Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86235/Gau-18983.inp" -scrdir="/home/scan-user-1/run/86235/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338356.cx1b/rwf ---------------------------------------------- # opt=tight rmp2/6-311g(d,p) geom=connectivity ---------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.01222 1.241 -0.00002 C -1.27089 0.71355 -0.00001 C -1.27089 -0.71355 -0.00001 C -0.01222 -1.241 -0.00002 S 1.19807 0. 0.00002 H 0.28225 2.27884 -0.00002 H -2.16818 1.31811 -0.00002 H -2.16818 -1.31811 -0.00001 H 0.28225 -2.27884 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3647 estimate D2E/DX2 ! ! R2 R(1,5) 1.7335 estimate D2E/DX2 ! ! R3 R(1,6) 1.0788 estimate D2E/DX2 ! ! R4 R(2,3) 1.4271 estimate D2E/DX2 ! ! R5 R(2,7) 1.082 estimate D2E/DX2 ! ! R6 R(3,4) 1.3647 estimate D2E/DX2 ! ! R7 R(3,8) 1.082 estimate D2E/DX2 ! ! R8 R(4,5) 1.7335 estimate D2E/DX2 ! ! R9 R(4,9) 1.0788 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.5458 estimate D2E/DX2 ! ! A2 A(2,1,6) 128.5769 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.8773 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.7365 estimate D2E/DX2 ! ! A5 A(1,2,7) 123.2928 estimate D2E/DX2 ! ! A6 A(3,2,7) 123.9708 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.7365 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.9708 estimate D2E/DX2 ! ! A9 A(4,3,8) 123.2928 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.5458 estimate D2E/DX2 ! ! A11 A(3,4,9) 128.5769 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8773 estimate D2E/DX2 ! ! A13 A(1,5,4) 91.4355 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0012 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.999 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9998 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.002 estimate D2E/DX2 ! ! D6 D(6,1,5,4) -179.999 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0005 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9996 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 179.9993 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0001 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.002 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9994 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -179.9989 estimate D2E/DX2 ! ! D14 D(8,3,4,9) -0.0003 estimate D2E/DX2 ! ! D15 D(3,4,5,1) -0.0023 estimate D2E/DX2 ! ! D16 D(9,4,5,1) 179.999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012221 1.241003 -0.000015 2 6 0 -1.270888 0.713550 -0.000013 3 6 0 -1.270888 -0.713550 -0.000008 4 6 0 -0.012221 -1.241003 -0.000017 5 16 0 1.198073 0.000000 0.000024 6 1 0 0.282249 2.278839 -0.000021 7 1 0 -2.168175 1.318112 -0.000019 8 1 0 -2.168175 -1.318112 -0.000012 9 1 0 0.282249 -2.278839 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364716 0.000000 3 C 2.324762 1.427100 0.000000 4 C 2.482006 2.324762 1.364716 0.000000 5 S 1.733465 2.570004 2.570004 1.733465 0.000000 6 H 1.078803 2.205077 3.371443 3.532138 2.455981 7 H 2.157332 1.081952 2.220985 3.346223 3.615113 8 H 3.346223 2.220985 1.081952 2.157332 3.615113 9 H 3.532138 3.371443 2.205077 1.078803 2.455981 6 7 8 9 6 H 0.000000 7 H 2.632029 0.000000 8 H 4.352314 2.636224 0.000000 9 H 4.557678 4.352314 2.632029 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012221 1.241003 0.000015 2 6 0 1.270888 0.713550 0.000013 3 6 0 1.270888 -0.713550 0.000008 4 6 0 0.012221 -1.241003 0.000017 5 16 0 -1.198073 0.000000 -0.000024 6 1 0 -0.282249 2.278839 0.000021 7 1 0 2.168175 1.318112 0.000019 8 1 0 2.168175 -1.318112 0.000012 9 1 0 -0.282249 -2.278839 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0026667 5.3688485 3.2131815 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.0358525287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.72D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.345950805 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12470206D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3640948820D-01 E2= -0.9038099961D-01 alpha-beta T2 = 0.1941181278D+00 E2= -0.5097258620D+00 beta-beta T2 = 0.3640948820D-01 E2= -0.9038099961D-01 ANorm= 0.1125583006D+01 E2 = -0.6904878612D+00 EUMP2 = -0.55203643866606D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.77D-03 Max=1.07D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=2.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-04 Max=4.32D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.35D-05 Max=9.83D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.96D-05 Max=2.95D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.96D-06 Max=3.11D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.57D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.00D-07 Max=3.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.76D-08 Max=3.50D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.14D-09 Max=6.18D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-09 Max=1.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-10 Max=2.44D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=2.64D-11 Max=3.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.98204 -11.26322 -11.26319 -11.23874 -11.23774 Alpha occ. eigenvalues -- -8.98435 -6.66634 -6.66573 -6.66419 -1.16909 Alpha occ. eigenvalues -- -0.98454 -0.98353 -0.76814 -0.74962 -0.69717 Alpha occ. eigenvalues -- -0.57774 -0.55152 -0.52533 -0.51957 -0.47345 Alpha occ. eigenvalues -- -0.34555 -0.32778 Alpha virt. eigenvalues -- 0.12118 0.14933 0.15792 0.19349 0.19571 Alpha virt. eigenvalues -- 0.20200 0.21667 0.23713 0.29751 0.34825 Alpha virt. eigenvalues -- 0.34949 0.44118 0.46283 0.47211 0.55725 Alpha virt. eigenvalues -- 0.58670 0.59176 0.60118 0.60123 0.62095 Alpha virt. eigenvalues -- 0.62365 0.69483 0.72410 0.74985 0.80750 Alpha virt. eigenvalues -- 0.81573 0.83007 0.84719 0.89276 0.94048 Alpha virt. eigenvalues -- 0.94082 0.96614 0.98037 1.00415 1.05075 Alpha virt. eigenvalues -- 1.06762 1.18241 1.19110 1.22906 1.25580 Alpha virt. eigenvalues -- 1.27612 1.31600 1.35100 1.50790 1.60753 Alpha virt. eigenvalues -- 1.61933 1.73212 1.78115 1.79846 1.80835 Alpha virt. eigenvalues -- 1.82523 1.89091 1.91198 1.92637 1.96883 Alpha virt. eigenvalues -- 1.99606 2.07520 2.08522 2.11354 2.17887 Alpha virt. eigenvalues -- 2.19371 2.20087 2.22355 2.34653 2.39318 Alpha virt. eigenvalues -- 2.40379 2.40518 2.56373 2.56615 2.68089 Alpha virt. eigenvalues -- 2.76365 2.79670 2.86254 2.93207 2.95595 Alpha virt. eigenvalues -- 2.96918 3.01064 3.05953 3.06989 3.13298 Alpha virt. eigenvalues -- 3.20578 3.33759 3.47875 3.62275 3.68225 Alpha virt. eigenvalues -- 3.70666 3.86863 3.88796 4.39366 4.42980 Alpha virt. eigenvalues -- 4.71761 8.43659 18.28666 18.45576 18.52133 Alpha virt. eigenvalues -- 24.70484 24.96800 25.29544 25.33066 192.23948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214679 0.568671 -0.099259 -0.117221 0.321580 0.413412 2 C 0.568671 4.864431 0.493146 -0.099259 -0.109721 -0.015035 3 C -0.099259 0.493146 4.864431 0.568671 -0.109721 0.002973 4 C -0.117221 -0.099259 0.568671 5.214679 0.321580 0.002684 5 S 0.321580 -0.109721 -0.109721 0.321580 15.374235 -0.027475 6 H 0.413412 -0.015035 0.002973 0.002684 -0.027475 0.483566 7 H -0.033301 0.429488 -0.035067 0.006156 0.005769 -0.003110 8 H 0.006156 -0.035067 0.429488 -0.033301 0.005769 -0.000144 9 H 0.002684 0.002973 -0.015035 0.413412 -0.027475 -0.000105 7 8 9 1 C -0.033301 0.006156 0.002684 2 C 0.429488 -0.035067 0.002973 3 C -0.035067 0.429488 -0.015035 4 C 0.006156 -0.033301 0.413412 5 S 0.005769 0.005769 -0.027475 6 H -0.003110 -0.000144 -0.000105 7 H 0.521159 -0.002016 -0.000144 8 H -0.002016 0.521159 -0.003110 9 H -0.000144 -0.003110 0.483566 Mulliken charges: 1 1 C -0.277402 2 C -0.099627 3 C -0.099627 4 C -0.277402 5 S 0.245460 6 H 0.143235 7 H 0.111064 8 H 0.111064 9 H 0.143235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134168 2 C 0.011438 3 C 0.011438 4 C -0.134168 5 S 0.245460 Electronic spatial extent (au): = 402.8030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8141 Y= 0.0000 Z= 0.0000 Tot= 0.8141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1168 YY= -31.3100 ZZ= -41.3251 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8005 YY= 4.6073 ZZ= -5.4078 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7342 YYY= 0.0000 ZZZ= -0.0001 XYY= -2.3478 XXY= 0.0000 XXZ= -0.0001 XZZ= -1.4132 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.9658 YYYY= -193.2927 ZZZZ= -52.6611 XXXY= 0.0000 XXXZ= -0.0012 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -0.0018 ZZZY= 0.0000 XXYY= -76.6313 XXZZ= -63.4178 YYZZ= -52.0383 XXYZ= 0.0000 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 2.020358525287D+02 E-N=-1.708659143184D+03 KE= 5.511726052480D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015826060 -0.004994339 0.000002342 2 6 -0.010124061 -0.006563131 -0.000000331 3 6 -0.010124061 0.006563131 -0.000001507 4 6 0.015826060 0.004994339 0.000002794 5 16 -0.010382665 0.000000000 -0.000003746 6 1 0.000669666 0.001802128 0.000000449 7 1 -0.001180333 0.000972837 -0.000000256 8 1 -0.001180333 -0.000972837 -0.000000377 9 1 0.000669666 -0.001802128 0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.015826060 RMS 0.005968525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328672 RMS 0.003339720 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01710 0.01922 0.02142 0.02173 0.02231 Eigenvalues --- 0.02322 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22642 0.31155 0.31459 0.35760 Eigenvalues --- 0.35760 0.36139 0.36139 0.40240 0.48095 Eigenvalues --- 0.51509 RFO step: Lambda=-1.02619612D-03 EMin= 1.71037156D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00941952 RMS(Int)= 0.00003797 Iteration 2 RMS(Cart)= 0.00004318 RMS(Int)= 0.00001421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57894 0.01133 0.00000 0.02210 0.02211 2.60105 R2 3.27577 -0.00758 0.00000 -0.02458 -0.02460 3.25118 R3 2.03864 0.00192 0.00000 0.00529 0.00529 2.04393 R4 2.69683 -0.00325 0.00000 -0.00668 -0.00666 2.69017 R5 2.04459 0.00152 0.00000 0.00425 0.00425 2.04884 R6 2.57894 0.01133 0.00000 0.02210 0.02211 2.60105 R7 2.04459 0.00152 0.00000 0.00425 0.00425 2.04884 R8 3.27577 -0.00758 0.00000 -0.02458 -0.02460 3.25118 R9 2.03864 0.00192 0.00000 0.00529 0.00529 2.04393 A1 1.94684 0.00152 0.00000 0.00658 0.00658 1.95342 A2 2.24409 -0.00060 0.00000 -0.00233 -0.00233 2.24177 A3 2.09225 -0.00091 0.00000 -0.00426 -0.00425 2.08800 A4 1.96762 -0.00250 0.00000 -0.00811 -0.00808 1.95954 A5 2.15186 0.00110 0.00000 0.00312 0.00311 2.15497 A6 2.16370 0.00140 0.00000 0.00499 0.00498 2.16867 A7 1.96762 -0.00250 0.00000 -0.00811 -0.00808 1.95954 A8 2.16370 0.00140 0.00000 0.00499 0.00498 2.16867 A9 2.15186 0.00110 0.00000 0.00312 0.00311 2.15497 A10 1.94684 0.00152 0.00000 0.00658 0.00658 1.95342 A11 2.24409 -0.00060 0.00000 -0.00233 -0.00233 2.24177 A12 2.09225 -0.00091 0.00000 -0.00426 -0.00425 2.08800 A13 1.59585 0.00196 0.00000 0.00306 0.00300 1.59885 D1 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D2 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D6 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D12 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D13 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14156 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00006 D16 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 Item Value Threshold Converged? Maximum Force 0.011329 0.000015 NO RMS Force 0.003340 0.000010 NO Maximum Displacement 0.024363 0.000060 NO RMS Displacement 0.009425 0.000040 NO Predicted change in Energy=-5.143058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006076 1.233487 0.000000 2 6 0 -1.279790 0.711788 -0.000021 3 6 0 -1.279790 -0.711788 -0.000023 4 6 0 -0.006076 -1.233487 0.000002 5 16 0 1.193280 0.000000 -0.000048 6 1 0 0.295142 2.272299 0.000014 7 1 0 -2.175914 1.322072 -0.000021 8 1 0 -2.175914 -1.322072 -0.000026 9 1 0 0.295142 -2.272299 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376414 0.000000 3 C 2.325176 1.423577 0.000000 4 C 2.466974 2.325176 1.376414 0.000000 5 S 1.720449 2.573464 2.573464 1.720449 0.000000 6 H 1.081601 2.217115 3.374194 3.518702 2.443357 7 H 2.171646 1.084198 2.222527 3.352474 3.619301 8 H 3.352474 2.222527 1.084198 2.171646 3.619301 9 H 3.518702 3.374194 2.217115 1.081601 2.443357 6 7 8 9 6 H 0.000000 7 H 2.647461 0.000000 8 H 4.361836 2.644144 0.000000 9 H 4.544597 4.361836 2.647461 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003816 1.233487 -0.000023 2 6 0 1.277529 0.711788 -0.000003 3 6 0 1.277529 -0.711788 0.000000 4 6 0 0.003816 -1.233487 -0.000025 5 16 0 -1.195540 0.000000 0.000024 6 1 0 -0.297402 2.272299 -0.000038 7 1 0 2.173654 1.322072 -0.000003 8 1 0 2.173654 -1.322072 0.000003 9 1 0 -0.297402 -2.272299 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0724010 5.3531267 3.2186880 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.2301803172 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.85D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344850831 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0004 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12684998D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3668461891D-01 E2= -0.9075769989D-01 alpha-beta T2 = 0.1949750555D+00 E2= -0.5106992316D+00 beta-beta T2 = 0.3668461891D-01 E2= -0.9075769989D-01 ANorm= 0.1126207926D+01 E2 = -0.6922146314D+00 EUMP2 = -0.55203706546275D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=1.02D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-03 Max=2.13D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.27D-04 Max=2.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.55D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.52D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.03D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=3.22D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=1.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.17D-07 Max=3.40D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.86D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.26D-09 Max=6.19D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.17D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.09D-11 Max=4.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005060696 -0.000306467 -0.000003680 2 6 -0.002091263 -0.002421081 0.000001188 3 6 -0.002091263 0.002421081 0.000001829 4 6 0.005060696 0.000306467 -0.000003973 5 16 -0.005964247 0.000000000 0.000005574 6 1 -0.000473725 0.000174916 -0.000000851 7 1 0.000486416 0.000234429 0.000000369 8 1 0.000486416 -0.000234428 0.000000526 9 1 -0.000473725 -0.000174916 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964247 RMS 0.002005036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003030987 RMS 0.000969560 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.27D-04 DEPred=-5.14D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 5.0454D-01 1.5489D-01 Trust test= 1.22D+00 RLast= 5.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01708 0.01923 0.02143 0.02173 0.02233 Eigenvalues --- 0.02322 0.15642 0.16000 0.16000 0.16022 Eigenvalues --- 0.21789 0.22000 0.26058 0.31148 0.35760 Eigenvalues --- 0.35915 0.36139 0.36584 0.39995 0.48041 Eigenvalues --- 0.50962 RFO step: Lambda=-1.05507419D-04 EMin= 1.70754622D-02 Quartic linear search produced a step of 0.28659. Iteration 1 RMS(Cart)= 0.00337471 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60105 0.00194 0.00634 0.00081 0.00714 2.60819 R2 3.25118 -0.00303 -0.00705 -0.00784 -0.01489 3.23629 R3 2.04393 0.00004 0.00152 -0.00084 0.00067 2.04460 R4 2.69017 -0.00099 -0.00191 -0.00158 -0.00350 2.68667 R5 2.04884 -0.00027 0.00122 -0.00175 -0.00054 2.04830 R6 2.60105 0.00194 0.00634 0.00081 0.00714 2.60819 R7 2.04884 -0.00027 0.00122 -0.00175 -0.00054 2.04830 R8 3.25118 -0.00303 -0.00705 -0.00784 -0.01489 3.23629 R9 2.04393 0.00004 0.00152 -0.00084 0.00067 2.04460 A1 1.95342 -0.00095 0.00189 -0.00658 -0.00470 1.94872 A2 2.24177 -0.00004 -0.00067 -0.00102 -0.00169 2.24008 A3 2.08800 0.00099 -0.00122 0.00761 0.00639 2.09439 A4 1.95954 -0.00006 -0.00232 0.00209 -0.00023 1.95931 A5 2.15497 -0.00045 0.00089 -0.00472 -0.00383 2.15114 A6 2.16867 0.00051 0.00143 0.00263 0.00406 2.17273 A7 1.95954 -0.00006 -0.00232 0.00209 -0.00023 1.95931 A8 2.16867 0.00051 0.00143 0.00263 0.00406 2.17273 A9 2.15497 -0.00045 0.00089 -0.00472 -0.00383 2.15114 A10 1.95342 -0.00095 0.00189 -0.00658 -0.00470 1.94872 A11 2.24177 -0.00004 -0.00067 -0.00102 -0.00169 2.24008 A12 2.08800 0.00099 -0.00122 0.00761 0.00639 2.09439 A13 1.59885 0.00201 0.00086 0.00898 0.00985 1.60870 D1 0.00004 0.00000 0.00002 -0.00016 -0.00014 -0.00010 D2 -3.14157 0.00000 0.00001 -0.00010 -0.00009 3.14153 D3 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D5 -0.00006 0.00000 -0.00003 0.00022 0.00019 0.00014 D6 3.14156 0.00000 -0.00001 0.00011 0.00010 -3.14152 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14158 0.00000 -0.00001 0.00006 0.00005 -3.14155 D9 -3.14157 0.00000 0.00001 -0.00007 -0.00006 3.14155 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00005 0.00000 -0.00002 0.00018 0.00016 0.00011 D12 3.14158 0.00000 -0.00001 0.00005 0.00005 -3.14156 D13 3.14156 0.00000 -0.00001 0.00011 0.00009 -3.14153 D14 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D15 0.00006 0.00000 0.00003 -0.00023 -0.00020 -0.00014 D16 -3.14156 0.00000 0.00001 -0.00011 -0.00010 3.14152 Item Value Threshold Converged? Maximum Force 0.003031 0.000015 NO RMS Force 0.000970 0.000010 NO Maximum Displacement 0.016918 0.000060 NO RMS Displacement 0.003374 0.000040 NO Predicted change in Energy=-8.528590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003473 1.233703 -0.000031 2 6 0 -1.280804 0.710863 0.000002 3 6 0 -1.280804 -0.710863 0.000005 4 6 0 -0.003473 -1.233703 -0.000033 5 16 0 1.184327 0.000000 0.000100 6 1 0 0.296326 2.273295 -0.000064 7 1 0 -2.174211 1.324618 -0.000011 8 1 0 -2.174211 -1.324618 -0.000006 9 1 0 0.296326 -2.273295 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380194 0.000000 3 C 2.326567 1.421727 0.000000 4 C 2.467406 2.326567 1.380194 0.000000 5 S 1.712569 2.565580 2.565580 1.712569 0.000000 6 H 1.081956 2.220029 3.375283 3.519789 2.440577 7 H 2.172641 1.083914 2.222917 3.355162 3.610317 8 H 3.355162 2.222917 1.083914 2.172641 3.610317 9 H 3.519789 3.375283 2.220029 1.081956 2.440577 6 7 8 9 6 H 0.000000 7 H 2.646419 0.000000 8 H 4.364462 2.649237 0.000000 9 H 4.546589 4.364462 2.646419 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001478 1.233703 0.000056 2 6 0 1.275853 0.710863 0.000023 3 6 0 1.275853 -0.710863 0.000021 4 6 0 -0.001478 -1.233703 0.000058 5 16 0 -1.189279 0.000000 -0.000075 6 1 0 -0.301277 2.273295 0.000090 7 1 0 2.169259 1.324618 0.000037 8 1 0 2.169259 -1.324619 0.000032 9 1 0 -0.301277 -2.273295 0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0718964 5.3881017 3.2312188 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5641123614 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344479174 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12855813D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676522219D-01 E2= -0.9091299329D-01 alpha-beta T2 = 0.1949923435D+00 E2= -0.5108414335D+00 beta-beta T2 = 0.3676522219D-01 E2= -0.9091299329D-01 ANorm= 0.1126287169D+01 E2 = -0.6926674201D+00 EUMP2 = -0.55203714659419D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=3.41D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=1.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.44D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.50D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.19D-09 Max=6.43D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.21D-11 Max=4.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097799 0.000042321 0.000008773 2 6 -0.000252310 -0.000797475 -0.000003502 3 6 -0.000252310 0.000797475 -0.000004163 4 6 0.000097799 -0.000042321 0.000009082 5 16 0.000745492 0.000000000 -0.000012814 6 1 -0.000327017 -0.000232522 0.000002219 7 1 0.000108781 0.000031201 -0.000000901 8 1 0.000108781 -0.000031201 -0.000001021 9 1 -0.000327017 0.000232522 0.000002328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797475 RMS 0.000293492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976209 RMS 0.000244679 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.11D-05 DEPred=-8.53D-05 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7479D-02 Trust test= 9.51D-01 RLast= 2.92D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01705 0.01921 0.02142 0.02170 0.02232 Eigenvalues --- 0.02320 0.14222 0.16000 0.16000 0.16025 Eigenvalues --- 0.22000 0.24987 0.25745 0.31156 0.35760 Eigenvalues --- 0.35945 0.36139 0.36714 0.40476 0.48034 Eigenvalues --- 0.50480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.01116538D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94896 0.05104 Iteration 1 RMS(Cart)= 0.00115734 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60819 0.00005 -0.00036 0.00061 0.00025 2.60844 R2 3.23629 0.00027 0.00076 -0.00028 0.00048 3.23676 R3 2.04460 -0.00031 -0.00003 -0.00078 -0.00082 2.04378 R4 2.68667 -0.00098 0.00018 -0.00258 -0.00240 2.68427 R5 2.04830 -0.00007 0.00003 -0.00024 -0.00022 2.04809 R6 2.60819 0.00005 -0.00036 0.00061 0.00025 2.60844 R7 2.04830 -0.00007 0.00003 -0.00024 -0.00022 2.04809 R8 3.23629 0.00027 0.00076 -0.00028 0.00048 3.23676 R9 2.04460 -0.00031 -0.00003 -0.00078 -0.00082 2.04378 A1 1.94872 0.00031 0.00024 0.00094 0.00118 1.94990 A2 2.24008 -0.00041 0.00009 -0.00232 -0.00223 2.23784 A3 2.09439 0.00010 -0.00033 0.00138 0.00105 2.09544 A4 1.95931 -0.00001 0.00001 -0.00027 -0.00026 1.95906 A5 2.15114 -0.00009 0.00020 -0.00072 -0.00052 2.15062 A6 2.17273 0.00009 -0.00021 0.00098 0.00078 2.17351 A7 1.95931 -0.00001 0.00001 -0.00027 -0.00026 1.95906 A8 2.17273 0.00009 -0.00021 0.00098 0.00078 2.17351 A9 2.15114 -0.00009 0.00020 -0.00072 -0.00052 2.15062 A10 1.94872 0.00031 0.00024 0.00094 0.00118 1.94990 A11 2.24008 -0.00041 0.00009 -0.00232 -0.00223 2.23784 A12 2.09439 0.00010 -0.00033 0.00138 0.00105 2.09544 A13 1.60870 -0.00061 -0.00050 -0.00134 -0.00184 1.60686 D1 -0.00010 0.00000 0.00001 0.00026 0.00027 0.00017 D2 3.14153 0.00000 0.00000 0.00016 0.00016 -3.14149 D3 3.14156 0.00000 0.00000 0.00007 0.00008 -3.14154 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00014 -0.00001 -0.00001 -0.00035 -0.00036 -0.00022 D6 -3.14152 0.00000 -0.00001 -0.00018 -0.00019 3.14148 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14155 0.00000 0.00000 -0.00010 -0.00011 3.14153 D9 3.14155 0.00000 0.00000 0.00011 0.00011 -3.14152 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00011 -0.00001 -0.00001 -0.00027 -0.00028 -0.00017 D12 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D13 -3.14153 0.00000 0.00000 -0.00016 -0.00017 3.14149 D14 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D15 -0.00014 0.00001 0.00001 0.00035 0.00036 0.00022 D16 3.14152 0.00000 0.00001 0.00018 0.00019 -3.14148 Item Value Threshold Converged? Maximum Force 0.000976 0.000015 NO RMS Force 0.000245 0.000010 NO Maximum Displacement 0.003495 0.000060 NO RMS Displacement 0.001158 0.000040 NO Predicted change in Energy=-3.668394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003148 1.232789 0.000027 2 6 0 -1.280736 0.710227 -0.000044 3 6 0 -1.280736 -0.710227 -0.000046 4 6 0 -0.003148 -1.232789 0.000028 5 16 0 1.185962 0.000000 -0.000173 6 1 0 0.294476 2.272555 0.000085 7 1 0 -2.173572 1.324611 -0.000033 8 1 0 -2.173572 -1.324611 -0.000036 9 1 0 0.294476 -2.272555 0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380326 0.000000 3 C 2.325412 1.420454 0.000000 4 C 2.465579 2.325412 1.380326 0.000000 5 S 1.712820 2.566909 2.566909 1.712820 0.000000 6 H 1.081523 2.218594 3.373170 3.517957 2.441158 7 H 2.172365 1.083800 2.222098 3.354256 3.611241 8 H 3.354256 2.222098 1.083800 2.172365 3.611241 9 H 3.517957 3.373170 2.218594 1.081523 2.441158 6 7 8 9 6 H 0.000000 7 H 2.643834 0.000000 8 H 4.362437 2.649221 0.000000 9 H 4.545109 4.362437 2.643834 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001156 1.232789 -0.000092 2 6 0 1.276431 0.710227 -0.000021 3 6 0 1.276431 -0.710227 -0.000020 4 6 0 -0.001156 -1.232789 -0.000093 5 16 0 -1.190267 0.000000 0.000108 6 1 0 -0.298781 2.272555 -0.000150 7 1 0 2.169267 1.324611 -0.000032 8 1 0 2.169267 -1.324611 -0.000030 9 1 0 -0.298781 -2.272555 -0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0825605 5.3819517 3.2307112 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5646924775 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.89D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344475650 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12863917D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676550718D-01 E2= -0.9091762658D-01 alpha-beta T2 = 0.1949844530D+00 E2= -0.5108394894D+00 beta-beta T2 = 0.3676550718D-01 E2= -0.9091762658D-01 ANorm= 0.1126283920D+01 E2 = -0.6926747425D+00 EUMP2 = -0.55203715039211D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.18D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.50D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.21D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010659 0.000152464 -0.000014378 2 6 0.000033542 -0.000026517 0.000006056 3 6 0.000033542 0.000026517 0.000006433 4 6 -0.000010659 -0.000152464 -0.000014548 5 16 0.000040953 0.000000000 0.000020786 6 1 -0.000091141 0.000045042 -0.000003659 7 1 0.000047782 0.000075405 0.000001481 8 1 0.000047782 -0.000075405 0.000001554 9 1 -0.000091141 -0.000045042 -0.000003726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152464 RMS 0.000057613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144191 RMS 0.000063970 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.80D-06 DEPred=-3.67D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-03 DXNew= 5.0454D-01 1.6042D-02 Trust test= 1.04D+00 RLast= 5.35D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01712 0.01921 0.02142 0.02171 0.02231 Eigenvalues --- 0.02320 0.11346 0.16000 0.16000 0.16095 Eigenvalues --- 0.22000 0.23918 0.28074 0.31153 0.35760 Eigenvalues --- 0.35943 0.36139 0.36769 0.46134 0.48030 Eigenvalues --- 0.51182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.29410643D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03936 -0.03796 -0.00140 Iteration 1 RMS(Cart)= 0.00055622 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60844 -0.00006 0.00002 -0.00004 -0.00002 2.60842 R2 3.23676 0.00012 0.00000 0.00042 0.00042 3.23718 R3 2.04378 0.00002 -0.00003 0.00002 -0.00001 2.04378 R4 2.68427 0.00010 -0.00010 0.00008 -0.00002 2.68425 R5 2.04809 0.00000 -0.00001 0.00002 0.00001 2.04810 R6 2.60844 -0.00006 0.00002 -0.00004 -0.00002 2.60842 R7 2.04809 0.00000 -0.00001 0.00002 0.00001 2.04810 R8 3.23676 0.00012 0.00000 0.00042 0.00042 3.23718 R9 2.04378 0.00002 -0.00003 0.00002 -0.00001 2.04378 A1 1.94990 -0.00008 0.00004 -0.00024 -0.00020 1.94970 A2 2.23784 -0.00006 -0.00009 -0.00060 -0.00069 2.23715 A3 2.09544 0.00014 0.00005 0.00084 0.00089 2.09633 A4 1.95906 0.00005 -0.00001 0.00018 0.00016 1.95922 A5 2.15062 -0.00012 -0.00003 -0.00069 -0.00072 2.14990 A6 2.17351 0.00006 0.00004 0.00051 0.00055 2.17406 A7 1.95906 0.00005 -0.00001 0.00018 0.00016 1.95922 A8 2.17351 0.00006 0.00004 0.00051 0.00055 2.17406 A9 2.15062 -0.00012 -0.00003 -0.00069 -0.00072 2.14990 A10 1.94990 -0.00008 0.00004 -0.00024 -0.00020 1.94970 A11 2.23784 -0.00006 -0.00009 -0.00060 -0.00069 2.23715 A12 2.09544 0.00014 0.00005 0.00084 0.00089 2.09633 A13 1.60686 0.00006 -0.00006 0.00013 0.00007 1.60693 D1 0.00017 -0.00001 0.00001 -0.00046 -0.00045 -0.00029 D2 -3.14149 -0.00001 0.00001 -0.00028 -0.00027 3.14142 D3 -3.14154 0.00000 0.00000 -0.00013 -0.00013 3.14151 D4 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D5 -0.00022 0.00001 -0.00001 0.00062 0.00060 0.00038 D6 3.14148 0.00001 -0.00001 0.00032 0.00031 -3.14139 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14153 0.00000 0.00000 0.00019 0.00018 -3.14148 D9 -3.14152 0.00000 0.00000 -0.00019 -0.00019 3.14148 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00017 0.00001 -0.00001 0.00047 0.00046 0.00029 D12 3.14154 0.00000 0.00000 0.00014 0.00014 -3.14151 D13 3.14149 0.00001 -0.00001 0.00028 0.00027 -3.14142 D14 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D15 0.00022 -0.00001 0.00001 -0.00062 -0.00061 -0.00038 D16 -3.14148 -0.00001 0.00001 -0.00032 -0.00031 3.14139 Item Value Threshold Converged? Maximum Force 0.000144 0.000015 NO RMS Force 0.000064 0.000010 NO Maximum Displacement 0.001556 0.000060 NO RMS Displacement 0.000556 0.000040 NO Predicted change in Energy=-3.835186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003080 1.232990 -0.000071 2 6 0 -1.280569 0.710221 0.000036 3 6 0 -1.280569 -0.710221 0.000037 4 6 0 -0.003080 -1.232990 -0.000072 5 16 0 1.186142 0.000000 0.000284 6 1 0 0.293653 2.273006 -0.000168 7 1 0 -2.173073 1.325100 0.000007 8 1 0 -2.173073 -1.325100 0.000009 9 1 0 0.293653 -2.273006 -0.000169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380314 0.000000 3 C 2.325521 1.420442 0.000000 4 C 2.465979 2.325521 1.380314 0.000000 5 S 1.713041 2.566920 2.566920 1.713041 0.000000 6 H 1.081520 2.218214 3.373102 3.518530 2.441945 7 H 2.171948 1.083808 2.222408 3.354504 3.611124 8 H 3.354504 2.222408 1.083808 2.171948 3.611124 9 H 3.518530 3.373102 2.218214 1.081520 2.441945 6 7 8 9 6 H 0.000000 7 H 2.642586 0.000000 8 H 4.362466 2.650200 0.000000 9 H 4.546012 4.362466 2.642586 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001111 1.232990 0.000158 2 6 0 1.276379 0.710221 0.000050 3 6 0 1.276379 -0.710221 0.000050 4 6 0 -0.001111 -1.232990 0.000158 5 16 0 -1.190332 0.000000 -0.000198 6 1 0 -0.297843 2.273006 0.000255 7 1 0 2.168883 1.325100 0.000079 8 1 0 2.168883 -1.325100 0.000078 9 1 0 -0.297843 -2.273006 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0801835 5.3821129 3.2303895 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5534537131 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344482740 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12859584D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676491607D-01 E2= -0.9091457563D-01 alpha-beta T2 = 0.1949902755D+00 E2= -0.5108389312D+00 beta-beta T2 = 0.3676491607D-01 E2= -0.9091457563D-01 ANorm= 0.1126285979D+01 E2 = -0.6926680824D+00 EUMP2 = -0.55203715082230D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.18D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.22D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016331 -0.000011925 0.000024671 2 6 0.000018489 0.000020077 -0.000010609 3 6 0.000018489 -0.000020077 -0.000010784 4 6 -0.000016331 0.000011925 0.000024753 5 16 -0.000014080 0.000000000 -0.000035542 6 1 -0.000008121 0.000018346 0.000006318 7 1 0.000013003 0.000022944 -0.000002562 8 1 0.000013003 -0.000022944 -0.000002594 9 1 -0.000008121 -0.000018346 0.000006347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035542 RMS 0.000016676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041242 RMS 0.000015716 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.30D-07 DEPred=-3.84D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.50D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01877 0.01920 0.02141 0.02218 0.02231 Eigenvalues --- 0.02331 0.09394 0.16000 0.16000 0.16192 Eigenvalues --- 0.22000 0.23489 0.28366 0.31153 0.35760 Eigenvalues --- 0.35948 0.36139 0.36892 0.45983 0.48031 Eigenvalues --- 0.50751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.95656302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08818 -0.06779 -0.01807 -0.00231 Iteration 1 RMS(Cart)= 0.00038066 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60842 -0.00003 0.00002 -0.00006 -0.00004 2.60837 R2 3.23718 0.00000 0.00001 0.00006 0.00007 3.23725 R3 2.04378 0.00002 -0.00002 0.00004 0.00003 2.04380 R4 2.68425 0.00004 -0.00006 0.00010 0.00004 2.68428 R5 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R6 2.60842 -0.00003 0.00002 -0.00006 -0.00004 2.60837 R7 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R8 3.23718 0.00000 0.00001 0.00006 0.00007 3.23725 R9 2.04378 0.00002 -0.00002 0.00004 0.00003 2.04380 A1 1.94970 -0.00001 0.00000 -0.00002 -0.00003 1.94967 A2 2.23715 -0.00001 -0.00011 -0.00014 -0.00025 2.23691 A3 2.09633 0.00002 0.00011 0.00016 0.00027 2.09661 A4 1.95922 0.00000 0.00001 0.00002 0.00002 1.95925 A5 2.14990 -0.00003 -0.00008 -0.00023 -0.00031 2.14959 A6 2.17406 0.00003 0.00007 0.00022 0.00029 2.17435 A7 1.95922 0.00000 0.00001 0.00002 0.00002 1.95925 A8 2.17406 0.00003 0.00007 0.00022 0.00029 2.17435 A9 2.14990 -0.00003 -0.00008 -0.00023 -0.00031 2.14959 A10 1.94970 -0.00001 0.00000 -0.00002 -0.00003 1.94967 A11 2.23715 -0.00001 -0.00011 -0.00014 -0.00025 2.23691 A12 2.09633 0.00002 0.00011 0.00016 0.00027 2.09661 A13 1.60693 0.00001 -0.00001 0.00002 0.00001 1.60694 D1 -0.00029 0.00001 -0.00003 0.00082 0.00078 0.00050 D2 3.14142 0.00001 -0.00002 0.00049 0.00047 -3.14129 D3 3.14151 0.00000 -0.00001 0.00024 0.00023 -3.14145 D4 0.00003 0.00000 0.00000 -0.00009 -0.00008 -0.00005 D5 0.00038 -0.00002 0.00005 -0.00109 -0.00105 -0.00066 D6 -3.14139 -0.00001 0.00002 -0.00057 -0.00054 3.14125 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14148 0.00000 0.00001 -0.00033 -0.00032 3.14139 D9 3.14148 0.00000 -0.00001 0.00033 0.00032 -3.14139 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00029 -0.00001 0.00004 -0.00082 -0.00079 -0.00050 D12 -3.14151 0.00000 0.00001 -0.00024 -0.00023 3.14145 D13 -3.14142 -0.00001 0.00002 -0.00049 -0.00047 3.14129 D14 -0.00003 0.00000 0.00000 0.00009 0.00008 0.00005 D15 -0.00038 0.00002 -0.00005 0.00109 0.00105 0.00066 D16 3.14139 0.00001 -0.00002 0.00057 0.00054 -3.14125 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001493 0.000060 NO RMS Displacement 0.000381 0.000040 NO Predicted change in Energy=-7.043027D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003074 1.233022 0.000099 2 6 0 -1.280531 0.710231 -0.000104 3 6 0 -1.280531 -0.710231 -0.000104 4 6 0 -0.003074 -1.233022 0.000099 5 16 0 1.186168 0.000000 -0.000506 6 1 0 0.293382 2.273133 0.000270 7 1 0 -2.172860 1.325372 -0.000065 8 1 0 -2.172860 -1.325372 -0.000066 9 1 0 0.293382 -2.273133 0.000271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380292 0.000000 3 C 2.325538 1.420462 0.000000 4 C 2.466043 2.325538 1.380292 0.000000 5 S 1.713078 2.566911 2.566911 1.713078 0.000000 6 H 1.081535 2.218076 3.373079 3.518665 2.442171 7 H 2.171750 1.083812 2.222595 3.354601 3.611049 8 H 3.354601 2.222595 1.083812 2.171750 3.611049 9 H 3.518665 3.373079 2.218076 1.081535 2.442171 6 7 8 9 6 H 0.000000 7 H 2.642082 0.000000 8 H 4.362520 2.650743 0.000000 9 H 4.546266 4.362520 2.642082 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001097 1.233022 -0.000275 2 6 0 1.276360 0.710231 -0.000072 3 6 0 1.276360 -0.710231 -0.000072 4 6 0 -0.001097 -1.233022 -0.000275 5 16 0 -1.190339 0.000000 0.000330 6 1 0 -0.297553 2.273133 -0.000446 7 1 0 2.168689 1.325372 -0.000111 8 1 0 2.168689 -1.325372 -0.000110 9 1 0 -0.297553 -2.273133 -0.000447 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0795572 5.3822685 3.2303455 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5516993294 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344486217 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12859345D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676431938D-01 E2= -0.9091352839D-01 alpha-beta T2 = 0.1949897038D+00 E2= -0.5108375234D+00 beta-beta T2 = 0.3676431938D-01 E2= -0.9091352839D-01 ANorm= 0.1126285196D+01 E2 = -0.6926645802D+00 EUMP2 = -0.55203715079701D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.18D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.22D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008762 -0.000030621 -0.000042941 2 6 0.000001896 0.000020796 0.000018548 3 6 0.000001896 -0.000020796 0.000018630 4 6 -0.000008762 0.000030621 -0.000042979 5 16 -0.000010631 0.000000000 0.000061786 6 1 0.000014724 -0.000000476 -0.000010998 7 1 -0.000002542 -0.000003486 0.000004476 8 1 -0.000002542 0.000003486 0.000004491 9 1 0.000014724 0.000000476 -0.000011012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061786 RMS 0.000021053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033102 RMS 0.000013803 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.53D-08 DEPred=-7.04D-08 R=-3.59D-01 Trust test=-3.59D-01 RLast= 2.33D-03 DXMaxT set to 1.50D-01 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.01920 0.02080 0.02141 0.02231 0.02306 Eigenvalues --- 0.04241 0.07347 0.16000 0.16000 0.16052 Eigenvalues --- 0.22000 0.23245 0.29220 0.31154 0.35760 Eigenvalues --- 0.35946 0.36139 0.36739 0.44650 0.48031 Eigenvalues --- 0.50584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66906304D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.43121 0.63954 -0.07911 0.00888 -0.00052 Iteration 1 RMS(Cart)= 0.00021713 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60837 0.00000 0.00002 -0.00003 -0.00001 2.60837 R2 3.23725 -0.00002 -0.00002 -0.00004 -0.00006 3.23719 R3 2.04380 0.00000 -0.00001 0.00002 0.00001 2.04381 R4 2.68428 0.00001 0.00000 0.00003 0.00003 2.68431 R5 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R6 2.60837 0.00000 0.00002 -0.00003 -0.00001 2.60837 R7 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R8 3.23725 -0.00002 -0.00002 -0.00004 -0.00006 3.23719 R9 2.04380 0.00000 -0.00001 0.00002 0.00001 2.04381 A1 1.94967 0.00001 -0.00001 0.00004 0.00003 1.94970 A2 2.23691 0.00001 0.00011 -0.00002 0.00009 2.23700 A3 2.09661 -0.00002 -0.00010 -0.00003 -0.00012 2.09648 A4 1.95925 -0.00001 0.00000 -0.00003 -0.00003 1.95922 A5 2.14959 0.00001 0.00013 -0.00006 0.00007 2.14966 A6 2.17435 0.00000 -0.00013 0.00008 -0.00005 2.17430 A7 1.95925 -0.00001 0.00000 -0.00003 -0.00003 1.95922 A8 2.17435 0.00000 -0.00013 0.00008 -0.00005 2.17430 A9 2.14959 0.00001 0.00013 -0.00006 0.00007 2.14966 A10 1.94967 0.00001 -0.00001 0.00004 0.00003 1.94970 A11 2.23691 0.00001 0.00011 -0.00002 0.00009 2.23700 A12 2.09661 -0.00002 -0.00010 -0.00003 -0.00012 2.09648 A13 1.60694 0.00000 0.00002 -0.00003 -0.00001 1.60693 D1 0.00050 -0.00002 -0.00048 -0.00002 -0.00050 0.00000 D2 -3.14129 -0.00002 -0.00029 -0.00001 -0.00030 3.14159 D3 -3.14145 -0.00001 -0.00014 -0.00001 -0.00015 3.14159 D4 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D5 -0.00066 0.00003 0.00064 0.00003 0.00067 0.00001 D6 3.14125 0.00002 0.00033 0.00001 0.00035 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14139 0.00001 0.00019 0.00001 0.00020 -3.14159 D9 -3.14139 -0.00001 -0.00020 -0.00001 -0.00020 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00050 0.00002 0.00048 0.00002 0.00050 0.00000 D12 3.14145 0.00001 0.00014 0.00001 0.00015 -3.14159 D13 3.14129 0.00002 0.00029 0.00001 0.00030 -3.14159 D14 0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 D15 0.00066 -0.00003 -0.00064 -0.00003 -0.00067 -0.00001 D16 -3.14125 -0.00002 -0.00033 -0.00001 -0.00035 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000956 0.000060 NO RMS Displacement 0.000217 0.000040 NO Predicted change in Energy=-5.437137D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003090 1.232994 -0.000010 2 6 0 -1.280556 0.710239 -0.000014 3 6 0 -1.280556 -0.710239 -0.000014 4 6 0 -0.003090 -1.232994 -0.000010 5 16 0 1.186136 0.000000 0.000000 6 1 0 0.293492 2.273075 -0.000011 7 1 0 -2.172913 1.325338 -0.000018 8 1 0 -2.172913 -1.325338 -0.000019 9 1 0 0.293492 -2.273075 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380287 0.000000 3 C 2.325527 1.420478 0.000000 4 C 2.465988 2.325527 1.380287 0.000000 5 S 1.713048 2.566907 2.566907 1.713048 0.000000 6 H 1.081540 2.218126 3.373098 3.518590 2.442065 7 H 2.171788 1.083812 2.222583 3.354579 3.611057 8 H 3.354579 2.222583 1.083812 2.171788 3.611057 9 H 3.518590 3.373098 2.218126 1.081540 2.442065 6 7 8 9 6 H 0.000000 7 H 2.642226 0.000000 8 H 4.362537 2.650676 0.000000 9 H 4.546149 4.362537 2.642226 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001101 1.232994 0.000002 2 6 0 1.276365 0.710239 0.000006 3 6 0 1.276365 -0.710239 0.000006 4 6 0 -0.001101 -1.232994 0.000002 5 16 0 -1.190327 0.000000 -0.000008 6 1 0 -0.297683 2.273075 0.000003 7 1 0 2.168722 1.325338 0.000010 8 1 0 2.168722 -1.325338 0.000011 9 1 0 -0.297683 -2.273075 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0798267 5.3822732 3.2303901 Standard basis: 6-311G(d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A symmetry. There are 122 symmetry adapted basis functions of A symmetry. 122 basis functions, 206 primitive gaussians, 127 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5532139311 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 122 RedAO= T EigKep= 7.90D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=29268671. 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(RHF) = -551.344486042 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0003 ExpMin= 7.71D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12859949D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676425662D-01 E2= -0.9091376300D-01 alpha-beta T2 = 0.1949885346D+00 E2= -0.5108372761D+00 beta-beta T2 = 0.3676425662D-01 E2= -0.9091376300D-01 ANorm= 0.1126284621D+01 E2 = -0.6926648021D+00 EUMP2 = -0.55203715084381D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29201053. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.18D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.21D-11 Max=4.13D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002586 -0.000004160 0.000000383 2 6 -0.000000292 0.000005878 -0.000000201 3 6 -0.000000292 -0.000005878 -0.000000120 4 6 -0.000002586 0.000004160 0.000000346 5 16 -0.000000660 0.000000000 -0.000000511 6 1 0.000002270 -0.000000057 0.000000098 7 1 0.000000938 0.000000738 -0.000000047 8 1 0.000000938 -0.000000738 -0.000000032 9 1 0.000002270 0.000000057 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005878 RMS 0.000002206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005330 RMS 0.000001555 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.68D-08 DEPred=-5.44D-08 R= 8.61D-01 Trust test= 8.61D-01 RLast= 1.43D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.01920 0.02083 0.02141 0.02231 0.02307 Eigenvalues --- 0.04992 0.09412 0.15271 0.16000 0.16000 Eigenvalues --- 0.22000 0.23571 0.28554 0.31154 0.35760 Eigenvalues --- 0.35948 0.36139 0.36556 0.42650 0.48031 Eigenvalues --- 0.50699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17873 -0.07376 -0.12993 0.02439 0.00056 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60837 0.00000 -0.00001 0.00000 0.00000 2.60836 R2 3.23719 0.00000 -0.00001 0.00001 -0.00001 3.23718 R3 2.04381 0.00000 0.00001 0.00000 0.00000 2.04382 R4 2.68431 0.00001 0.00001 0.00001 0.00002 2.68433 R5 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R6 2.60837 0.00000 -0.00001 0.00000 0.00000 2.60836 R7 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R8 3.23719 0.00000 -0.00001 0.00001 -0.00001 3.23718 R9 2.04381 0.00000 0.00001 0.00000 0.00000 2.04382 A1 1.94970 0.00000 0.00001 0.00000 0.00001 1.94971 A2 2.23700 0.00000 0.00001 0.00000 0.00001 2.23701 A3 2.09648 0.00000 -0.00002 -0.00001 -0.00002 2.09646 A4 1.95922 0.00000 -0.00001 0.00000 -0.00001 1.95921 A5 2.14966 0.00000 0.00000 0.00000 0.00000 2.14966 A6 2.17430 0.00000 0.00001 0.00000 0.00001 2.17431 A7 1.95922 0.00000 -0.00001 0.00000 -0.00001 1.95921 A8 2.17430 0.00000 0.00001 0.00000 0.00001 2.17431 A9 2.14966 0.00000 0.00000 0.00000 0.00000 2.14966 A10 1.94970 0.00000 0.00001 0.00000 0.00001 1.94971 A11 2.23700 0.00000 0.00001 0.00000 0.00001 2.23701 A12 2.09648 0.00000 -0.00002 -0.00001 -0.00002 2.09646 A13 1.60693 0.00000 0.00000 0.00000 0.00000 1.60693 D1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.998595D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3803 -DE/DX = 0.0 ! ! R2 R(1,5) 1.713 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3803 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0838 -DE/DX = 0.0 ! ! R8 R(4,5) 1.713 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0815 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.7098 -DE/DX = 0.0 ! ! A2 A(2,1,6) 128.1706 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.1196 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.255 -DE/DX = 0.0 ! ! A5 A(1,2,7) 123.1666 -DE/DX = 0.0 ! ! A6 A(3,2,7) 124.5784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.255 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.5784 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.1666 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.7098 -DE/DX = 0.0 ! ! A11 A(3,4,9) 128.1706 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.1196 -DE/DX = 0.0 ! ! A13 A(1,5,4) 92.0704 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 179.9998 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0003 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) -179.9998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0001 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0002 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -179.9999 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -179.9999 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) -0.0003 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003090 1.232994 -0.000010 2 6 0 -1.280556 0.710239 -0.000014 3 6 0 -1.280556 -0.710239 -0.000014 4 6 0 -0.003090 -1.232994 -0.000010 5 16 0 1.186136 0.000000 0.000000 6 1 0 0.293492 2.273075 -0.000011 7 1 0 -2.172913 1.325338 -0.000018 8 1 0 -2.172913 -1.325338 -0.000019 9 1 0 0.293492 -2.273075 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380287 0.000000 3 C 2.325527 1.420478 0.000000 4 C 2.465988 2.325527 1.380287 0.000000 5 S 1.713048 2.566907 2.566907 1.713048 0.000000 6 H 1.081540 2.218126 3.373098 3.518590 2.442065 7 H 2.171788 1.083812 2.222583 3.354579 3.611057 8 H 3.354579 2.222583 1.083812 2.171788 3.611057 9 H 3.518590 3.373098 2.218126 1.081540 2.442065 6 7 8 9 6 H 0.000000 7 H 2.642226 0.000000 8 H 4.362537 2.650676 0.000000 9 H 4.546149 4.362537 2.642226 0.000000 Stoichiometry C4H4S Framework group C1[X(C4H4S)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001101 1.232994 0.000002 2 6 0 1.276365 0.710239 0.000006 3 6 0 1.276365 -0.710239 0.000006 4 6 0 -0.001101 -1.232994 0.000002 5 16 0 -1.190327 0.000000 -0.000008 6 1 0 -0.297683 2.273075 0.000003 7 1 0 2.168722 1.325338 0.000010 8 1 0 2.168722 -1.325338 0.000011 9 1 0 -0.297683 -2.273075 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0798267 5.3822732 3.2303901 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -91.98374 -11.26250 -11.26247 -11.23957 -11.23853 Alpha occ. eigenvalues -- -8.98663 -6.66866 -6.66804 -6.66649 -1.17118 Alpha occ. eigenvalues -- -0.98767 -0.97995 -0.76518 -0.75099 -0.69581 Alpha occ. eigenvalues -- -0.57280 -0.55065 -0.52948 -0.52117 -0.47659 Alpha occ. eigenvalues -- -0.34575 -0.32366 Alpha virt. eigenvalues -- 0.12009 0.15077 0.15806 0.19309 0.19607 Alpha virt. eigenvalues -- 0.20350 0.21409 0.23808 0.29550 0.34764 Alpha virt. eigenvalues -- 0.35303 0.43984 0.46407 0.47281 0.56331 Alpha virt. eigenvalues -- 0.58589 0.59281 0.59537 0.60349 0.62285 Alpha virt. eigenvalues -- 0.62328 0.69357 0.72423 0.74959 0.80715 Alpha virt. eigenvalues -- 0.81683 0.82964 0.84744 0.89124 0.93499 Alpha virt. eigenvalues -- 0.94428 0.96289 0.97518 1.00377 1.03909 Alpha virt. eigenvalues -- 1.06353 1.18552 1.18786 1.22736 1.26334 Alpha virt. eigenvalues -- 1.28575 1.31648 1.34992 1.50613 1.61209 Alpha virt. eigenvalues -- 1.62548 1.73191 1.78224 1.79813 1.80879 Alpha virt. eigenvalues -- 1.82742 1.88976 1.91396 1.92810 1.97015 Alpha virt. eigenvalues -- 1.99550 2.07056 2.08485 2.11453 2.18279 Alpha virt. eigenvalues -- 2.18947 2.19655 2.22260 2.33731 2.38928 Alpha virt. eigenvalues -- 2.40011 2.40369 2.55732 2.56683 2.67865 Alpha virt. eigenvalues -- 2.75756 2.79553 2.85851 2.93257 2.95498 Alpha virt. eigenvalues -- 2.97109 3.01065 3.05056 3.06950 3.12432 Alpha virt. eigenvalues -- 3.20470 3.33573 3.47637 3.61451 3.68723 Alpha virt. eigenvalues -- 3.72210 3.85951 3.88065 4.39891 4.42878 Alpha virt. eigenvalues -- 4.72119 8.45439 18.28429 18.46538 18.52594 Alpha virt. eigenvalues -- 24.70904 24.97609 25.24034 25.29631 192.25915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235636 0.562778 -0.100718 -0.123366 0.325662 0.413278 2 C 0.562778 4.862723 0.501463 -0.100718 -0.108073 -0.014959 3 C -0.100718 0.501463 4.862723 0.562778 -0.108073 0.002903 4 C -0.123366 -0.100718 0.562778 5.235636 0.325662 0.002884 5 S 0.325662 -0.108073 -0.108073 0.325662 15.339111 -0.027944 6 H 0.413278 -0.014959 0.002903 0.002884 -0.027944 0.484086 7 H -0.033392 0.429366 -0.034740 0.006121 0.005589 -0.002916 8 H 0.006121 -0.034740 0.429366 -0.033392 0.005589 -0.000142 9 H 0.002884 0.002903 -0.014959 0.413278 -0.027944 -0.000114 7 8 9 1 C -0.033392 0.006121 0.002884 2 C 0.429366 -0.034740 0.002903 3 C -0.034740 0.429366 -0.014959 4 C 0.006121 -0.033392 0.413278 5 S 0.005589 0.005589 -0.027944 6 H -0.002916 -0.000142 -0.000114 7 H 0.520678 -0.002056 -0.000142 8 H -0.002056 0.520678 -0.002916 9 H -0.000142 -0.002916 0.484086 Mulliken charges: 1 1 C -0.288884 2 C -0.100742 3 C -0.100742 4 C -0.288884 5 S 0.270419 6 H 0.142924 7 H 0.111492 8 H 0.111492 9 H 0.142924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145960 2 C 0.010750 3 C 0.010750 4 C -0.145960 5 S 0.270419 Electronic spatial extent (au): = 401.3166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6966 Y= 0.0000 Z= 0.0000 Tot= 0.6966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0094 YY= -31.4412 ZZ= -41.3018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9080 YY= 4.4763 ZZ= -5.3843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3068 YYY= 0.0000 ZZZ= 0.0000 XYY= -2.3268 XXY= 0.0000 XXZ= 0.0000 XZZ= -1.6755 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -279.2071 YYYY= -192.6954 ZZZZ= -52.4689 XXXY= 0.0000 XXXZ= -0.0005 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0008 ZZZY= 0.0000 XXYY= -76.0350 XXZZ= -63.1537 YYZZ= -51.9130 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.025532139311D+02 E-N=-1.709654698658D+03 KE= 5.511543106211D+02 1\1\GINC-CX1-15-36-2\FOpt\RMP2-FC\6-311G(d,p)\C4H4S1\SCAN-USER-1\24-Ja n-2014\0\\# opt=tight rmp2/6-311g(d,p) geom=connectivity\\Thiophene_op t\\0,1\C,-0.0030895813,1.2329938607,-0.0000104005\C,-1.2805559931,0.71 02389516,-0.0000140204\C,-1.2805559931,-0.7102389516,-0.0000142645\C,- 0.0030895813,-1.2329938608,-0.0000100484\S,1.1861364268,-0.0000000001, 0.000000094\H,0.2934920147,2.2730745911,-0.0000106714\H,-2.1729131536, 1.3253382381,-0.0000181272\H,-2.1729131536,-1.3253382381,-0.0000185552 \H,0.2934920147,-2.2730745911,-0.0000100064\\Version=ES64L-G09RevD.01\ State=1-A\HF=-551.344486\MP2=-552.0371508\RMSD=8.140e-09\RMSF=2.206e-0 6\Dipole=-0.1220865,0.,-0.0000001\PG=C01 [X(C4H4S1)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 7 minutes 11.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:00:35 2014.