00042 2.85627 R7 2.06518 -0.00010 0.00007 -0.00036 -0.00029 2.06489 R8 2.06821 0.00012 0.00016 -0.00001 0.00015 2.06836 R9 2.06770 -0.00006 0.00010 -0.00032 -0.00022 2.06747 A1 1.86763 -0.00023 0.00000 -0.00140 -0.00140 1.86623 A2 1.92123 -0.00106 -0.00067 -0.00553 -0.00620 1.91502 A3 1.91520 0.00048 0.00083 0.00174 0.00257 1.91776 A4 1.90960 0.00044 -0.00030 0.00212 0.00181 1.91141 A5 1.91529 0.00002 0.00019 0.00048 0.00067 1.91595 A6 1.93374 0.00033 -0.00005 0.00247 0.00242 1.93615 A7 1.67756 -0.00154 -0.00184 -0.00308 -0.00493 1.67263 A8 1.87604 0.00051 0.00091 0.00101 0.00191 1.87795 A9 1.87604 0.00051 0.00091 0.00101 0.00191 1.87795 A10 1.86763 -0.00023 0.00000 -0.00140 -0.00140 1.86623 A11 1.91520 0.00048 0.00083 0.00174 0.00257 1.91776 A12 1.92123 -0.00106 -0.00067 -0.00553 -0.00620 1.91502 A13 1.91529 0.00002 0.00019 0.00048 0.00067 1.91595 A14 1.90960 0.00044 -0.00030 0.00212 0.00181 1.91141 A15 1.93374 0.00033 -0.00005 0.00247 0.00242 1.93615 D1 -3.09164 0.00006 0.00783 -0.01259 -0.00477 -3.09641 D2 -1.16256 0.00015 0.00830 -0.01243 -0.00413 -1.16670 D3 -1.01809 -0.00014 0.00710 -0.01391 -0.00680 -1.02489 D4 0.91099 -0.00005 0.00758 -0.01375 -0.00617 0.90483 D5 1.11448 -0.00009 0.00714 -0.01330 -0.00616 1.10832 D6 3.04356 0.00000 0.00761 -0.01314 -0.00552 3.03804 D7 3.09164 -0.00006 -0.00783 0.01259 0.00477 3.09641 D8 -1.11448 0.00009 -0.00714 0.01330 0.00616 -1.10832 D9 1.01809 0.00014 -0.00710 0.01391 0.00680 1.02489 D10 1.16256 -0.00015 -0.00830 0.01243 0.00413 1.16670 D11 -3.04356 0.00000 -0.00761 0.01314 0.00552 -3.03804 D12 -0.91099 0.00005 -0.00758 0.01375 0.00617 -0.90483 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.012701 0.001800 NO RMS Displacement 0.005355 0.001200 NO Predicted change in Energy=-1.555453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057279 0.010598 0.079468 2 16 0 -0.160611 -0.015534 1.903569 3 6 0 1.631798 0.010598 2.306174 4 1 0 1.712753 0.045877 3.395290 5 1 0 2.111400 -0.897846 1.928407 6 1 0 2.093798 0.904267 1.876197 7 8 0 -0.740611 1.318611 2.313691 8 1 0 -0.942565 0.045877 -0.359896 9 1 0 0.616666 0.904267 -0.212784 10 1 0 0.573309 -0.897846 -0.246783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837254 0.000000 3 C 2.727146 1.837254 0.000000 4 H 3.706280 2.395516 1.092691 0.000000 5 H 2.909168 2.437442 1.094530 1.789212 0.000000 6 H 2.859070 2.434983 1.094060 1.785966 1.802954 7 O 2.709110 1.511471 2.709110 2.967946 3.632505 8 H 1.092691 2.395516 3.706280 4.599145 3.931112 9 H 1.094060 2.434983 2.859070 3.867356 3.172781 10 H 1.094530 2.437442 2.909168 3.931112 2.664052 6 7 8 9 10 6 H 0.000000 7 O 2.897750 0.000000 8 H 3.867356 2.967946 0.000000 9 H 2.558468 2.897750 1.785966 0.000000 10 H 3.172781 3.632505 1.789212 1.802954 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.257234 -0.801463 1.363573 2 16 0 0.257234 0.429867 0.000000 3 6 0 0.257234 -0.801463 -1.363573 4 1 0 0.210020 -0.239636 -2.299572 5 1 0 1.178412 -1.391743 -1.332026 6 1 0 -0.622959 -1.445756 -1.279234 7 8 0 -1.091686 1.111744 0.000000 8 1 0 0.210020 -0.239636 2.299572 9 1 0 -0.622959 -1.445756 1.279234 10 1 0 1.178412 -1.391743 1.332026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7542849 6.7152844 4.0511408 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6308200263 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.54D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001075 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. 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) = -553.186925438 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0051 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 -0.000034740 -0.000168288 -0.000256709 2 16 -0.000177429 0.000107629 0.000125462 3 6 0.000230447 -0.000168288 0.000118322 4 1 0.000065770 0.000012789 -0.000002960 5 1 -0.000002925 0.000049125 0.000019968 6 1 -0.000191628 0.000072957 -0.000055347 7 8 0.000117285 -0.000040796 -0.000082933 8 1 0.000024714 0.000012789 -0.000061022 9 1 -0.000011694 0.000072957 0.000199118 10 1 -0.000019801 0.000049125 -0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256709 RMS 0.000112073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349072 RMS 0.000109887 Search for a local minimum. Step number 6 out of a maximum of 46 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 2 3 4 5 6 DE= -1.90D-05 DEPred=-1.56D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.2000D+00 6.9303D-02 Trust test= 1.22D+00 RLast= 2.31D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00372 0.00503 0.06825 0.07303 0.07470 Eigenvalues --- 0.07708 0.08295 0.12324 0.13806 0.16000 Eigenvalues --- 0.16000 0.16000 0.16450 0.16923 0.21463 Eigenvalues --- 0.26921 0.31827 0.34813 0.34813 0.34813 Eigenvalues --- 0.34823 0.34940 0.35794 0.64342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.39382191D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21690 -0.21690 Iteration 1 RMS(Cart)= 0.00254583 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 ClnCor: largest displacement from symmetrization is 3.80D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47191 0.00011 0.00027 0.00089 0.00116 3.47307 R2 2.06489 0.00000 -0.00006 0.00003 -0.00003 2.06486 R3 2.06747 0.00000 -0.00005 0.00000 -0.00005 2.06743 R4 2.06836 -0.00005 0.00003 -0.00025 -0.00022 2.06814 R5 3.47191 0.00011 0.00027 0.00089 0.00116 3.47307 R6 2.85627 -0.00010 0.00009 -0.00016 -0.00007 2.85619 R7 2.06489 0.00000 -0.00006 0.00003 -0.00003 2.06486 R8 2.06836 -0.00005 0.00003 -0.00025 -0.00022 2.06814 R9 2.06747 0.00000 -0.00005 0.00000 -0.00005 2.06743 A1 1.86623 0.00015 -0.00030 0.00142 0.00111 1.86734 A2 1.91502 -0.00035 -0.00135 -0.00228 -0.00362 1.91140 A3 1.91776 0.00007 0.00056 0.00020 0.00076 1.91853 A4 1.91141 0.00005 0.00039 -0.00003 0.00036 1.91177 A5 1.91595 -0.00002 0.00014 0.00030 0.00045 1.91640 A6 1.93615 0.00010 0.00052 0.00041 0.00093 1.93709 A7 1.67263 -0.00009 -0.00107 -0.00056 -0.00163 1.67101 A8 1.87795 -0.00006 0.00041 -0.00162 -0.00120 1.87675 A9 1.87795 -0.00006 0.00041 -0.00162 -0.00120 1.87675 A10 1.86623 0.00015 -0.00030 0.00142 0.00111 1.86734 A11 1.91776 0.00007 0.00056 0.00020 0.00076 1.91853 A12 1.91502 -0.00035 -0.00135 -0.00228 -0.00362 1.91140 A13 1.91595 -0.00002 0.00014 0.00030 0.00045 1.91640 A14 1.91141 0.00005 0.00039 -0.00003 0.00036 1.91177 A15 1.93615 0.00010 0.00052 0.00041 0.00093 1.93709 D1 -3.09641 0.00010 -0.00103 0.00089 -0.00015 -3.09656 D2 -1.16670 -0.00001 -0.00090 -0.00142 -0.00232 -1.16902 D3 -1.02489 0.00005 -0.00148 0.00044 -0.00104 -1.02593 D4 0.90483 -0.00005 -0.00134 -0.00188 -0.00321 0.90161 D5 1.10832 0.00000 -0.00134 -0.00041 -0.00175 1.10658 D6 3.03804 -0.00010 -0.00120 -0.00272 -0.00392 3.03412 D7 3.09641 -0.00010 0.00103 -0.00089 0.00015 3.09656 D8 -1.10832 0.00000 0.00134 0.00041 0.00175 -1.10658 D9 1.02489 -0.00005 0.00148 -0.00044 0.00104 1.02593 D10 1.16670 0.00001 0.00090 0.00142 0.00232 1.16902 D11 -3.03804 0.00010 0.00120 0.00272 0.00392 -3.03412 D12 -0.90483 0.00005 0.00134 0.00188 0.00321 -0.90161 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.008348 0.001800 NO RMS Displacement 0.002547 0.001200 NO Predicted change in Energy=-2.401431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057430 0.009793 0.080031 2 16 0 -0.162031 -0.015611 1.904573 3 6 0 1.631317 0.009793 2.305844 4 1 0 1.714388 0.045288 3.394779 5 1 0 2.111181 -0.897840 1.926801 6 1 0 2.089679 0.904691 1.874596 7 8 0 -0.738761 1.320615 2.312383 8 1 0 -0.941538 0.045288 -0.361267 9 1 0 0.616802 0.904691 -0.208367 10 1 0 0.574749 -0.897840 -0.246041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837868 0.000000 3 C 2.726053 1.837868 0.000000 4 H 3.705984 2.396950 1.092675 0.000000 5 H 2.907276 2.438507 1.094413 1.789384 0.000000 6 H 2.855055 2.432704 1.094036 1.786162 1.803415 7 O 2.708425 1.511432 2.708425 2.969171 3.632132 8 H 1.092675 2.396950 3.705984 4.600197 3.929865 9 H 1.094036 2.432704 2.855055 3.863409 3.168790 10 H 1.094413 2.438507 2.907276 3.929865 2.661178 6 7 8 9 10 6 H 0.000000 7 O 2.892183 0.000000 8 H 3.863409 2.969171 0.000000 9 H 2.551097 2.892183 1.786162 0.000000 10 H 3.168790 3.632132 1.789384 1.803415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.257661 -0.801691 1.363026 2 16 0 0.257661 0.431159 0.000000 3 6 0 0.257661 -0.801691 -1.363026 4 1 0 0.210616 -0.241672 -2.300099 5 1 0 1.177684 -1.393507 -1.330589 6 1 0 -0.624206 -1.443231 -1.275549 7 8 0 -1.092837 1.109822 0.000000 8 1 0 0.210616 -0.241672 2.300099 9 1 0 -0.624206 -1.443231 1.275549 10 1 0 1.177684 -1.393507 1.330589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7553327 6.7129983 4.0536731 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6317668971 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.53D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000220 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') (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") Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. 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) = -553.186928078 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0051 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 -0.000076947 -0.000071611 0.000018788 2 16 0.000038775 0.000088096 -0.000027418 3 6 -0.000043363 -0.000071611 0.000066284 4 1 0.000020043 0.000016153 -0.000008085 5 1 0.000037554 0.000022345 -0.000008586 6 1 -0.000014797 0.000014251 0.000004406 7 8 0.000012905 -0.000050371 -0.000009125 8 1 0.000014304 0.000016153 -0.000016202 9 1 -0.000009086 0.000014251 0.000012483 10 1 0.000020613 0.000022345 -0.000032545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088096 RMS 0.000037378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147319 RMS 0.000033251 Search for a local minimum. Step number 7 out of a maximum of 46 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 2 3 4 5 6 7 DE= -2.64D-06 DEPred=-2.40D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.2000D+00 3.1623D-02 Trust test= 1.10D+00 RLast= 1.05D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00368 0.00503 0.06348 0.07317 0.07484 Eigenvalues --- 0.07708 0.08707 0.12294 0.13810 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.16970 0.21027 Eigenvalues --- 0.26921 0.32539 0.34813 0.34813 0.34813 Eigenvalues --- 0.34835 0.34944 0.35739 0.63924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.45801782D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06956 -0.07693 0.00738 Iteration 1 RMS(Cart)= 0.00061635 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47307 0.00001 0.00007 -0.00001 0.00006 3.47313 R2 2.06486 -0.00001 0.00000 -0.00003 -0.00003 2.06483 R3 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 R4 2.06814 0.00000 -0.00002 0.00002 0.00001 2.06815 R5 3.47307 0.00001 0.00007 -0.00001 0.00006 3.47313 R6 2.85619 -0.00004 -0.00001 -0.00005 -0.00005 2.85614 R7 2.06486 -0.00001 0.00000 -0.00003 -0.00003 2.06483 R8 2.06814 0.00000 -0.00002 0.00002 0.00001 2.06815 R9 2.06743 0.00000 0.00000 0.00001 0.00001 2.06744 A1 1.86734 0.00003 0.00009 0.00006 0.00015 1.86749 A2 1.91140 -0.00004 -0.00021 -0.00027 -0.00047 1.91093 A3 1.91853 0.00005 0.00003 0.00043 0.00046 1.91898 A4 1.91177 -0.00002 0.00001 -0.00018 -0.00017 1.91160 A5 1.91640 -0.00001 0.00003 0.00009 0.00011 1.91651 A6 1.93709 -0.00001 0.00005 -0.00012 -0.00007 1.93701 A7 1.67101 0.00015 -0.00008 0.00051 0.00043 1.67144 A8 1.87675 -0.00003 -0.00010 -0.00002 -0.00012 1.87663 A9 1.87675 -0.00003 -0.00010 -0.00002 -0.00012 1.87663 A10 1.86734 0.00003 0.00009 0.00006 0.00015 1.86749 A11 1.91853 0.00005 0.00003 0.00043 0.00046 1.91898 A12 1.91140 -0.00004 -0.00021 -0.00027 -0.00047 1.91093 A13 1.91640 -0.00001 0.00003 0.00009 0.00011 1.91651 A14 1.91177 -0.00002 0.00001 -0.00018 -0.00017 1.91160 A15 1.93709 -0.00001 0.00005 -0.00012 -0.00007 1.93701 D1 -3.09656 0.00001 0.00003 -0.00052 -0.00049 -3.09705 D2 -1.16902 0.00002 -0.00013 -0.00035 -0.00048 -1.16950 D3 -1.02593 -0.00001 -0.00002 -0.00085 -0.00087 -1.02680 D4 0.90161 0.00000 -0.00018 -0.00068 -0.00086 0.90075 D5 1.10658 -0.00002 -0.00008 -0.00089 -0.00097 1.10560 D6 3.03412 -0.00001 -0.00023 -0.00073 -0.00096 3.03316 D7 3.09656 -0.00001 -0.00003 0.00052 0.00049 3.09705 D8 -1.10658 0.00002 0.00008 0.00089 0.00097 -1.10560 D9 1.02593 0.00001 0.00002 0.00085 0.00087 1.02680 D10 1.16902 -0.00002 0.00013 0.00035 0.00048 1.16950 D11 -3.03412 0.00001 0.00023 0.00073 0.00096 -3.03316 D12 -0.90161 0.00000 0.00018 0.00068 0.00086 -0.90075 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000616 0.001200 YES Predicted change in Energy=-1.097219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8379 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8379 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,6) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.9909 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5153 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9234 -DE/DX = 0.0001 ! ! A4 A(8,1,9) 109.5366 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.8016 -DE/DX = 0.0 ! ! A6 A(9,1,10) 110.9868 -DE/DX = 0.0 ! ! A7 A(1,2,3) 95.7417 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 107.53 -DE/DX = 0.0 ! ! A9 A(3,2,7) 107.53 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9909 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.9234 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 109.5153 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.8016 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5366 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.9868 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.4197 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -66.9796 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.7814 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.6586 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.4021 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.8422 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4197 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.4021 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.7814 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 66.9796 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.8422 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -51.6586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057430 0.009793 0.080031 2 16 0 -0.162031 -0.015611 1.904573 3 6 0 1.631317 0.009793 2.305844 4 1 0 1.714388 0.045288 3.394779 5 1 0 2.111181 -0.897840 1.926801 6 1 0 2.089679 0.904691 1.874596 7 8 0 -0.738761 1.320615 2.312383 8 1 0 -0.941538 0.045288 -0.361267 9 1 0 0.616802 0.904691 -0.208367 10 1 0 0.574749 -0.897840 -0.246041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837868 0.000000 3 C 2.726053 1.837868 0.000000 4 H 3.705984 2.396950 1.092675 0.000000 5 H 2.907276 2.438507 1.094413 1.789384 0.000000 6 H 2.855055 2.432704 1.094036 1.786162 1.803415 7 O 2.708425 1.511432 2.708425 2.969171 3.632132 8 H 1.092675 2.396950 3.705984 4.600197 3.929865 9 H 1.094036 2.432704 2.855055 3.863409 3.168790 10 H 1.094413 2.438507 2.907276 3.929865 2.661178 6 7 8 9 10 6 H 0.000000 7 O 2.892183 0.000000 8 H 3.863409 2.969171 0.000000 9 H 2.551097 2.892183 1.786162 0.000000 10 H 3.168790 3.632132 1.789384 1.803415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.257661 -0.801691 1.363026 2 16 0 0.257661 0.431159 0.000000 3 6 0 0.257661 -0.801691 -1.363026 4 1 0 0.210616 -0.241672 -2.300099 5 1 0 1.177684 -1.393507 -1.330589 6 1 0 -0.624206 -1.443231 -1.275549 7 8 0 -1.092837 1.109822 0.000000 8 1 0 0.210616 -0.241672 2.300099 9 1 0 -0.624206 -1.443231 1.275549 10 1 0 1.177684 -1.393507 1.330589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7553327 6.7129983 4.0536731 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.98512 -19.09938 -10.21397 -10.21397 -8.03218 Alpha occ. eigenvalues -- -5.99614 -5.99544 -5.98947 -0.99678 -0.78781 Alpha occ. eigenvalues -- -0.72020 -0.60411 -0.46558 -0.45680 -0.45493 Alpha occ. eigenvalues -- -0.42588 -0.39719 -0.39167 -0.35045 -0.26010 Alpha occ. eigenvalues -- -0.22244 Alpha virt. eigenvalues -- 0.04259 0.04850 0.07933 0.09670 0.12073 Alpha virt. eigenvalues -- 0.13780 0.14710 0.16207 0.17723 0.33727 Alpha virt. eigenvalues -- 0.36079 0.42668 0.43307 0.47043 0.50919 Alpha virt. eigenvalues -- 0.56100 0.56783 0.61896 0.73927 0.77489 Alpha virt. eigenvalues -- 0.79697 0.81914 0.84399 0.85038 0.88583 Alpha virt. eigenvalues -- 0.89014 0.89588 0.90593 0.92845 0.99368 Alpha virt. eigenvalues -- 1.06978 1.08665 1.15374 1.22743 1.30940 Alpha virt. eigenvalues -- 1.50128 1.64644 1.67259 1.72569 1.76155 Alpha virt. eigenvalues -- 1.86601 1.87687 2.04805 2.06749 2.09650 Alpha virt. eigenvalues -- 2.16798 2.20066 2.22414 2.23867 2.25683 Alpha virt. eigenvalues -- 2.75738 3.81193 3.91442 4.18691 4.20001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630931 0.023187 0.003261 0.004123 -0.000949 -0.014473 2 S 0.023187 14.924579 0.023187 -0.031529 0.006025 -0.005800 3 C 0.003261 0.023187 5.630931 0.372741 0.313946 0.343407 4 H 0.004123 -0.031529 0.372741 0.503739 -0.022614 -0.025787 5 H -0.000949 0.006025 0.313946 -0.022614 0.550517 -0.022071 6 H -0.014473 -0.005800 0.343407 -0.025787 -0.022071 0.522043 7 O -0.048909 0.341367 -0.048909 0.000973 0.001781 0.002074 8 H 0.372741 -0.031529 0.004123 -0.000074 -0.000086 -0.000055 9 H 0.343407 -0.005800 -0.014473 -0.000055 0.000448 0.007039 10 H 0.313946 0.006025 -0.000949 -0.000086 0.000239 0.000448 7 8 9 10 1 C -0.048909 0.372741 0.343407 0.313946 2 S 0.341367 -0.031529 -0.005800 0.006025 3 C -0.048909 0.004123 -0.014473 -0.000949 4 H 0.000973 -0.000074 -0.000055 -0.000086 5 H 0.001781 -0.000086 0.000448 0.000239 6 H 0.002074 -0.000055 0.007039 0.000448 7 O 8.371567 0.000973 0.002074 0.001781 8 H 0.000973 0.503739 -0.025787 -0.022614 9 H 0.002074 -0.025787 0.522043 -0.022071 10 H 0.001781 -0.022614 -0.022071 0.550517 Mulliken charges: 1 1 C -0.627265 2 S 0.750288 3 C -0.627265 4 H 0.198569 5 H 0.172763 6 H 0.193174 7 O -0.624771 8 H 0.198569 9 H 0.193174 10 H 0.172763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062759 2 S 0.750288 3 C -0.062759 7 O -0.624771 Electronic spatial extent (au): = 370.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4301 Y= -3.0856 Z= 0.0000 Tot= 3.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7668 YY= -33.8774 ZZ= -28.4911 XY= 2.2910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3884 YY= -1.4989 ZZ= 3.8874 XY= 2.2910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5028 YYY= -0.2486 ZZZ= 0.0000 XYY= 2.0872 XXY= -4.5205 XXZ= 0.0000 XZZ= -0.0814 YZZ= 2.2654 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4694 YYYY= -167.6341 ZZZZ= -208.0565 XXXY= 26.1309 XXXZ= 0.0000 YYYX= 29.6278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.8947 XXZZ= -53.5723 YYZZ= -64.8046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.9314 N-N= 1.816317668971D+02 E-N=-1.670590693490D+03 KE= 5.503987288870D+02 Symmetry A' KE= 4.691947692745D+02 Symmetry A" KE= 8.120395961251D+01 B after Tr= 0.086499 0.058491 -0.061164 Rot= 0.999982 -0.003455 0.000000 -0.004886 Ang= -0.69 deg. Final structure in terms of initial Z-matrix: C S,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.8378684 B2=1.8378684 B3=1.09267538 B4=1.09441313 B5=1.09403589 B6=1.51143222 B7=1.09267538 B8=1.09403589 B9=1.09441313 A1=95.74165354 A2=106.99091343 A3=109.9233858 A4=109.51525621 A5=107.52996559 A6=106.99091343 A7=109.51525621 A8=109.9233858 D1=177.41968038 D2=-63.40213342 D3=58.7814019 D4=110.44003731 D5=-177.41968038 D6=-58.7814019 D7=63.40213342 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H6O1S1\BESSELMAN\30-Jun-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6OS DMSO dimeth ylsulfoxide\\0,1\C,0.0550252175,0.0001265275,0.0817316999\S,-0.1644352 637,-0.025277258,1.9062732901\C,1.6289125381,0.0001265275,2.3075444943 \H,1.7119831711,0.03562183,3.3964792181\H,2.1087766801,-0.9075060981,1 .9285015896\H,2.0872742535,0.8950252012,1.8762957997\O,-0.7411653255,1 .3109491515,2.3140830278\H,-0.9439420748,0.03562183,-0.3595662853\H,0. 6143976244,0.8950252012,-0.2066663049\H,0.5723450092,-0.9075060981,-0. 2443409171\\Version=EM64L-G09RevD.01\State=1-A'\HF=-553.1869281\RMSD=3 .490e-09\RMSF=3.738e-05\Dipole=1.0070626,-0.9308751,-0.7121008\Quadrup ole=0.173464,-1.7052717,1.5318078,1.400705,1.9209882,-0.990448\PG=CS [ SG(O1S1),X(C2H6)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 20 minutes 28.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 30 09:42:46 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/388572/Gau-21819.chk" ----------------------------- C2H6OS DMSO dimethylsulfoxide ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0574297025,0.0097927476,0.0800314722 S,0,-0.1620307787,-0.0156110379,1.9045730623 C,0,1.6313170231,0.0097927476,2.3058442665 H,0,1.7143876561,0.04528805,3.3947789904 H,0,2.1111811651,-0.8978398781,1.9268013619 H,0,2.0896787385,0.9046914212,1.874595572 O,0,-0.7387608405,1.3206153716,2.3123828 H,0,-0.9415375898,0.04528805,-0.3612665131 H,0,0.6168021094,0.9046914212,-0.2083665326 H,0,0.5747494942,-0.8978398781,-0.2460411449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8379 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8379 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5114 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 106.9909 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.5153 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9234 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 109.5366 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.8016 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 110.9868 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 95.7417 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 107.53 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 107.53 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9909 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 109.9234 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 109.5153 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.8016 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.5366 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 110.9868 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -177.4197 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -66.9796 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -58.7814 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 51.6586 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 63.4021 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) 173.8422 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.4197 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -63.4021 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.7814 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 66.9796 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) -173.8422 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -51.6586 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.057430 0.009793 0.080031 2 16 0 -0.162031 -0.015611 1.904573 3 6 0 1.631317 0.009793 2.305844 4 1 0 1.714388 0.045288 3.394779 5 1 0 2.111181 -0.897840 1.926801 6 1 0 2.089679 0.904691 1.874596 7 8 0 -0.738761 1.320615 2.312383 8 1 0 -0.941538 0.045288 -0.361267 9 1 0 0.616802 0.904691 -0.208367 10 1 0 0.574749 -0.897840 -0.246041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.837868 0.000000 3 C 2.726053 1.837868 0.000000 4 H 3.705984 2.396950 1.092675 0.000000 5 H 2.907276 2.438507 1.094413 1.789384 0.000000 6 H 2.855055 2.432704 1.094036 1.786162 1.803415 7 O 2.708425 1.511432 2.708425 2.969171 3.632132 8 H 1.092675 2.396950 3.705984 4.600197 3.929865 9 H 1.094036 2.432704 2.855055 3.863409 3.168790 10 H 1.094413 2.438507 2.907276 3.929865 2.661178 6 7 8 9 10 6 H 0.000000 7 O 2.892183 0.000000 8 H 3.863409 2.969171 0.000000 9 H 2.551097 2.892183 1.786162 0.000000 10 H 3.168790 3.632132 1.789384 1.803415 0.000000 Stoichiometry C2H6OS Framework group CS[SG(OS),X(C2H6)] 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 0.257661 -0.801691 1.363026 2 16 0 0.257661 0.431159 0.000000 3 6 0 0.257661 -0.801691 -1.363026 4 1 0 0.210616 -0.241672 -2.300099 5 1 0 1.177684 -1.393507 -1.330589 6 1 0 -0.624206 -1.443231 -1.275549 7 8 0 -1.092837 1.109822 0.000000 8 1 0 0.210616 -0.241672 2.300099 9 1 0 -0.624206 -1.443231 1.275549 10 1 0 1.177684 -1.393507 1.330589 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7553327 6.7129983 4.0536731 Standard basis: 6-31G(d) (6D, 7F) There are 46 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 46 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.6317668971 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 76 RedAO= T EigKep= 5.53D-03 NBF= 46 30 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 46 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/388572/Gau-21819.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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=6475066. 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) = -553.186928078 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 76 NOA= 21 NOB= 21 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=6440830. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.50D-15 4.76D-09 XBig12= 3.41D+01 2.79D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.50D-15 4.76D-09 XBig12= 1.03D+01 1.00D+00. 21 vectors produced by pass 2 Test12= 5.50D-15 4.76D-09 XBig12= 3.44D-01 1.75D-01. 21 vectors produced by pass 3 Test12= 5.50D-15 4.76D-09 XBig12= 1.64D-03 9.78D-03. 21 vectors produced by pass 4 Test12= 5.50D-15 4.76D-09 XBig12= 2.66D-06 3.53D-04. 16 vectors produced by pass 5 Test12= 5.50D-15 4.76D-09 XBig12= 2.25D-09 8.50D-06. 3 vectors produced by pass 6 Test12= 5.50D-15 4.76D-09 XBig12= 2.13D-12 2.63D-07. 2 vectors produced by pass 7 Test12= 5.50D-15 4.76D-09 XBig12= 1.83D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 126 with 21 vectors. Isotropic polarizability for W= 0.000000 42.56 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.98512 -19.09938 -10.21397 -10.21397 -8.03218 Alpha occ. eigenvalues -- -5.99614 -5.99544 -5.98947 -0.99678 -0.78781 Alpha occ. eigenvalues -- -0.72020 -0.60411 -0.46558 -0.45680 -0.45493 Alpha occ. eigenvalues -- -0.42588 -0.39719 -0.39167 -0.35045 -0.26010 Alpha occ. eigenvalues -- -0.22244 Alpha virt. eigenvalues -- 0.04259 0.04850 0.07933 0.09670 0.12073 Alpha virt. eigenvalues -- 0.13780 0.14710 0.16207 0.17723 0.33727 Alpha virt. eigenvalues -- 0.36079 0.42668 0.43307 0.47043 0.50919 Alpha virt. eigenvalues -- 0.56100 0.56783 0.61896 0.73927 0.77489 Alpha virt. eigenvalues -- 0.79697 0.81914 0.84399 0.85038 0.88583 Alpha virt. eigenvalues -- 0.89014 0.89588 0.90593 0.92845 0.99368 Alpha virt. eigenvalues -- 1.06978 1.08665 1.15374 1.22743 1.30940 Alpha virt. eigenvalues -- 1.50128 1.64644 1.67259 1.72569 1.76155 Alpha virt. eigenvalues -- 1.86601 1.87687 2.04805 2.06749 2.09650 Alpha virt. eigenvalues -- 2.16798 2.20066 2.22414 2.23867 2.25683 Alpha virt. eigenvalues -- 2.75738 3.81193 3.91442 4.18691 4.20001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630931 0.023187 0.003261 0.004123 -0.000949 -0.014473 2 S 0.023187 14.924579 0.023187 -0.031529 0.006025 -0.005800 3 C 0.003261 0.023187 5.630931 0.372741 0.313946 0.343407 4 H 0.004123 -0.031529 0.372741 0.503739 -0.022614 -0.025787 5 H -0.000949 0.006025 0.313946 -0.022614 0.550517 -0.022071 6 H -0.014473 -0.005800 0.343407 -0.025787 -0.022071 0.522043 7 O -0.048909 0.341367 -0.048909 0.000973 0.001781 0.002074 8 H 0.372741 -0.031529 0.004123 -0.000074 -0.000086 -0.000055 9 H 0.343407 -0.005800 -0.014473 -0.000055 0.000448 0.007039 10 H 0.313946 0.006025 -0.000949 -0.000086 0.000239 0.000448 7 8 9 10 1 C -0.048909 0.372741 0.343407 0.313946 2 S 0.341367 -0.031529 -0.005800 0.006025 3 C -0.048909 0.004123 -0.014473 -0.000949 4 H 0.000973 -0.000074 -0.000055 -0.000086 5 H 0.001781 -0.000086 0.000448 0.000239 6 H 0.002074 -0.000055 0.007039 0.000448 7 O 8.371567 0.000973 0.002074 0.001781 8 H 0.000973 0.503739 -0.025787 -0.022614 9 H 0.002074 -0.025787 0.522043 -0.022071 10 H 0.001781 -0.022614 -0.022071 0.550517 Mulliken charges: 1 1 C -0.627265 2 S 0.750288 3 C -0.627265 4 H 0.198569 5 H 0.172763 6 H 0.193174 7 O -0.624771 8 H 0.198569 9 H 0.193174 10 H 0.172763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.062759 2 S 0.750288 3 C -0.062759 7 O -0.624771 APT charges: 1 1 C -0.116966 2 S 0.848437 3 C -0.116966 4 H 0.026791 5 H -0.001840 6 H -0.001027 7 O -0.662353 8 H 0.026791 9 H -0.001027 10 H -0.001840 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093042 2 S 0.848437 3 C -0.093042 7 O -0.662353 Electronic spatial extent (au): = 370.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4301 Y= -3.0856 Z= 0.0000 Tot= 3.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7668 YY= -33.8773 ZZ= -28.4911 XY= 2.2910 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3884 YY= -1.4989 ZZ= 3.8874 XY= 2.2910 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5028 YYY= -0.2486 ZZZ= 0.0000 XYY= 2.0872 XXY= -4.5205 XXZ= 0.0000 XZZ= -0.0814 YZZ= 2.2654 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.4694 YYYY= -167.6341 ZZZZ= -208.0564 XXXY= 26.1309 XXXZ= 0.0000 YYYX= 29.6278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.8947 XXZZ= -53.5723 YYZZ= -64.8046 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.9314 N-N= 1.816317668971D+02 E-N=-1.670590695329D+03 KE= 5.503987294686D+02 Symmetry A' KE= 4.691947696734D+02 Symmetry A" KE= 8.120395979518D+01 Exact polarizability: 37.959 -5.764 42.673 0.000 0.000 47.037 Approx polarizability: 61.657 -14.753 65.855 0.000 0.000 62.428 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 --- -21.2609 -13.1502 0.0021 0.0029 0.0031 2.3401 Low frequencies --- 180.6963 229.1783 282.7917 Diagonal vibrational polarizability: 2.0633517 4.4886824 3.8319948 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 -- 180.6912 229.1697 282.7916 Red. masses -- 1.0305 1.0587 2.5927 Frc consts -- 0.0198 0.0328 0.1222 IR Inten -- 0.0000 0.4775 0.6978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.02 0.01 0.00 -0.06 0.13 0.16 2 16 0.00 0.00 0.00 0.00 0.01 0.00 0.05 -0.07 0.00 3 6 0.03 0.00 0.00 0.02 0.01 0.00 -0.06 0.13 -0.16 4 1 -0.36 0.01 0.03 0.43 0.01 -0.02 -0.12 0.37 -0.02 5 1 0.23 0.29 -0.22 -0.17 -0.26 0.24 -0.09 0.06 -0.41 6 1 0.26 -0.29 0.17 -0.20 0.28 -0.21 -0.11 0.19 -0.23 7 8 0.00 0.00 0.00 -0.03 -0.04 0.00 0.02 -0.14 0.00 8 1 0.36 -0.01 0.03 0.43 0.01 0.02 -0.12 0.37 0.02 9 1 -0.26 0.29 0.17 -0.20 0.28 0.21 -0.11 0.19 0.23 10 1 -0.23 -0.29 -0.22 -0.17 -0.26 -0.24 -0.09 0.06 0.41 4 5 6 A" A' A' Frequencies -- 295.2966 358.7473 634.5336 Red. masses -- 4.1349 3.1435 4.7312 Frc consts -- 0.2124 0.2384 1.1224 IR Inten -- 7.0812 7.4485 9.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.12 0.07 -0.09 0.01 -0.13 0.01 -0.20 0.27 2 16 0.00 0.00 0.12 0.13 0.11 0.00 0.03 0.19 0.00 3 6 -0.14 0.12 0.07 -0.09 0.01 0.13 0.01 -0.20 -0.27 4 1 -0.31 0.27 0.16 -0.27 -0.13 0.06 -0.06 -0.29 -0.32 5 1 -0.19 0.03 -0.23 -0.19 -0.15 -0.02 -0.04 -0.29 -0.27 6 1 -0.19 0.21 0.17 -0.19 0.18 0.47 -0.04 -0.10 -0.06 7 8 0.00 0.00 -0.35 -0.04 -0.22 0.00 -0.07 0.02 0.00 8 1 0.31 -0.27 0.16 -0.27 -0.13 -0.06 -0.06 -0.29 0.32 9 1 0.19 -0.21 0.17 -0.19 0.18 -0.47 -0.04 -0.10 0.06 10 1 0.19 -0.03 -0.23 -0.19 -0.15 0.02 -0.04 -0.29 0.27 7 8 9 A" A" A" Frequencies -- 664.3309 904.1066 943.3618 Red. masses -- 4.2845 1.1818 1.3684 Frc consts -- 1.1141 0.5692 0.7175 IR Inten -- 20.3729 2.0576 5.9780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.21 -0.20 -0.03 -0.05 -0.06 0.10 0.00 -0.04 2 16 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.05 3 6 0.02 -0.21 -0.20 0.03 0.05 -0.06 -0.10 0.00 -0.04 4 1 -0.08 -0.02 -0.08 -0.09 -0.39 -0.31 0.16 -0.14 -0.14 5 1 -0.06 -0.35 -0.46 -0.06 -0.06 0.17 0.08 0.30 0.39 6 1 -0.07 -0.08 -0.17 0.01 0.14 0.43 0.11 -0.31 -0.24 7 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 8 1 0.08 0.02 -0.08 0.09 0.39 -0.31 -0.16 0.14 -0.14 9 1 0.07 0.08 -0.17 -0.01 -0.14 0.43 -0.11 0.31 -0.24 10 1 0.06 0.35 -0.46 0.06 0.06 0.17 -0.08 -0.30 0.39 10 11 12 A' A' A' Frequencies -- 970.9010 1038.2205 1102.7051 Red. masses -- 1.5964 1.3711 7.0044 Frc consts -- 0.8866 0.8707 5.0181 IR Inten -- 12.9448 22.6615 111.6096 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 -0.03 0.03 0.08 0.07 -0.09 0.01 0.02 2 16 -0.01 -0.04 0.00 -0.02 -0.05 0.00 0.26 -0.10 0.00 3 6 0.10 -0.02 0.03 0.03 0.08 -0.07 -0.09 0.01 -0.02 4 1 -0.17 0.15 0.14 -0.08 -0.37 -0.32 0.18 -0.08 -0.08 5 1 -0.08 -0.33 -0.40 -0.06 -0.04 0.20 0.09 0.30 0.35 6 1 -0.10 0.29 0.21 0.03 0.15 0.41 0.09 -0.23 -0.12 7 8 -0.10 0.09 0.00 0.01 0.01 0.00 -0.44 0.18 0.00 8 1 -0.17 0.15 -0.14 -0.08 -0.37 0.32 0.18 -0.08 0.08 9 1 -0.10 0.29 -0.21 0.03 0.15 -0.41 0.09 -0.23 0.12 10 1 -0.08 -0.33 0.40 -0.06 -0.04 -0.20 0.09 0.30 -0.35 13 14 15 A" A' A" Frequencies -- 1345.7382 1368.7164 1470.8574 Red. masses -- 1.1915 1.1862 1.0550 Frc consts -- 1.2714 1.3093 1.3447 IR Inten -- 0.7639 6.5810 9.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.07 0.00 -0.07 0.06 -0.01 -0.03 -0.03 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.06 0.07 0.00 -0.07 -0.06 0.01 0.03 -0.03 4 1 0.02 -0.35 -0.19 -0.02 0.35 0.20 -0.18 0.22 0.11 5 1 -0.15 -0.21 -0.33 0.16 0.22 0.32 -0.25 -0.36 0.27 6 1 0.14 -0.20 -0.31 -0.15 0.22 0.30 0.24 -0.28 0.04 7 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.35 -0.19 -0.02 0.35 -0.20 0.18 -0.22 0.11 9 1 -0.14 0.20 -0.31 -0.15 0.22 -0.30 -0.24 0.28 0.04 10 1 0.15 0.21 -0.33 0.16 0.22 -0.32 0.25 0.36 0.27 16 17 18 A' A" A' Frequencies -- 1484.1187 1488.8623 1506.6246 Red. masses -- 1.0478 1.0545 1.0519 Frc consts -- 1.3598 1.3773 1.4069 IR Inten -- 3.1624 0.6008 19.9026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 -0.04 0.01 0.01 -0.04 0.01 0.01 2 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.03 -0.03 0.04 -0.01 0.01 -0.04 0.01 -0.01 4 1 -0.15 0.25 0.12 -0.49 -0.10 -0.03 0.49 0.10 0.03 5 1 -0.24 -0.35 0.27 0.05 0.03 0.23 -0.03 -0.01 -0.25 6 1 0.24 -0.29 0.06 -0.15 0.19 -0.36 0.13 -0.16 0.37 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.15 0.25 -0.12 0.49 0.10 -0.03 0.49 0.10 -0.03 9 1 0.24 -0.29 -0.06 0.15 -0.19 -0.36 0.13 -0.16 -0.37 10 1 -0.24 -0.35 -0.27 -0.05 -0.03 0.23 -0.03 -0.01 0.25 19 20 21 A" A' A" Frequencies -- 3060.5140 3062.8970 3157.0626 Red. masses -- 1.0298 1.0295 1.1074 Frc consts -- 5.6833 5.6904 6.5032 IR Inten -- 4.6235 7.2587 0.0743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 -0.02 0.02 0.07 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.00 -0.02 -0.02 -0.07 0.00 0.00 4 1 -0.01 0.18 -0.28 0.01 -0.19 0.30 -0.01 -0.03 0.05 5 1 0.38 -0.24 0.02 -0.36 0.23 -0.02 0.42 -0.28 0.02 6 1 -0.35 -0.24 0.05 0.36 0.25 -0.04 0.39 0.29 -0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.18 -0.28 0.01 -0.19 -0.30 0.01 0.03 0.05 9 1 0.35 0.24 0.05 0.36 0.25 0.04 -0.39 -0.29 -0.05 10 1 -0.38 0.24 0.02 -0.36 0.23 0.02 -0.42 0.28 0.02 22 23 24 A' A" A' Frequencies -- 3161.2137 3168.8135 3169.2629 Red. masses -- 1.1069 1.1050 1.1054 Frc consts -- 6.5175 6.5375 6.5416 IR Inten -- 14.3691 3.2932 4.7013 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.05 0.00 0.05 0.05 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.00 -0.05 0.05 0.00 0.05 -0.05 4 1 0.01 0.00 0.00 -0.03 0.32 -0.53 0.03 -0.32 0.52 5 1 -0.42 0.28 -0.02 -0.16 0.10 0.00 0.21 -0.12 0.00 6 1 -0.39 -0.29 0.05 0.23 0.16 -0.02 -0.20 -0.14 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.03 -0.32 -0.53 0.03 -0.32 -0.52 9 1 -0.39 -0.29 -0.05 -0.23 -0.16 -0.02 -0.20 -0.14 -0.01 10 1 -0.42 0.28 0.02 0.16 -0.10 0.00 0.21 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 78.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 267.158004 268.842794 445.211334 X -0.525093 0.000000 0.851045 Y 0.851045 0.000000 0.525093 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32420 0.32217 0.19455 Rotational constants (GHZ): 6.75533 6.71300 4.05367 Zero-point vibrational energy 209642.8 (Joules/Mol) 50.10583 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.97 329.72 406.87 424.87 516.16 (Kelvin) 912.95 955.82 1300.81 1357.29 1396.91 1493.77 1586.54 1936.21 1969.28 2116.23 2135.31 2142.14 2167.69 4403.39 4406.82 4542.30 4548.28 4559.21 4559.86 Zero-point correction= 0.079849 (Hartree/Particle) Thermal correction to Energy= 0.085514 Thermal correction to Enthalpy= 0.086458 Thermal correction to Gibbs Free Energy= 0.051496 Sum of electronic and zero-point Energies= -553.107079 Sum of electronic and thermal Energies= -553.101414 Sum of electronic and thermal Enthalpies= -553.100470 Sum of electronic and thermal Free Energies= -553.135432 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.661 18.950 73.585 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 24.973 Vibrational 51.883 12.988 9.634 Vibration 1 0.630 1.866 2.321 Vibration 2 0.652 1.796 1.885 Vibration 3 0.682 1.706 1.517 Vibration 4 0.690 1.683 1.443 Vibration 5 0.734 1.557 1.128 Q Log10(Q) Ln(Q) Total Bot 0.205922D-23 -23.686298 -54.539716 Total V=0 0.110024D+14 13.041486 30.029131 Vib (Bot) 0.118775D-35 -35.925274 -82.721000 Vib (Bot) 1 0.111130D+01 0.045833 0.105534 Vib (Bot) 2 0.859755D+00 -0.065625 -0.151107 Vib (Bot) 3 0.678866D+00 -0.168216 -0.387332 Vib (Bot) 4 0.645714D+00 -0.189960 -0.437399 Vib (Bot) 5 0.511344D+00 -0.291287 -0.670712 Vib (V=0) 0.634614D+01 0.802510 1.847847 Vib (V=0) 1 0.171860D+01 0.235176 0.541512 Vib (V=0) 2 0.149457D+01 0.174518 0.401842 Vib (V=0) 3 0.134312D+01 0.128116 0.294999 Vib (V=0) 4 0.131667D+01 0.119476 0.275104 Vib (V=0) 5 0.121517D+01 0.084638 0.194887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270840D+08 7.432714 17.114455 Rotational 0.640122D+05 4.806263 11.066829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076949 -0.000071610 0.000018774 2 16 0.000038776 0.000088089 -0.000027419 3 6 -0.000043350 -0.000071610 0.000066290 4 1 0.000020041 0.000016152 -0.000008087 5 1 0.000037553 0.000022343 -0.000008587 6 1 -0.000014802 0.000014249 0.000004405 7 8 0.000012900 -0.000050358 -0.000009121 8 1 0.000014305 0.000016152 -0.000016199 9 1 -0.000009087 0.000014249 0.000012487 10 1 0.000020613 0.000022343 -0.000032543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088089 RMS 0.000037376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147322 RMS 0.000033251 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 --- 0.00234 0.00353 0.05055 0.05118 0.05569 Eigenvalues --- 0.05712 0.07867 0.08527 0.11005 0.11142 Eigenvalues --- 0.12738 0.12883 0.15591 0.16023 0.17672 Eigenvalues --- 0.18881 0.31105 0.34420 0.34535 0.34567 Eigenvalues --- 0.34950 0.35233 0.35279 0.48417 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071685 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.12D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47307 0.00001 0.00000 -0.00007 -0.00007 3.47299 R2 2.06486 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R3 2.06743 0.00000 0.00000 0.00004 0.00004 2.06747 R4 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06813 R5 3.47307 0.00001 0.00000 -0.00007 -0.00007 3.47299 R6 2.85619 -0.00004 0.00000 -0.00006 -0.00006 2.85613 R7 2.06486 -0.00001 0.00000 -0.00002 -0.00002 2.06484 R8 2.06814 0.00000 0.00000 -0.00001 -0.00001 2.06813 R9 2.06743 0.00000 0.00000 0.00004 0.00004 2.06747 A1 1.86734 0.00003 0.00000 0.00011 0.00011 1.86745 A2 1.91140 -0.00004 0.00000 -0.00049 -0.00049 1.91091 A3 1.91853 0.00005 0.00000 0.00065 0.00065 1.91917 A4 1.91177 -0.00002 0.00000 -0.00027 -0.00027 1.91151 A5 1.91640 -0.00001 0.00000 0.00016 0.00016 1.91656 A6 1.93709 -0.00001 0.00000 -0.00016 -0.00016 1.93693 A7 1.67101 0.00015 0.00000 0.00053 0.00053 1.67154 A8 1.87675 -0.00003 0.00000 -0.00027 -0.00027 1.87649 A9 1.87675 -0.00003 0.00000 -0.00027 -0.00027 1.87649 A10 1.86734 0.00003 0.00000 0.00011 0.00011 1.86745 A11 1.91853 0.00005 0.00000 0.00065 0.00065 1.91917 A12 1.91140 -0.00004 0.00000 -0.00049 -0.00049 1.91091 A13 1.91640 -0.00001 0.00000 0.00016 0.00016 1.91656 A14 1.91177 -0.00002 0.00000 -0.00027 -0.00027 1.91151 A15 1.93709 -0.00001 0.00000 -0.00016 -0.00016 1.93693 D1 -3.09656 0.00001 0.00000 -0.00036 -0.00036 -3.09692 D2 -1.16902 0.00002 0.00000 -0.00051 -0.00051 -1.16952 D3 -1.02593 -0.00001 0.00000 -0.00088 -0.00088 -1.02681 D4 0.90161 0.00000 0.00000 -0.00103 -0.00103 0.90059 D5 1.10658 -0.00002 0.00000 -0.00097 -0.00097 1.10560 D6 3.03412 -0.00001 0.00000 -0.00112 -0.00112 3.03300 D7 3.09656 -0.00001 0.00000 0.00036 0.00036 3.09692 D8 -1.10658 0.00002 0.00000 0.00097 0.00097 -1.10560 D9 1.02593 0.00001 0.00000 0.00088 0.00088 1.02681 D10 1.16902 -0.00002 0.00000 0.00051 0.00051 1.16952 D11 -3.03412 0.00001 0.00000 0.00112 0.00112 -3.03300 D12 -0.90161 0.00000 0.00000 0.00103 0.00103 -0.90059 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001697 0.001800 YES RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.350347D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8379 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,9) 1.094 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8379 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5114 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0944 -DE/DX = 0.0 ! ! R9 R(3,6) 1.094 -DE/DX = 0.0 ! ! A1 A(2,1,8) 106.9909 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.5153 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9234 -DE/DX = 0.0001 ! ! A4 A(8,1,9) 109.5366 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.8016 -DE/DX = 0.0 ! ! A6 A(9,1,10) 110.9868 -DE/DX = 0.0 ! ! A7 A(1,2,3) 95.7417 -DE/DX = 0.0001 ! ! A8 A(1,2,7) 107.53 -DE/DX = 0.0 ! ! A9 A(3,2,7) 107.53 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9909 -DE/DX = 0.0 ! ! A11 A(2,3,5) 109.9234 -DE/DX = 0.0001 ! ! A12 A(2,3,6) 109.5153 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.8016 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5366 -DE/DX = 0.0 ! ! A15 A(5,3,6) 110.9868 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -177.4197 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -66.9796 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.7814 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 51.6586 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 63.4021 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 173.8422 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4197 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -63.4021 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.7814 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 66.9796 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) -173.8422 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 33.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 30 09:43:44 2019.