Entering Link 1 = C:\G09W\l1.exe PID= 2616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 18-Oct-2011 ****************************************** %chk=C:\G09W\Scratch\MAA.chk ------------------------------------- # opt b3lyp/lanl2dz 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=6,6=3,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- MAA OPT ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.83326 0.14719 0.21093 C -0.34349 -0.81497 0.05845 C 0.8562 0.12673 -0.15495 O 2.15348 -0.25047 0.31376 O 0.69491 1.22818 -0.74178 H -2.85378 -0.65387 0.39245 H -0.19456 -1.38568 0.9512 H -0.43045 -1.47693 -0.7777 H 2.82395 0.13884 -0.25237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.31 estimate D2E/DX2 ! ! R3 R(2,3) 1.54 estimate D2E/DX2 ! ! R4 R(2,7) 1.07 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.43 estimate D2E/DX2 ! ! R7 R(3,5) 1.2584 estimate D2E/DX2 ! ! R8 R(4,9) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A5 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A6 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(7,2,3,4) 30.0 estimate D2E/DX2 ! ! D7 D(7,2,3,5) -150.0 estimate D2E/DX2 ! ! D8 D(8,2,3,4) -90.0 estimate D2E/DX2 ! ! D9 D(8,2,3,5) 90.0 estimate D2E/DX2 ! ! D10 D(2,3,4,9) 150.0 estimate D2E/DX2 ! ! D11 D(5,3,4,9) -30.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.833260 0.147186 0.210932 2 6 0 -0.343494 -0.814971 0.058447 3 6 0 0.856197 0.126732 -0.154945 4 8 0 2.153476 -0.250473 0.313759 5 8 0 0.694911 1.228179 -0.741777 6 1 0 -2.853777 -0.653874 0.392454 7 1 0 -0.194555 -1.385682 0.951199 8 1 0 -0.430451 -1.476934 -0.777701 9 1 0 2.823953 0.138836 -0.252367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 C 2.714308 1.540000 0.000000 4 O 4.007839 2.572683 1.430000 0.000000 5 O 2.909958 2.427572 1.258400 2.329803 0.000000 6 H 1.310000 2.537525 3.830522 5.024093 4.173942 7 H 2.362844 1.070000 2.148263 2.684824 3.238764 8 H 2.362844 1.070000 2.148263 3.061399 2.930080 9 H 4.680208 3.322510 1.970203 0.960000 2.441108 6 7 8 9 6 H 0.000000 7 H 2.814107 0.000000 8 H 2.814107 1.747303 0.000000 9 H 5.768951 3.589445 3.671217 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.752230 0.121825 -0.154169 2 6 0 0.302537 -0.799489 0.312704 3 6 0 -0.952700 0.056633 0.061634 4 8 0 -2.193228 -0.573086 -0.269188 5 8 0 -0.886743 1.310360 0.147597 6 1 0 2.819996 -0.606435 0.059404 7 1 0 0.245965 -1.694965 -0.270238 8 1 0 0.359808 -1.052674 1.350739 9 1 0 -2.920699 -0.036183 0.053492 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0039838 2.2778452 1.9314268 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.0805157744 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2812. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.105826353 A.U. after 15 cycles Convg = 0.3492D-08 -V/T = 2.0322 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20535 -19.16842 -10.37301 -10.25188 -1.11962 Alpha occ. eigenvalues -- -1.04046 -0.83998 -0.71690 -0.62670 -0.53087 Alpha occ. eigenvalues -- -0.50556 -0.47640 -0.46567 -0.43265 -0.39428 Alpha occ. eigenvalues -- -0.33799 -0.32314 -0.29902 -0.24923 Alpha virt. eigenvalues -- -0.05099 0.02824 0.06438 0.07798 0.11911 Alpha virt. eigenvalues -- 0.14933 0.17759 0.21296 0.24972 0.28260 Alpha virt. eigenvalues -- 0.29630 0.32957 0.37245 0.40703 0.48666 Alpha virt. eigenvalues -- 0.50897 0.52588 0.55316 0.62830 0.68007 Alpha virt. eigenvalues -- 0.70336 0.72772 0.78682 0.87060 0.87794 Alpha virt. eigenvalues -- 0.93926 0.98949 1.06704 1.13268 1.25350 Alpha virt. eigenvalues -- 1.70911 1.82225 8.78511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 5.665619 0.260565 -0.085347 0.001305 0.004187 0.239971 2 C 0.260565 5.880624 0.100849 -0.068951 -0.086628 -0.018554 3 C -0.085347 0.100849 4.781619 0.293636 0.640725 0.004884 4 O 0.001305 -0.068951 0.293636 8.042098 -0.080254 -0.000006 5 O 0.004187 -0.086628 0.640725 -0.080254 7.768629 0.000139 6 H 0.239971 -0.018554 0.004884 -0.000006 0.000139 0.692152 7 H -0.066528 0.301450 -0.004759 0.004001 0.001969 -0.001289 8 H -0.061976 0.331335 -0.013352 -0.000842 -0.003070 -0.001309 9 H -0.000137 0.005512 -0.037361 0.263067 0.000487 0.000000 7 8 9 1 S -0.066528 -0.061976 -0.000137 2 C 0.301450 0.331335 0.005512 3 C -0.004759 -0.013352 -0.037361 4 O 0.004001 -0.000842 0.263067 5 O 0.001969 -0.003070 0.000487 6 H -0.001289 -0.001309 0.000000 7 H 0.504296 -0.022537 0.000101 8 H -0.022537 0.485814 -0.000015 9 H 0.000101 -0.000015 0.376615 Mulliken atomic charges: 1 1 S 0.042341 2 C -0.706202 3 C 0.319108 4 O -0.454054 5 O -0.246184 6 H 0.084011 7 H 0.283296 8 H 0.285952 9 H 0.391731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.126352 2 C -0.136954 3 C 0.319108 4 O -0.062323 5 O -0.246184 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 484.9854 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3550 Y= -3.1895 Z= 1.5377 Tot= 3.5586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.8521 YY= -40.5810 ZZ= -36.6626 XY= -4.3686 XZ= -1.1943 YZ= -1.6399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1798 YY= -5.5491 ZZ= -1.6307 XY= -4.3686 XZ= -1.1943 YZ= -1.6399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.4948 YYY= -5.6573 ZZZ= 2.8385 XYY= 5.1168 XXY= 1.2558 XXZ= 5.8401 XZZ= -3.6867 YZZ= -0.6114 YYZ= -0.8610 XYZ= 0.5692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.8439 YYYY= -150.8877 ZZZZ= -54.0123 XXXY= -26.2012 XXXZ= -12.3927 YYYX= 0.2239 YYYZ= 0.1854 ZZZX= 2.0235 ZZZY= -1.7878 XXYY= -126.2635 XXZZ= -105.3742 YYZZ= -32.6270 XXYZ= -4.4582 YYXZ= -0.4601 ZZXY= -1.8727 N-N= 1.520805157744D+02 E-N=-8.609056094977D+02 KE= 2.316556128305D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2812. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.015151590 0.078704337 -0.003688144 2 6 0.038714034 -0.018246316 0.013518785 3 6 -0.002171006 0.035016714 -0.016284145 4 8 -0.049108280 -0.024486609 0.003366459 5 8 0.012071952 -0.024456662 0.010065072 6 1 -0.016104211 -0.037673946 0.004938881 7 1 0.008236047 -0.013054037 0.011052109 8 1 0.006846223 -0.012385047 -0.014038563 9 1 0.016666831 0.016581566 -0.008930455 ------------------------------------------------------------------- Cartesian Forces: Max 0.078704337 RMS 0.025025217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048699015 RMS 0.019487782 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00501 0.00635 0.01295 0.06127 Eigenvalues --- 0.07191 0.11161 0.13814 0.16000 0.16000 Eigenvalues --- 0.22109 0.25000 0.25000 0.27758 0.28519 Eigenvalues --- 0.28975 0.37230 0.37230 0.40989 0.55473 Eigenvalues --- 0.80209 RFO step: Lambda=-3.97490127D-02 EMin= 2.36824145D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.08729601 RMS(Int)= 0.00821121 Iteration 2 RMS(Cart)= 0.01021802 RMS(Int)= 0.00028556 Iteration 3 RMS(Cart)= 0.00009499 RMS(Int)= 0.00027629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.04845 0.00000 0.12311 0.12311 3.48682 R2 2.47554 0.03626 0.00000 0.08874 0.08874 2.56428 R3 2.91018 -0.01431 0.00000 -0.03550 -0.03550 2.87468 R4 2.02201 0.01733 0.00000 0.03391 0.03391 2.05592 R5 2.02201 0.01807 0.00000 0.03537 0.03537 2.05737 R6 2.70231 -0.02917 0.00000 -0.05230 -0.05230 2.65001 R7 2.37803 -0.02765 0.00000 -0.02648 -0.02648 2.35155 R8 1.81414 0.02363 0.00000 0.03205 0.03205 1.84618 A1 1.91063 -0.04870 0.00000 -0.19657 -0.19657 1.71406 A2 1.91063 -0.00284 0.00000 -0.00540 -0.00531 1.90533 A3 1.91063 0.00630 0.00000 0.03748 0.03731 1.94794 A4 1.91063 0.00648 0.00000 0.03208 0.03184 1.94247 A5 1.91063 -0.00212 0.00000 -0.01298 -0.01324 1.89740 A6 1.91063 -0.00606 0.00000 -0.03560 -0.03579 1.87485 A7 1.91063 -0.00176 0.00000 -0.01557 -0.01671 1.89392 A8 2.09440 -0.03520 0.00000 -0.09795 -0.09797 1.99642 A9 2.09440 0.02705 0.00000 0.07526 0.07524 2.16963 A10 2.09440 0.00815 0.00000 0.02269 0.02267 2.11707 A11 1.91063 -0.00010 0.00000 -0.00042 -0.00042 1.91021 D1 3.14159 -0.00099 0.00000 -0.00023 -0.00034 3.14125 D2 -1.04720 -0.00147 0.00000 0.00351 0.00314 -1.04406 D3 1.04720 0.00420 0.00000 0.02703 0.02752 1.07472 D4 2.61799 0.00107 0.00000 0.01290 0.01289 2.63089 D5 -0.52360 0.00040 0.00000 0.00086 0.00076 -0.52284 D6 0.52360 -0.00361 0.00000 -0.02174 -0.02138 0.50222 D7 -2.61799 -0.00428 0.00000 -0.03378 -0.03351 -2.65151 D8 -1.57080 0.00355 0.00000 0.02707 0.02686 -1.54394 D9 1.57080 0.00289 0.00000 0.01504 0.01473 1.58552 D10 2.61799 0.00702 0.00000 0.10654 0.10670 2.72469 D11 -0.52360 0.00769 0.00000 0.11858 0.11843 -0.40517 Item Value Threshold Converged? Maximum Force 0.048699 0.000450 NO RMS Force 0.019488 0.000300 NO Maximum Displacement 0.241322 0.001800 NO RMS Displacement 0.091861 0.001200 NO Predicted change in Energy=-2.148304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.887220 0.234898 0.214957 2 6 0 -0.347969 -0.770410 0.058044 3 6 0 0.832017 0.157846 -0.187038 4 8 0 2.057098 -0.322657 0.297531 5 8 0 0.753830 1.251247 -0.775986 6 1 0 -2.762394 -0.781576 0.420354 7 1 0 -0.154762 -1.350411 0.957986 8 1 0 -0.406392 -1.453582 -0.787631 9 1 0 2.788791 0.093645 -0.198218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.845145 0.000000 3 C 2.749870 1.521214 0.000000 4 O 3.984386 2.458086 1.402325 0.000000 5 O 2.998346 2.448809 1.244387 2.308272 0.000000 6 H 1.356958 2.441483 3.764469 4.842850 4.234080 7 H 2.463069 1.087946 2.135334 2.526817 3.255891 8 H 2.459472 1.088716 2.119214 2.919820 2.943188 9 H 4.696355 3.263668 1.957859 0.976959 2.411416 6 7 8 9 6 H 0.000000 7 H 2.722566 0.000000 8 H 2.731587 1.766675 0.000000 9 H 5.653698 3.476580 3.598682 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.785679 0.137436 -0.151144 2 6 0 0.259649 -0.794403 0.304345 3 6 0 -0.955626 0.087314 0.059860 4 8 0 -2.125311 -0.615510 -0.263235 5 8 0 -0.949898 1.328816 0.144343 6 1 0 2.695756 -0.824468 0.145226 7 1 0 0.155039 -1.703809 -0.283587 8 1 0 0.260508 -1.063025 1.359402 9 1 0 -2.904630 -0.071586 -0.036832 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6410315 2.2805891 1.9177223 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.5868780920 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2819. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.126992811 A.U. after 14 cycles Convg = 0.5569D-08 -V/T = 2.0325 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2819. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.009177180 0.021024719 -0.001847936 2 6 0.021261352 -0.006447480 0.007444988 3 6 -0.001283748 0.015829352 -0.005500516 4 8 -0.017153012 -0.012196703 -0.005926444 5 8 0.004025992 -0.009850983 0.002595538 6 1 -0.003920019 -0.010737780 0.002084718 7 1 0.000208821 -0.002459763 0.002508631 8 1 -0.000683469 -0.002997268 -0.004007944 9 1 0.006721263 0.007835905 0.002648964 ------------------------------------------------------------------- Cartesian Forces: Max 0.021261352 RMS 0.009120170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016559558 RMS 0.006597365 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.12D-02 DEPred=-2.15D-02 R= 9.85D-01 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0331D+00 Trust test= 9.85D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00489 0.00635 0.01270 0.06145 Eigenvalues --- 0.07448 0.11157 0.13788 0.15829 0.18198 Eigenvalues --- 0.21610 0.23292 0.25017 0.27553 0.28558 Eigenvalues --- 0.29110 0.37196 0.37453 0.40823 0.55285 Eigenvalues --- 0.79552 RFO step: Lambda=-6.55192193D-03 EMin= 2.36783287D-03 Quartic linear search produced a step of 0.49720. Iteration 1 RMS(Cart)= 0.07122651 RMS(Int)= 0.05547003 Iteration 2 RMS(Cart)= 0.05129958 RMS(Int)= 0.00637340 Iteration 3 RMS(Cart)= 0.00609078 RMS(Int)= 0.00019095 Iteration 4 RMS(Cart)= 0.00006605 RMS(Int)= 0.00017915 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48682 0.01656 0.06121 0.01443 0.07564 3.56246 R2 2.56428 0.01088 0.04412 0.00283 0.04695 2.61123 R3 2.87468 -0.00399 -0.01765 0.00041 -0.01725 2.85743 R4 2.05592 0.00342 0.01686 -0.00585 0.01101 2.06693 R5 2.05737 0.00503 0.01759 -0.00043 0.01716 2.07453 R6 2.65001 -0.00874 -0.02600 -0.00159 -0.02759 2.62242 R7 2.35155 -0.01014 -0.01317 -0.00415 -0.01732 2.33423 R8 1.84618 0.00702 0.01593 0.00080 0.01673 1.86292 A1 1.71406 -0.01023 -0.09774 0.03199 -0.06575 1.64831 A2 1.90533 0.00300 -0.00264 0.02438 0.02175 1.92708 A3 1.94794 -0.00048 0.01855 -0.02218 -0.00395 1.94399 A4 1.94247 -0.00170 0.01583 -0.03958 -0.02391 1.91857 A5 1.89740 -0.00031 -0.00658 0.01374 0.00695 1.90435 A6 1.87485 -0.00045 -0.01779 0.02056 0.00277 1.87762 A7 1.89392 -0.00006 -0.00831 0.00571 -0.00328 1.89065 A8 1.99642 -0.01596 -0.04871 -0.03414 -0.08287 1.91355 A9 2.16963 0.01146 0.03741 0.02172 0.05911 2.22874 A10 2.11707 0.00449 0.01127 0.01254 0.02380 2.14087 A11 1.91021 0.00347 -0.00021 0.03094 0.03073 1.94094 D1 3.14125 0.00026 -0.00017 0.04764 0.04733 -3.09461 D2 -1.04406 0.00155 0.00156 0.06686 0.06813 -0.97593 D3 1.07472 -0.00005 0.01368 0.03090 0.04502 1.11974 D4 2.63089 0.00094 0.00641 0.05323 0.05967 2.69056 D5 -0.52284 0.00081 0.00038 0.06404 0.06443 -0.45841 D6 0.50222 -0.00014 -0.01063 0.05684 0.04631 0.54853 D7 -2.65151 -0.00026 -0.01666 0.06766 0.05106 -2.60044 D8 -1.54394 0.00034 0.01336 0.03171 0.04497 -1.49896 D9 1.58552 0.00022 0.00732 0.04253 0.04973 1.63525 D10 2.72469 0.00675 0.05305 0.35963 0.41272 3.13741 D11 -0.40517 0.00681 0.05888 0.34909 0.40793 0.00275 Item Value Threshold Converged? Maximum Force 0.016560 0.000450 NO RMS Force 0.006597 0.000300 NO Maximum Displacement 0.368109 0.001800 NO RMS Displacement 0.108418 0.001200 NO Predicted change in Energy=-6.508878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.929162 0.257672 0.200324 2 6 0 -0.341891 -0.745892 0.035055 3 6 0 0.828948 0.163993 -0.261011 4 8 0 2.003317 -0.427993 0.181917 5 8 0 0.806531 1.267876 -0.814830 6 1 0 -2.714168 -0.834875 0.515740 7 1 0 -0.132570 -1.313945 0.946008 8 1 0 -0.431607 -1.453107 -0.799780 9 1 0 2.783602 0.145272 -0.003423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.885174 0.000000 3 C 2.797995 1.512088 0.000000 4 O 3.991850 2.371209 1.387723 0.000000 5 O 3.087890 2.469097 1.235223 2.302558 0.000000 6 H 1.381803 2.422121 3.762280 4.746752 4.311299 7 H 2.500753 1.093771 2.136753 2.435315 3.263167 8 H 2.483877 1.097794 2.119974 2.818412 2.989476 9 H 4.718505 3.250286 1.971642 0.985813 2.414007 6 7 8 9 6 H 0.000000 7 H 2.660693 0.000000 8 H 2.706083 1.776673 0.000000 9 H 5.608537 3.396291 3.677849 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.820464 0.146194 -0.134142 2 6 0 0.230892 -0.781667 0.273553 3 6 0 -0.970099 0.113534 0.067036 4 8 0 -2.088107 -0.661703 -0.206533 5 8 0 -1.012488 1.346529 0.127864 6 1 0 2.640893 -0.942327 0.092569 7 1 0 0.121346 -1.676416 -0.345930 8 1 0 0.237373 -1.089971 1.327146 9 1 0 -2.887030 -0.100203 -0.341697 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4656207 2.2557875 1.8821262 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6780929469 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.132523709 A.U. after 15 cycles Convg = 0.2277D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.002625911 0.000956133 -0.000290242 2 6 0.003684102 -0.005404942 -0.001510806 3 6 -0.001241961 0.001761870 0.002273956 4 8 0.002922687 0.000078879 0.000233452 5 8 0.000197591 0.000400009 -0.000270467 6 1 0.000000444 0.000525289 0.000271930 7 1 -0.000925294 0.001657190 -0.000848791 8 1 -0.001140185 0.000669076 0.000842301 9 1 -0.000871473 -0.000643504 -0.000701333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005404942 RMS 0.001726163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003006387 RMS 0.001090290 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.53D-03 DEPred=-6.51D-03 R= 8.50D-01 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 8.4853D-01 1.8733D+00 Trust test= 8.50D-01 RLast= 6.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00476 0.00634 0.01740 0.05974 Eigenvalues --- 0.07374 0.11201 0.13835 0.15830 0.18144 Eigenvalues --- 0.20917 0.22803 0.25024 0.27072 0.28598 Eigenvalues --- 0.29066 0.37192 0.37575 0.40963 0.55299 Eigenvalues --- 0.79447 RFO step: Lambda=-7.20877569D-04 EMin= 2.36575300D-03 Quartic linear search produced a step of -0.04768. Iteration 1 RMS(Cart)= 0.08699521 RMS(Int)= 0.00433074 Iteration 2 RMS(Cart)= 0.00641968 RMS(Int)= 0.00130464 Iteration 3 RMS(Cart)= 0.00002020 RMS(Int)= 0.00130457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56246 0.00301 -0.00361 0.01752 0.01391 3.57638 R2 2.61123 -0.00036 -0.00224 0.00344 0.00120 2.61243 R3 2.85743 0.00143 0.00082 0.00303 0.00385 2.86129 R4 2.06693 -0.00175 -0.00052 -0.00325 -0.00377 2.06316 R5 2.07453 -0.00098 -0.00082 -0.00079 -0.00161 2.07292 R6 2.62242 0.00184 0.00132 0.00158 0.00289 2.62531 R7 2.33423 0.00047 0.00083 -0.00103 -0.00020 2.33403 R8 1.86292 -0.00094 -0.00080 0.00001 -0.00079 1.86212 A1 1.64831 0.00089 0.00313 -0.00242 0.00071 1.64902 A2 1.92708 -0.00111 -0.00104 -0.00454 -0.00558 1.92150 A3 1.94399 -0.00007 0.00019 -0.00475 -0.00456 1.93943 A4 1.91857 -0.00082 0.00114 -0.00899 -0.00783 1.91074 A5 1.90435 0.00018 -0.00033 0.00082 0.00046 1.90480 A6 1.87762 0.00167 -0.00013 0.01247 0.01231 1.88993 A7 1.89065 0.00025 0.00016 0.00583 0.00594 1.89659 A8 1.91355 0.00161 0.00395 -0.00185 -0.00200 1.91155 A9 2.22874 -0.00057 -0.00282 0.00297 -0.00397 2.22478 A10 2.14087 -0.00105 -0.00113 -0.00221 -0.00747 2.13340 A11 1.94094 -0.00068 -0.00146 -0.00158 -0.00304 1.93790 D1 -3.09461 0.00077 -0.00226 0.05051 0.04825 -3.04636 D2 -0.97593 0.00019 -0.00325 0.04523 0.04200 -0.93393 D3 1.11974 -0.00009 -0.00215 0.04352 0.04137 1.16111 D4 2.69056 0.00081 -0.00284 0.19928 0.19633 2.88689 D5 -0.45841 -0.00015 -0.00307 0.03233 0.02938 -0.42903 D6 0.54853 0.00150 -0.00221 0.20762 0.20531 0.75384 D7 -2.60044 0.00054 -0.00243 0.04067 0.03837 -2.56207 D8 -1.49896 0.00018 -0.00214 0.19336 0.19107 -1.30790 D9 1.63525 -0.00078 -0.00237 0.02641 0.02413 1.65938 D10 3.13741 -0.00115 -0.01968 -0.07958 -0.09896 3.03844 D11 0.00275 -0.00025 -0.01945 0.07731 0.05756 0.06032 Item Value Threshold Converged? Maximum Force 0.003006 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.229087 0.001800 NO RMS Displacement 0.087257 0.001200 NO Predicted change in Energy=-4.147223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.957124 0.239059 0.118457 2 6 0 -0.336811 -0.737561 0.068543 3 6 0 0.827767 0.198983 -0.174824 4 8 0 2.018384 -0.455614 0.114937 5 8 0 0.800738 1.304332 -0.725260 6 1 0 -2.729686 -0.851437 0.472164 7 1 0 -0.173312 -1.276474 1.003858 8 1 0 -0.372355 -1.463310 -0.753225 9 1 0 2.795400 0.101022 -0.124650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892536 0.000000 3 C 2.800579 1.514128 0.000000 4 O 4.035746 2.372464 1.389254 0.000000 5 O 3.074487 2.468494 1.235114 2.299131 0.000000 6 H 1.382441 2.429348 3.765296 4.777913 4.306397 7 H 2.502551 1.091775 2.137387 2.503502 3.255638 8 H 2.483825 1.096941 2.130272 2.735834 3.006123 9 H 4.760740 3.248275 1.970709 0.985394 2.405694 6 7 8 9 6 H 0.000000 7 H 2.645449 0.000000 8 H 2.726349 1.778164 0.000000 9 H 5.638258 3.461832 3.588442 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.833769 0.147483 -0.087275 2 6 0 0.220925 -0.803078 0.189961 3 6 0 -0.965608 0.115657 -0.011654 4 8 0 -2.123772 -0.641777 -0.134025 5 8 0 -0.991491 1.345327 0.101258 6 1 0 2.639848 -0.968635 0.037867 7 1 0 0.139626 -1.648492 -0.496070 8 1 0 0.191906 -1.181926 1.218995 9 1 0 -2.921491 -0.064546 -0.172098 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7328933 2.2384251 1.8585654 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.5672714596 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.131813048 A.U. after 14 cycles Convg = 0.4319D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.001088966 -0.000148548 0.000233060 2 6 0.000277946 0.000879044 0.004713724 3 6 0.000463500 -0.007733142 -0.017789903 4 8 0.001596465 0.001133168 0.005180806 5 8 -0.001015796 0.004215137 0.006390143 6 1 0.000223218 0.000584454 0.000087050 7 1 -0.001074928 -0.000163552 0.000332053 8 1 0.001263411 0.001312302 0.000648631 9 1 -0.000644850 -0.000078862 0.000204437 ------------------------------------------------------------------- Cartesian Forces: Max 0.017789903 RMS 0.004290512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003826310 RMS 0.001943542 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 7.11D-04 DEPred=-4.15D-04 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.74D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.74091. Iteration 1 RMS(Cart)= 0.06464566 RMS(Int)= 0.00228597 Iteration 2 RMS(Cart)= 0.00350418 RMS(Int)= 0.00025014 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00025012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57638 0.00099 -0.01031 0.00000 -0.01031 3.56607 R2 2.61243 -0.00057 -0.00089 0.00000 -0.00089 2.61154 R3 2.86129 -0.00026 -0.00286 0.00000 -0.00286 2.85843 R4 2.06316 0.00020 0.00279 0.00000 0.00279 2.06595 R5 2.07292 -0.00140 0.00119 0.00000 0.00119 2.07411 R6 2.62531 0.00145 -0.00214 0.00000 -0.00214 2.62317 R7 2.33403 0.00094 0.00015 0.00000 0.00015 2.33418 R8 1.86212 -0.00061 0.00059 0.00000 0.00059 1.86271 A1 1.64902 0.00043 -0.00053 0.00000 -0.00053 1.64849 A2 1.92150 0.00000 0.00413 0.00000 0.00413 1.92563 A3 1.93943 -0.00083 0.00338 0.00000 0.00338 1.94281 A4 1.91074 0.00088 0.00580 0.00000 0.00580 1.91654 A5 1.90480 0.00125 -0.00034 0.00000 -0.00033 1.90447 A6 1.88993 -0.00150 -0.00912 0.00000 -0.00912 1.88081 A7 1.89659 0.00019 -0.00440 0.00000 -0.00439 1.89219 A8 1.91155 0.00054 0.00148 0.00000 0.00227 1.91382 A9 2.22478 0.00025 0.00294 0.00000 0.00373 2.22851 A10 2.13340 0.00032 0.00553 0.00000 0.00632 2.13972 A11 1.93790 -0.00049 0.00225 0.00000 0.00225 1.94015 D1 -3.04636 -0.00057 -0.03575 0.00000 -0.03575 -3.08211 D2 -0.93393 0.00045 -0.03112 0.00000 -0.03112 -0.96505 D3 1.16111 0.00073 -0.03065 0.00000 -0.03065 1.13046 D4 2.88689 -0.00355 -0.14546 0.00000 -0.14546 2.74142 D5 -0.42903 0.00360 -0.02177 0.00000 -0.02177 -0.45080 D6 0.75384 -0.00332 -0.15212 0.00000 -0.15212 0.60172 D7 -2.56207 0.00383 -0.02843 0.00000 -0.02844 -2.59050 D8 -1.30790 -0.00339 -0.14156 0.00000 -0.14156 -1.44945 D9 1.65938 0.00376 -0.01787 0.00000 -0.01787 1.64151 D10 3.03844 0.00348 0.07332 0.00000 0.07329 3.11173 D11 0.06032 -0.00321 -0.04265 0.00000 -0.04261 0.01770 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.170730 0.001800 NO RMS Displacement 0.064647 0.001200 NO Predicted change in Energy=-1.088781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.937941 0.252729 0.179160 2 6 0 -0.340933 -0.743389 0.043542 3 6 0 0.828157 0.173832 -0.239204 4 8 0 2.008070 -0.435568 0.164916 5 8 0 0.805026 1.278065 -0.792231 6 1 0 -2.718655 -0.840080 0.504877 7 1 0 -0.142803 -1.303520 0.961257 8 1 0 -0.416370 -1.455773 -0.788014 9 1 0 2.788449 0.132705 -0.034304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.887082 0.000000 3 C 2.798670 1.512617 0.000000 4 O 4.005616 2.372194 1.388120 0.000000 5 O 3.085253 2.469416 1.235195 2.302169 0.000000 6 H 1.381969 2.423993 3.763183 4.756168 4.311074 7 H 2.501221 1.093254 2.136922 2.452296 3.261546 8 H 2.483864 1.097573 2.122652 2.797643 2.994277 9 H 4.732731 3.250636 1.971401 0.985705 2.412524 6 7 8 9 6 H 0.000000 7 H 2.656704 0.000000 8 H 2.711302 1.777068 0.000000 9 H 5.618294 3.412642 3.655435 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.824789 0.146541 -0.122142 2 6 0 0.228368 -0.787604 0.251878 3 6 0 -0.968582 0.114240 0.046943 4 8 0 -2.098977 -0.656380 -0.188066 5 8 0 -1.007053 1.346582 0.121497 6 1 0 2.640604 -0.950823 0.078046 7 1 0 0.125405 -1.669703 -0.385700 8 1 0 0.225605 -1.114814 1.299538 9 1 0 -2.898718 -0.090744 -0.297990 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5414716 2.2498078 1.8743337 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6324010322 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.132620504 A.U. after 13 cycles Convg = 0.4580D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.002223421 0.000654164 -0.000190432 2 6 0.002880288 -0.003587830 0.000129444 3 6 -0.000627269 -0.000821900 -0.002834349 4 8 0.002339142 0.000448324 0.001416618 5 8 -0.000167027 0.001257201 0.001509458 6 1 0.000057852 0.000540798 0.000222150 7 1 -0.000923012 0.001192433 -0.000552976 8 1 -0.000494778 0.000811097 0.000765265 9 1 -0.000841776 -0.000494286 -0.000465178 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587830 RMS 0.001398999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002475121 RMS 0.000863926 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00599 0.01612 0.04383 0.06025 Eigenvalues --- 0.07177 0.11088 0.14168 0.15639 0.17953 Eigenvalues --- 0.20938 0.22769 0.24909 0.25525 0.28586 Eigenvalues --- 0.28995 0.37042 0.37303 0.40522 0.55178 Eigenvalues --- 0.79419 RFO step: Lambda=-6.67042036D-04 EMin= 1.51870762D-03 Quartic linear search produced a step of -0.00651. Iteration 1 RMS(Cart)= 0.09110001 RMS(Int)= 0.00422217 Iteration 2 RMS(Cart)= 0.00515299 RMS(Int)= 0.00007365 Iteration 3 RMS(Cart)= 0.00001739 RMS(Int)= 0.00007240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56607 0.00248 -0.00002 0.02078 0.02076 3.58683 R2 2.61154 -0.00042 0.00000 0.00011 0.00010 2.61165 R3 2.85843 0.00084 -0.00001 0.00603 0.00602 2.86445 R4 2.06595 -0.00124 0.00001 -0.00614 -0.00613 2.05982 R5 2.07411 -0.00107 0.00000 -0.00390 -0.00390 2.07022 R6 2.62317 0.00158 0.00000 0.00597 0.00596 2.62913 R7 2.33418 0.00045 0.00000 0.00038 0.00038 2.33456 R8 1.86271 -0.00086 0.00000 -0.00204 -0.00204 1.86067 A1 1.64849 0.00076 0.00000 0.00268 0.00268 1.65117 A2 1.92563 -0.00080 0.00001 -0.01025 -0.01026 1.91537 A3 1.94281 -0.00024 0.00001 -0.00743 -0.00745 1.93536 A4 1.91654 -0.00038 0.00001 -0.00966 -0.00960 1.90693 A5 1.90447 0.00041 0.00000 0.00212 0.00201 1.90649 A6 1.88081 0.00083 -0.00002 0.01641 0.01633 1.89715 A7 1.89219 0.00024 -0.00001 0.01001 0.00989 1.90208 A8 1.91382 0.00111 0.00000 0.00745 0.00726 1.92108 A9 2.22851 -0.00044 0.00000 -0.00114 -0.00133 2.22718 A10 2.13972 -0.00062 0.00001 -0.00471 -0.00489 2.13483 A11 1.94015 -0.00063 0.00001 -0.00734 -0.00733 1.93282 D1 -3.08211 0.00043 -0.00008 0.07691 0.07681 -3.00529 D2 -0.96505 0.00024 -0.00007 0.06761 0.06757 -0.89748 D3 1.13046 0.00013 -0.00007 0.06899 0.06890 1.19936 D4 2.74142 -0.00029 -0.00033 0.15621 0.15590 2.89732 D5 -0.45080 0.00083 -0.00005 0.19187 0.19186 -0.25894 D6 0.60172 0.00025 -0.00035 0.17073 0.17042 0.77214 D7 -2.59050 0.00138 -0.00006 0.20640 0.20638 -2.38412 D8 -1.44945 -0.00071 -0.00032 0.14853 0.14812 -1.30133 D9 1.64151 0.00041 -0.00004 0.18419 0.18409 1.82559 D10 3.11173 0.00004 0.00017 -0.03663 -0.03649 3.07524 D11 0.01770 -0.00101 -0.00010 -0.07023 -0.07030 -0.05260 Item Value Threshold Converged? Maximum Force 0.002475 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.279541 0.001800 NO RMS Displacement 0.091639 0.001200 NO Predicted change in Energy=-4.048725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.955775 0.233870 0.062494 2 6 0 -0.334842 -0.753654 0.056914 3 6 0 0.831186 0.177621 -0.209107 4 8 0 2.030139 -0.459985 0.093574 5 8 0 0.789138 1.333057 -0.644304 6 1 0 -2.729140 -0.824747 0.499789 7 1 0 -0.182499 -1.255965 1.012212 8 1 0 -0.372503 -1.505497 -0.738986 9 1 0 2.797297 0.114301 -0.132586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.898067 0.000000 3 C 2.800729 1.515804 0.000000 4 O 4.045974 2.383426 1.391274 0.000000 5 O 3.040119 2.471720 1.235393 2.302074 0.000000 6 H 1.382024 2.435951 3.766059 4.790490 4.282914 7 H 2.503214 1.090008 2.138772 2.524529 3.223532 8 H 2.484858 1.095511 2.136007 2.749352 3.068512 9 H 4.758576 3.255695 1.968618 0.984624 2.404147 6 7 8 9 6 H 0.000000 7 H 2.633231 0.000000 8 H 2.748040 1.779062 0.000000 9 H 5.641207 3.473813 3.610969 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.830178 0.149422 -0.065925 2 6 0 0.217004 -0.825389 0.157839 3 6 0 -0.968569 0.110693 0.032036 4 8 0 -2.141170 -0.622032 -0.122121 5 8 0 -0.961486 1.345499 0.069485 6 1 0 2.636305 -0.972976 -0.085178 7 1 0 0.132661 -1.614131 -0.589751 8 1 0 0.203340 -1.277300 1.155704 9 1 0 -2.924523 -0.025914 -0.144144 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7781384 2.2436330 1.8582475 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.4558054672 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2822. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.132935233 A.U. after 14 cycles Convg = 0.4801D-08 -V/T = 2.0327 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2822. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 0.000454370 -0.000180006 0.000520981 2 6 -0.000114463 0.001860453 -0.002024550 3 6 -0.000427861 0.000061427 0.000254178 4 8 -0.001058304 -0.001008417 -0.001052310 5 8 -0.000328176 -0.000414475 -0.000149310 6 1 0.000316761 0.000025986 -0.000187807 7 1 0.000066281 -0.000632865 0.001220618 8 1 0.000978734 -0.000080473 0.000690261 9 1 0.000112658 0.000368370 0.000727941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024550 RMS 0.000770551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001889647 RMS 0.000667540 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= -3.15D-04 DEPred=-4.05D-04 R= 7.77D-01 SS= 1.41D+00 RLast= 4.60D-01 DXNew= 7.1352D-01 1.3793D+00 Trust test= 7.77D-01 RLast= 4.60D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00153 0.00628 0.01899 0.04431 0.06159 Eigenvalues --- 0.07287 0.11106 0.14217 0.15751 0.18138 Eigenvalues --- 0.21010 0.22727 0.25113 0.26261 0.28954 Eigenvalues --- 0.29389 0.36917 0.37903 0.40642 0.55167 Eigenvalues --- 0.79462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.14989191D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90292 0.09708 Iteration 1 RMS(Cart)= 0.03068275 RMS(Int)= 0.00056689 Iteration 2 RMS(Cart)= 0.00054208 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000683 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.58683 -0.00073 -0.00202 0.00234 0.00033 3.58715 R2 2.61165 -0.00027 -0.00001 -0.00068 -0.00069 2.61096 R3 2.86445 -0.00189 -0.00058 -0.00476 -0.00534 2.85911 R4 2.05982 0.00137 0.00060 0.00205 0.00265 2.06246 R5 2.07022 -0.00048 0.00038 -0.00196 -0.00158 2.06864 R6 2.62913 -0.00058 -0.00058 -0.00010 -0.00068 2.62845 R7 2.33456 -0.00033 -0.00004 -0.00038 -0.00041 2.33414 R8 1.86067 0.00013 0.00020 -0.00015 0.00005 1.86072 A1 1.65117 -0.00059 -0.00026 -0.00261 -0.00287 1.64830 A2 1.91537 0.00011 0.00100 -0.00104 -0.00005 1.91532 A3 1.93536 -0.00028 0.00072 -0.00414 -0.00341 1.93195 A4 1.90693 0.00086 0.00093 0.00607 0.00700 1.91393 A5 1.90649 0.00011 -0.00020 -0.00030 -0.00049 1.90599 A6 1.89715 -0.00061 -0.00159 0.00038 -0.00121 1.89594 A7 1.90208 -0.00020 -0.00096 -0.00089 -0.00183 1.90025 A8 1.92108 -0.00141 -0.00070 -0.00384 -0.00453 1.91655 A9 2.22718 0.00030 0.00013 0.00092 0.00107 2.22825 A10 2.13483 0.00110 0.00048 0.00295 0.00344 2.13827 A11 1.93282 0.00010 0.00071 -0.00095 -0.00023 1.93258 D1 -3.00529 -0.00016 -0.00746 0.00136 -0.00609 -3.01139 D2 -0.89748 -0.00014 -0.00656 -0.00237 -0.00893 -0.90641 D3 1.19936 -0.00001 -0.00669 -0.00215 -0.00884 1.19052 D4 2.89732 -0.00017 -0.01513 0.07452 0.05938 2.95671 D5 -0.25894 -0.00026 -0.01863 0.07668 0.05805 -0.20089 D6 0.77214 0.00005 -0.01654 0.08049 0.06394 0.83608 D7 -2.38412 -0.00004 -0.02004 0.08265 0.06261 -2.32151 D8 -1.30133 0.00058 -0.01438 0.08151 0.06714 -1.23419 D9 1.82559 0.00049 -0.01787 0.08368 0.06581 1.89140 D10 3.07524 0.00066 0.00354 0.02664 0.03019 3.10543 D11 -0.05260 0.00075 0.00682 0.02463 0.03145 -0.02114 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.081780 0.001800 NO RMS Displacement 0.030707 0.001200 NO Predicted change in Energy=-6.403500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.958385 0.230652 0.040948 2 6 0 -0.333107 -0.749734 0.066043 3 6 0 0.829256 0.180931 -0.202052 4 8 0 2.028203 -0.477470 0.050298 5 8 0 0.784492 1.348846 -0.601583 6 1 0 -2.729336 -0.829093 0.478623 7 1 0 -0.189647 -1.233845 1.033632 8 1 0 -0.353820 -1.517144 -0.714320 9 1 0 2.795344 0.105857 -0.151589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.898240 0.000000 3 C 2.798654 1.512978 0.000000 4 O 4.049002 2.377007 1.390916 0.000000 5 O 3.030937 2.469574 1.235174 2.303735 0.000000 6 H 1.381660 2.432782 3.761255 4.789706 4.272850 7 H 2.501722 1.091409 2.136977 2.541242 3.208297 8 H 2.489950 1.094675 2.132028 2.709169 3.085833 9 H 4.759264 3.250632 1.968168 0.984649 2.406459 6 7 8 9 6 H 0.000000 7 H 2.630946 0.000000 8 H 2.745833 1.778355 0.000000 9 H 5.638562 3.479903 3.587204 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.830228 0.148204 -0.048678 2 6 0 0.212305 -0.829684 0.122717 3 6 0 -0.967271 0.112570 0.023416 4 8 0 -2.145453 -0.617619 -0.092157 5 8 0 -0.951585 1.347297 0.052678 6 1 0 2.630755 -0.976918 -0.096026 7 1 0 0.134262 -1.586352 -0.659931 8 1 0 0.182976 -1.325061 1.098449 9 1 0 -2.925538 -0.017664 -0.124615 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8269292 2.2481569 1.8581170 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.5574576309 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2821. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.133027385 A.U. after 12 cycles Convg = 0.6787D-08 -V/T = 2.0327 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2821. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 0.000765515 -0.000590597 0.000422371 2 6 -0.001350151 0.001406411 -0.000921593 3 6 -0.000050418 0.000086878 -0.000219861 4 8 -0.000281609 0.000007916 -0.000390765 5 8 0.000147784 -0.000202439 0.000152437 6 1 0.000034922 -0.000013864 -0.000196946 7 1 0.000064303 -0.000358447 0.000552754 8 1 0.000446680 -0.000354114 0.000376139 9 1 0.000222973 0.000018257 0.000225465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406411 RMS 0.000515883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000988021 RMS 0.000307994 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -9.22D-05 DEPred=-6.40D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.2000D+00 4.8361D-01 Trust test= 1.44D+00 RLast= 1.61D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- 0.00089 0.00610 0.01839 0.04398 0.06048 Eigenvalues --- 0.07066 0.11045 0.13963 0.15613 0.18076 Eigenvalues --- 0.21005 0.23257 0.25099 0.25796 0.28935 Eigenvalues --- 0.32596 0.37054 0.37431 0.40757 0.55186 Eigenvalues --- 0.79433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.01685035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79951 -0.77129 -0.02821 Iteration 1 RMS(Cart)= 0.06061580 RMS(Int)= 0.00158840 Iteration 2 RMS(Cart)= 0.00182245 RMS(Int)= 0.00001286 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001278 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.58715 -0.00099 0.00085 -0.00450 -0.00366 3.58350 R2 2.61096 -0.00008 -0.00055 -0.00022 -0.00076 2.61019 R3 2.85911 0.00001 -0.00410 0.00237 -0.00173 2.85738 R4 2.06246 0.00066 0.00194 0.00178 0.00372 2.06619 R5 2.06864 -0.00003 -0.00137 0.00003 -0.00134 2.06729 R6 2.62845 -0.00008 -0.00037 0.00041 0.00004 2.62849 R7 2.33414 -0.00025 -0.00032 -0.00039 -0.00071 2.33343 R8 1.86072 0.00013 -0.00002 0.00023 0.00021 1.86093 A1 1.64830 -0.00005 -0.00222 0.00022 -0.00200 1.64630 A2 1.91532 0.00046 -0.00033 0.00392 0.00358 1.91890 A3 1.93195 -0.00023 -0.00294 -0.00189 -0.00482 1.92713 A4 1.91393 0.00031 0.00533 0.00493 0.01024 1.92417 A5 1.90599 -0.00005 -0.00034 -0.00142 -0.00177 1.90423 A6 1.89594 -0.00029 -0.00051 -0.00036 -0.00090 1.89503 A7 1.90025 -0.00021 -0.00119 -0.00526 -0.00644 1.89381 A8 1.91655 -0.00033 -0.00342 0.00004 -0.00339 1.91317 A9 2.22825 0.00034 0.00082 0.00185 0.00265 2.23090 A10 2.13827 -0.00001 0.00262 -0.00180 0.00081 2.13908 A11 1.93258 0.00037 -0.00039 0.00323 0.00284 1.93543 D1 -3.01139 -0.00015 -0.00270 -0.03498 -0.03766 -3.04905 D2 -0.90641 -0.00006 -0.00523 -0.03540 -0.04062 -0.94703 D3 1.19052 -0.00027 -0.00513 -0.03995 -0.04511 1.14541 D4 2.95671 -0.00010 0.05188 0.05150 0.10337 3.06008 D5 -0.20089 -0.00007 0.05183 0.05794 0.10977 -0.09112 D6 0.83608 -0.00008 0.05593 0.05226 0.10819 0.94428 D7 -2.32151 -0.00005 0.05588 0.05870 0.11459 -2.20692 D8 -1.23419 0.00037 0.05786 0.05961 0.11747 -1.11672 D9 1.89140 0.00040 0.05781 0.06606 0.12386 2.01527 D10 3.10543 0.00020 0.02310 0.00568 0.02878 3.13421 D11 -0.02114 0.00017 0.02316 -0.00040 0.02277 0.00162 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.156406 0.001800 NO RMS Displacement 0.060652 0.001200 NO Predicted change in Energy=-5.394901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.963857 0.223523 0.011060 2 6 0 -0.332503 -0.740076 0.089379 3 6 0 0.828652 0.188253 -0.186767 4 8 0 2.026088 -0.500461 -0.023902 5 8 0 0.785467 1.376785 -0.518816 6 1 0 -2.736586 -0.846557 0.418107 7 1 0 -0.202998 -1.191170 1.076911 8 1 0 -0.327277 -1.537162 -0.659875 9 1 0 2.796013 0.085863 -0.206098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.896305 0.000000 3 C 2.799730 1.512062 0.000000 4 O 4.055248 2.373436 1.390936 0.000000 5 O 3.028129 2.469992 1.234800 2.303938 0.000000 6 H 1.381256 2.428789 3.761333 4.795645 4.269184 7 H 2.497603 1.093378 2.136350 2.580250 3.180849 8 H 2.495708 1.093963 2.130038 2.649064 3.122368 9 H 4.766810 3.249168 1.970118 0.984762 2.409682 6 7 8 9 6 H 0.000000 7 H 2.640426 0.000000 8 H 2.728323 1.775270 0.000000 9 H 5.645236 3.502998 3.548953 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.832255 0.147749 -0.019125 2 6 0 0.210801 -0.832562 0.057392 3 6 0 -0.967127 0.114300 0.009743 4 8 0 -2.150597 -0.614797 -0.040460 5 8 0 -0.947167 1.348880 0.021661 6 1 0 2.631138 -0.977153 -0.084306 7 1 0 0.145349 -1.527784 -0.783952 8 1 0 0.159046 -1.406722 0.987132 9 1 0 -2.931538 -0.015407 -0.065293 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8871544 2.2475968 1.8541228 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.5920531450 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.133096373 A.U. after 13 cycles Convg = 0.2255D-08 -V/T = 2.0327 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2824. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 0.000834830 -0.000471013 0.000196627 2 6 -0.001262814 0.000413570 0.000075265 3 6 0.000299689 0.000140829 -0.000061494 4 8 0.000201889 0.000131567 0.000136848 5 8 0.000069031 0.000073121 0.000099425 6 1 -0.000156079 -0.000096047 -0.000174046 7 1 0.000229389 0.000180274 -0.000088901 8 1 -0.000118715 -0.000298116 -0.000054711 9 1 -0.000097221 -0.000074186 -0.000129014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262814 RMS 0.000346065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000861009 RMS 0.000225748 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -6.90D-05 DEPred=-5.39D-05 R= 1.28D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 1.2000D+00 8.6644D-01 Trust test= 1.28D+00 RLast= 2.89D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00065 0.00529 0.02095 0.04396 0.06010 Eigenvalues --- 0.07042 0.11010 0.14379 0.15908 0.18135 Eigenvalues --- 0.21222 0.23217 0.24466 0.25761 0.28966 Eigenvalues --- 0.33599 0.37028 0.39004 0.41368 0.55225 Eigenvalues --- 0.79460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.29904143D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71788 -1.13394 0.36947 0.04658 Iteration 1 RMS(Cart)= 0.04379940 RMS(Int)= 0.00073076 Iteration 2 RMS(Cart)= 0.00089123 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.58350 -0.00086 -0.00373 -0.00236 -0.00609 3.57741 R2 2.61019 0.00010 -0.00027 0.00017 -0.00010 2.61010 R3 2.85738 0.00051 0.00070 -0.00074 -0.00004 2.85735 R4 2.06619 -0.00013 0.00186 -0.00044 0.00141 2.06760 R5 2.06729 0.00025 -0.00013 0.00018 0.00005 2.06734 R6 2.62849 0.00007 0.00003 0.00002 0.00005 2.62854 R7 2.33343 0.00004 -0.00035 0.00023 -0.00012 2.33331 R8 1.86093 -0.00010 0.00023 -0.00056 -0.00033 1.86060 A1 1.64630 0.00025 -0.00036 0.00083 0.00047 1.64677 A2 1.91890 0.00017 0.00307 -0.00134 0.00172 1.92062 A3 1.92713 0.00012 -0.00169 0.00113 -0.00055 1.92658 A4 1.92417 -0.00013 0.00489 0.00011 0.00498 1.92915 A5 1.90423 -0.00029 -0.00116 -0.00312 -0.00427 1.89995 A6 1.89503 0.00012 -0.00091 0.00150 0.00057 1.89561 A7 1.89381 0.00001 -0.00432 0.00173 -0.00260 1.89121 A8 1.91317 0.00011 -0.00088 -0.00074 -0.00162 1.91154 A9 2.23090 0.00004 0.00152 -0.00070 0.00082 2.23172 A10 2.13908 -0.00014 -0.00063 0.00146 0.00084 2.13992 A11 1.93543 -0.00004 0.00248 -0.00286 -0.00038 1.93504 D1 -3.04905 -0.00006 -0.02808 -0.02615 -0.05421 -3.10325 D2 -0.94703 -0.00024 -0.02860 -0.03017 -0.05877 -1.00580 D3 1.14541 -0.00024 -0.03192 -0.02723 -0.05916 1.08625 D4 3.06008 0.00004 0.04224 0.01902 0.06126 3.12133 D5 -0.09112 0.00004 0.04571 0.02159 0.06729 -0.02383 D6 0.94428 -0.00003 0.04313 0.02044 0.06358 1.00785 D7 -2.20692 -0.00002 0.04660 0.02301 0.06961 -2.13731 D8 -1.11672 0.00006 0.04949 0.01928 0.06877 -1.04795 D9 2.01527 0.00006 0.05296 0.02185 0.07481 2.09008 D10 3.13421 -0.00012 0.00980 -0.00023 0.00957 -3.13940 D11 0.00162 -0.00013 0.00653 -0.00262 0.00391 0.00553 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.117297 0.001800 NO RMS Displacement 0.043801 0.001200 NO Predicted change in Energy=-1.854298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.963706 0.221580 0.005351 2 6 0 -0.332195 -0.732817 0.110555 3 6 0 0.828884 0.192547 -0.175579 4 8 0 2.022818 -0.513201 -0.069664 5 8 0 0.788412 1.391830 -0.466537 6 1 0 -2.742807 -0.863661 0.356037 7 1 0 -0.205092 -1.161406 1.109187 8 1 0 -0.316847 -1.548065 -0.618794 9 1 0 2.793534 0.072192 -0.250555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.893084 0.000000 3 C 2.798595 1.512044 0.000000 4 O 4.054368 2.372087 1.390963 0.000000 5 O 3.027592 2.470409 1.234736 2.304432 0.000000 6 H 1.381204 2.426608 3.762335 4.797418 4.270055 7 H 2.494759 1.094126 2.133758 2.602584 3.160534 8 H 2.496666 1.093990 2.130462 2.616585 3.144481 9 H 4.766459 3.247864 1.969760 0.984586 2.410105 6 7 8 9 6 H 0.000000 7 H 2.663810 0.000000 8 H 2.702588 1.774236 0.000000 9 H 5.647551 3.516024 3.526372 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.831628 0.147557 -0.003710 2 6 0 0.211801 -0.832008 0.015788 3 6 0 -0.966773 0.115121 0.002145 4 8 0 -2.150256 -0.615631 -0.009917 5 8 0 -0.947059 1.349697 0.004635 6 1 0 2.633481 -0.976498 -0.039181 7 1 0 0.150820 -1.485124 -0.859901 8 1 0 0.149953 -1.453388 0.914051 9 1 0 -2.931954 -0.017103 -0.020952 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8987145 2.2495361 1.8544319 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6243406519 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.133124685 A.U. after 12 cycles Convg = 0.4028D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 0.000173556 -0.000070488 -0.000000180 2 6 -0.000428863 -0.000348370 0.000328254 3 6 0.000092971 0.000040863 -0.000021232 4 8 0.000241179 0.000257126 0.000125119 5 8 0.000139574 0.000044015 0.000057923 6 1 -0.000135695 -0.000081204 -0.000079061 7 1 0.000112670 0.000208263 -0.000208806 8 1 -0.000265515 -0.000029590 -0.000057186 9 1 0.000070123 -0.000020615 -0.000144831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428863 RMS 0.000178002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000603049 RMS 0.000191971 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.83D-05 DEPred=-1.85D-05 R= 1.53D+00 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.4572D+00 5.8165D-01 Trust test= 1.53D+00 RLast= 1.94D-01 DXMaxT set to 8.66D-01 ITU= 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00061 0.00406 0.02065 0.04393 0.06071 Eigenvalues --- 0.07326 0.10983 0.14448 0.15895 0.18265 Eigenvalues --- 0.21243 0.23045 0.25304 0.25891 0.28971 Eigenvalues --- 0.33119 0.37076 0.38831 0.41205 0.55251 Eigenvalues --- 0.79466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34080803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54619 -0.61975 -0.16584 0.25169 -0.01228 Iteration 1 RMS(Cart)= 0.01731352 RMS(Int)= 0.00017717 Iteration 2 RMS(Cart)= 0.00017168 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.57741 -0.00009 -0.00288 0.00109 -0.00179 3.57562 R2 2.61010 0.00011 0.00017 0.00021 0.00038 2.61048 R3 2.85735 0.00060 0.00146 0.00035 0.00181 2.85916 R4 2.06760 -0.00026 -0.00021 -0.00008 -0.00029 2.06731 R5 2.06734 0.00005 0.00046 -0.00051 -0.00005 2.06729 R6 2.62854 0.00016 0.00026 0.00011 0.00037 2.62891 R7 2.33331 0.00002 0.00009 -0.00006 0.00003 2.33334 R8 1.86060 0.00006 -0.00023 0.00032 0.00008 1.86068 A1 1.64677 0.00021 0.00112 0.00003 0.00115 1.64793 A2 1.92062 -0.00001 0.00056 -0.00087 -0.00031 1.92031 A3 1.92658 0.00013 0.00078 0.00036 0.00114 1.92772 A4 1.92915 -0.00023 0.00017 -0.00097 -0.00080 1.92836 A5 1.89995 -0.00015 -0.00206 -0.00025 -0.00231 1.89764 A6 1.89561 0.00022 0.00087 0.00075 0.00164 1.89724 A7 1.89121 0.00006 -0.00039 0.00103 0.00064 1.89185 A8 1.91154 0.00043 0.00054 0.00098 0.00151 1.91305 A9 2.23172 -0.00005 -0.00002 -0.00019 -0.00022 2.23150 A10 2.13992 -0.00038 -0.00049 -0.00078 -0.00128 2.13864 A11 1.93504 0.00009 -0.00045 0.00077 0.00032 1.93536 D1 -3.10325 -0.00002 -0.02443 -0.00728 -0.03172 -3.13498 D2 -1.00580 -0.00013 -0.02614 -0.00792 -0.03407 -1.03987 D3 1.08625 -0.00013 -0.02603 -0.00703 -0.03305 1.05319 D4 3.12133 0.00007 0.01355 0.00332 0.01687 3.13820 D5 -0.02383 0.00007 0.01714 0.00304 0.02018 -0.00364 D6 1.00785 0.00001 0.01355 0.00357 0.01712 1.02497 D7 -2.13731 0.00002 0.01714 0.00330 0.02044 -2.11687 D8 -1.04795 -0.00009 0.01467 0.00206 0.01673 -1.03122 D9 2.09008 -0.00008 0.01825 0.00179 0.02005 2.11012 D10 -3.13940 -0.00012 -0.00456 0.00357 -0.00100 -3.14040 D11 0.00553 -0.00013 -0.00793 0.00382 -0.00411 0.00143 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.058757 0.001800 NO RMS Displacement 0.017311 0.001200 NO Predicted change in Energy=-4.705264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.962674 0.222434 0.009861 2 6 0 -0.332218 -0.731242 0.120711 3 6 0 0.829514 0.192990 -0.171435 4 8 0 2.023451 -0.515586 -0.083328 5 8 0 0.789790 1.395113 -0.450600 6 1 0 -2.746800 -0.870338 0.324944 7 1 0 -0.202938 -1.152161 1.122154 8 1 0 -0.318492 -1.551534 -0.602955 9 1 0 2.793366 0.069326 -0.269351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892134 0.000000 3 C 2.798222 1.513002 0.000000 4 O 4.054941 2.374303 1.391161 0.000000 5 O 3.027087 2.471171 1.234751 2.303818 0.000000 6 H 1.381406 2.427193 3.763919 4.800816 4.270973 7 H 2.494670 1.093972 2.132782 2.610598 3.153992 8 H 2.495163 1.093965 2.132484 2.613025 3.151861 9 H 4.766688 3.249975 1.970177 0.984631 2.409331 6 7 8 9 6 H 0.000000 7 H 2.680710 0.000000 8 H 2.687323 1.774501 0.000000 9 H 5.650629 3.522237 3.524506 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.831328 0.147969 -0.000580 2 6 0 0.213150 -0.832676 0.002613 3 6 0 -0.966694 0.114498 0.000492 4 8 0 -2.151162 -0.615132 -0.001581 5 8 0 -0.947260 1.349096 0.000731 6 1 0 2.636163 -0.974743 -0.006970 7 1 0 0.151906 -1.471991 -0.882994 8 1 0 0.151865 -1.467405 0.891501 9 1 0 -2.932538 -0.016014 -0.004080 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9043911 2.2490418 1.8541910 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6052209393 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2822. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.133132379 A.U. after 11 cycles Convg = 0.7095D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2822. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.000144045 0.000112365 -0.000024607 2 6 0.000240595 -0.000219544 0.000073708 3 6 0.000108407 -0.000011901 0.000012857 4 8 -0.000056359 -0.000003579 0.000045303 5 8 -0.000038121 0.000055348 -0.000005769 6 1 -0.000005320 -0.000035065 -0.000011019 7 1 -0.000004734 0.000044172 -0.000045106 8 1 -0.000065371 0.000032356 -0.000002490 9 1 -0.000035052 0.000025848 -0.000042877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240595 RMS 0.000082056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180538 RMS 0.000048538 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -7.69D-06 DEPred=-4.71D-06 R= 1.64D+00 SS= 1.41D+00 RLast= 7.34D-02 DXNew= 1.4572D+00 2.2014D-01 Trust test= 1.64D+00 RLast= 7.34D-02 DXMaxT set to 8.66D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00066 0.00346 0.01857 0.04410 0.06031 Eigenvalues --- 0.07177 0.11088 0.13743 0.15732 0.18093 Eigenvalues --- 0.21064 0.23287 0.25480 0.26003 0.28912 Eigenvalues --- 0.31815 0.37082 0.37464 0.41040 0.55290 Eigenvalues --- 0.79507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.78794370D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11278 -0.06839 -0.11079 0.09899 -0.03259 Iteration 1 RMS(Cart)= 0.00314071 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.57562 0.00018 -0.00022 0.00097 0.00075 3.57637 R2 2.61048 0.00002 0.00007 0.00008 0.00015 2.61063 R3 2.85916 0.00001 0.00014 -0.00002 0.00012 2.85928 R4 2.06731 -0.00006 -0.00013 -0.00004 -0.00017 2.06714 R5 2.06729 -0.00002 0.00003 -0.00014 -0.00010 2.06719 R6 2.62891 -0.00008 0.00002 -0.00022 -0.00020 2.62871 R7 2.33334 0.00005 0.00003 0.00002 0.00005 2.33339 R8 1.86068 -0.00001 -0.00002 0.00002 0.00001 1.86069 A1 1.64793 -0.00001 0.00019 -0.00028 -0.00009 1.64784 A2 1.92031 -0.00005 -0.00020 -0.00017 -0.00037 1.91994 A3 1.92772 0.00002 0.00031 -0.00021 0.00010 1.92782 A4 1.92836 -0.00005 -0.00032 -0.00038 -0.00070 1.92765 A5 1.89764 0.00001 -0.00035 0.00039 0.00004 1.89768 A6 1.89724 0.00005 0.00023 0.00028 0.00051 1.89775 A7 1.89185 0.00002 0.00032 0.00012 0.00045 1.89230 A8 1.91305 -0.00001 0.00018 -0.00025 -0.00007 1.91298 A9 2.23150 -0.00003 -0.00013 0.00007 -0.00006 2.23144 A10 2.13864 0.00004 -0.00005 0.00017 0.00013 2.13876 A11 1.93536 -0.00007 -0.00018 -0.00024 -0.00042 1.93494 D1 -3.13498 -0.00001 -0.00368 -0.00160 -0.00529 -3.14026 D2 -1.03987 -0.00002 -0.00404 -0.00136 -0.00540 -1.04528 D3 1.05319 -0.00002 -0.00365 -0.00159 -0.00524 1.04796 D4 3.13820 0.00003 -0.00031 0.00348 0.00317 3.14138 D5 -0.00364 0.00001 -0.00013 0.00353 0.00340 -0.00024 D6 1.02497 0.00003 -0.00035 0.00360 0.00325 1.02822 D7 -2.11687 0.00001 -0.00017 0.00365 0.00347 -2.11340 D8 -1.03122 -0.00003 -0.00067 0.00307 0.00240 -1.02881 D9 2.11012 -0.00004 -0.00050 0.00313 0.00263 2.11275 D10 -3.14040 -0.00004 -0.00062 -0.00108 -0.00170 3.14108 D11 0.00143 -0.00003 -0.00078 -0.00113 -0.00191 -0.00048 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.010465 0.001800 NO RMS Displacement 0.003141 0.001200 NO Predicted change in Energy=-3.685756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.962524 0.222748 0.010269 2 6 0 -0.331835 -0.731137 0.122689 3 6 0 0.829744 0.193112 -0.170345 4 8 0 2.023452 -0.516006 -0.085234 5 8 0 0.789881 1.395678 -0.447694 6 1 0 -2.747260 -0.871385 0.319406 7 1 0 -0.202703 -1.150788 1.124587 8 1 0 -0.318680 -1.552017 -0.600239 9 1 0 2.792926 0.068796 -0.273440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892532 0.000000 3 C 2.798260 1.513067 0.000000 4 O 4.054982 2.374214 1.391054 0.000000 5 O 3.026751 2.471219 1.234777 2.303825 0.000000 6 H 1.381486 2.427477 3.764036 4.801013 4.270759 7 H 2.495050 1.093884 2.132806 2.611969 3.153058 8 H 2.494941 1.093911 2.132877 2.612304 3.152948 9 H 4.766392 3.249760 1.969814 0.984634 2.408977 6 7 8 9 6 H 0.000000 7 H 2.683496 0.000000 8 H 2.684587 1.774672 0.000000 9 H 5.650581 3.523586 3.523624 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.831303 0.148010 0.000041 2 6 0 0.212909 -0.833051 0.000227 3 6 0 -0.966756 0.114452 -0.000002 4 8 0 -2.151263 -0.614915 -0.000148 5 8 0 -0.946948 1.349070 -0.000035 6 1 0 2.636247 -0.974739 -0.001531 7 1 0 0.151925 -1.470092 -0.886928 8 1 0 0.152043 -1.469644 0.887744 9 1 0 -2.932290 -0.015331 0.000170 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9037399 2.2491022 1.8542103 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6042824653 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. SCF Done: E(RB3LYP) = -239.133132818 A.U. after 9 cycles Convg = 0.2643D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.000084314 0.000032646 0.000010167 2 6 0.000101782 -0.000057155 -0.000007921 3 6 -0.000004792 -0.000045059 0.000009269 4 8 0.000000700 0.000024707 -0.000018105 5 8 -0.000017775 0.000017369 -0.000008868 6 1 0.000010432 -0.000006467 -0.000003873 7 1 -0.000014026 0.000008332 0.000006773 8 1 -0.000000264 0.000016028 0.000005087 9 1 0.000008256 0.000009601 0.000007472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101782 RMS 0.000031457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087247 RMS 0.000019584 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.39D-07 DEPred=-3.69D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.22D-02 DXMaxT set to 8.66D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00060 0.00317 0.01995 0.04414 0.05967 Eigenvalues --- 0.06578 0.10720 0.13967 0.15981 0.18063 Eigenvalues --- 0.21120 0.22163 0.23972 0.26355 0.28964 Eigenvalues --- 0.32001 0.36991 0.37694 0.41145 0.55357 Eigenvalues --- 0.79359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.51878450D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16053 -0.11029 -0.10418 0.07950 -0.02556 Iteration 1 RMS(Cart)= 0.00051228 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.57637 0.00009 0.00027 0.00018 0.00045 3.57681 R2 2.61063 -0.00001 0.00003 -0.00004 -0.00001 2.61061 R3 2.85928 -0.00001 0.00007 -0.00009 -0.00002 2.85927 R4 2.06714 0.00000 -0.00002 0.00000 -0.00002 2.06712 R5 2.06719 -0.00002 -0.00006 0.00000 -0.00005 2.06714 R6 2.62871 0.00000 -0.00002 -0.00001 -0.00002 2.62869 R7 2.33339 0.00002 0.00000 0.00003 0.00003 2.33342 R8 1.86069 0.00001 0.00003 -0.00002 0.00001 1.86070 A1 1.64784 -0.00001 -0.00003 -0.00002 -0.00006 1.64778 A2 1.91994 0.00000 -0.00008 0.00000 -0.00008 1.91986 A3 1.92782 -0.00002 -0.00002 -0.00017 -0.00019 1.92762 A4 1.92765 0.00000 -0.00016 0.00005 -0.00011 1.92754 A5 1.89768 0.00002 0.00008 0.00005 0.00013 1.89781 A6 1.89775 0.00000 0.00011 -0.00002 0.00009 1.89784 A7 1.89230 0.00001 0.00008 0.00010 0.00018 1.89247 A8 1.91298 0.00003 0.00007 0.00006 0.00012 1.91310 A9 2.23144 -0.00003 0.00000 -0.00012 -0.00011 2.23133 A10 2.13876 0.00000 -0.00007 0.00006 -0.00001 2.13876 A11 1.93494 0.00002 0.00004 0.00002 0.00007 1.93501 D1 -3.14026 -0.00001 -0.00048 -0.00095 -0.00143 3.14149 D2 -1.04528 0.00000 -0.00045 -0.00100 -0.00145 -1.04673 D3 1.04796 0.00000 -0.00046 -0.00096 -0.00142 1.04653 D4 3.14138 -0.00001 0.00070 -0.00076 -0.00007 3.14131 D5 -0.00024 0.00000 0.00074 -0.00080 -0.00006 -0.00030 D6 1.02822 0.00001 0.00072 -0.00058 0.00014 1.02836 D7 -2.11340 0.00001 0.00076 -0.00061 0.00015 -2.11325 D8 -1.02881 -0.00001 0.00052 -0.00071 -0.00019 -1.02901 D9 2.11275 -0.00001 0.00056 -0.00075 -0.00019 2.11256 D10 3.14108 0.00001 -0.00010 0.00040 0.00030 3.14138 D11 -0.00048 0.00001 -0.00014 0.00044 0.00029 -0.00019 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001998 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-4.077562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.962537 0.222994 0.010921 2 6 0 -0.331727 -0.731191 0.122989 3 6 0 0.829802 0.193009 -0.170349 4 8 0 2.023590 -0.515984 -0.085487 5 8 0 0.789764 1.395571 -0.447755 6 1 0 -2.747386 -0.871530 0.318349 7 1 0 -0.202587 -1.150736 1.124917 8 1 0 -0.318942 -1.552029 -0.599951 9 1 0 2.793024 0.068897 -0.273635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892768 0.000000 3 C 2.798378 1.513058 0.000000 4 O 4.055193 2.374299 1.391043 0.000000 5 O 3.026629 2.471155 1.234792 2.303824 0.000000 6 H 1.381478 2.427605 3.764086 4.801219 4.270608 7 H 2.495104 1.093871 2.132884 2.612250 3.153052 8 H 2.495051 1.093883 2.132915 2.612569 3.152893 9 H 4.766559 3.249849 1.969851 0.984639 2.409031 6 7 8 9 6 H 0.000000 7 H 2.684122 0.000000 8 H 2.683970 1.774751 0.000000 9 H 5.650751 3.523796 3.523948 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.831371 0.148009 -0.000095 2 6 0 0.212784 -0.833188 0.000159 3 6 0 -0.966805 0.114395 0.000033 4 8 0 -2.151444 -0.614736 -0.000149 5 8 0 -0.946766 1.349024 0.000097 6 1 0 2.636257 -0.974773 0.000222 7 1 0 0.151935 -1.470111 -0.887073 8 1 0 0.152083 -1.469746 0.887678 9 1 0 -2.932398 -0.015050 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9042023 2.2489392 1.8541176 Standard basis: LANL2DZ (5D, 7F) There are 52 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 52 basis functions, 128 primitive gaussians, 52 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 152.6020121333 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 52 RedAO= T NBF= 52 NBsUse= 52 1.00D-06 NBFU= 52 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1918851. SCF Done: E(RB3LYP) = -239.133132880 A.U. after 8 cycles Convg = 0.4749D-08 -V/T = 2.0326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 3529 LenC2= 529 LenP2D= 2823. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 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 16 -0.000024963 0.000003036 0.000001931 2 6 0.000037859 -0.000009810 -0.000003861 3 6 -0.000007793 -0.000012799 0.000000914 4 8 -0.000003355 0.000013978 -0.000007788 5 8 -0.000008911 0.000006610 -0.000001283 6 1 0.000007843 -0.000010009 0.000002675 7 1 -0.000002457 -0.000002025 0.000005639 8 1 0.000003588 0.000001215 0.000000056 9 1 -0.000001811 0.000009804 0.000001717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037859 RMS 0.000010759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021722 RMS 0.000005699 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -6.14D-08 DEPred=-4.08D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.61D-03 DXMaxT set to 8.66D-01 ITU= 0 0 1 1 1 1 1 0 -1 1 1 0 Eigenvalues --- 0.00057 0.00361 0.02008 0.04434 0.05860 Eigenvalues --- 0.06106 0.10093 0.13930 0.15975 0.18216 Eigenvalues --- 0.19615 0.21328 0.23836 0.26522 0.28884 Eigenvalues --- 0.32006 0.37081 0.37434 0.41304 0.55464 Eigenvalues --- 0.79217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.42598929D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25161 -0.23588 -0.03547 0.02271 -0.00297 Iteration 1 RMS(Cart)= 0.00015749 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.57681 0.00002 0.00014 0.00003 0.00017 3.57698 R2 2.61061 0.00000 -0.00001 0.00000 -0.00001 2.61060 R3 2.85927 -0.00001 -0.00004 -0.00001 -0.00004 2.85922 R4 2.06712 0.00000 0.00000 0.00001 0.00001 2.06712 R5 2.06714 0.00000 -0.00001 0.00000 -0.00001 2.06713 R6 2.62869 -0.00001 -0.00002 0.00000 -0.00002 2.62867 R7 2.33342 0.00000 0.00001 0.00000 0.00001 2.33342 R8 1.86070 0.00000 0.00000 0.00000 0.00000 1.86069 A1 1.64778 -0.00001 -0.00004 -0.00004 -0.00007 1.64771 A2 1.91986 0.00000 -0.00002 -0.00001 -0.00003 1.91983 A3 1.92762 -0.00001 -0.00007 -0.00003 -0.00010 1.92752 A4 1.92754 0.00000 -0.00001 -0.00002 -0.00003 1.92751 A5 1.89781 0.00001 0.00007 0.00001 0.00008 1.89789 A6 1.89784 0.00000 0.00000 0.00004 0.00004 1.89789 A7 1.89247 0.00000 0.00003 0.00001 0.00004 1.89252 A8 1.91310 0.00000 -0.00001 0.00002 0.00002 1.91312 A9 2.23133 0.00000 -0.00002 0.00001 -0.00001 2.23132 A10 2.13876 0.00000 0.00003 -0.00003 -0.00001 2.13875 A11 1.93501 0.00000 0.00000 0.00002 0.00003 1.93504 D1 3.14149 0.00000 0.00002 0.00005 0.00007 3.14156 D2 -1.04673 0.00000 0.00005 0.00004 0.00008 -1.04664 D3 1.04653 0.00000 0.00004 0.00002 0.00005 1.04659 D4 3.14131 0.00000 -0.00012 0.00042 0.00030 -3.14157 D5 -0.00030 0.00000 -0.00016 0.00048 0.00032 0.00002 D6 1.02836 0.00000 -0.00006 0.00046 0.00040 1.02876 D7 -2.11325 0.00000 -0.00010 0.00052 0.00041 -2.11284 D8 -1.02901 0.00000 -0.00014 0.00041 0.00027 -1.02873 D9 2.11256 0.00000 -0.00018 0.00047 0.00029 2.11285 D10 3.14138 0.00000 0.00010 0.00008 0.00018 3.14156 D11 -0.00019 0.00000 0.00014 0.00003 0.00016 -0.00003 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.233782D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3815 -DE/DX = 0.0 ! ! R3 R(2,3) 1.5131 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(3,4) 1.391 -DE/DX = 0.0 ! ! R7 R(3,5) 1.2348 -DE/DX = 0.0 ! ! R8 R(4,9) 0.9846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 94.411 -DE/DX = 0.0 ! ! A2 A(1,2,3) 110.0 -DE/DX = 0.0 ! ! A3 A(1,2,7) 110.4446 -DE/DX = 0.0 ! ! A4 A(1,2,8) 110.4401 -DE/DX = 0.0 ! ! A5 A(3,2,7) 108.7367 -DE/DX = 0.0 ! ! A6 A(3,2,8) 108.7385 -DE/DX = 0.0 ! ! A7 A(7,2,8) 108.4307 -DE/DX = 0.0 ! ! A8 A(2,3,4) 109.6127 -DE/DX = 0.0 ! ! A9 A(2,3,5) 127.8456 -DE/DX = 0.0 ! ! A10 A(4,3,5) 122.5417 -DE/DX = 0.0 ! ! A11 A(3,4,9) 110.8679 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.9941 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -59.973 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 59.962 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -180.0162 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -0.0174 -DE/DX = 0.0 ! ! D6 D(7,2,3,4) 58.9209 -DE/DX = 0.0 ! ! D7 D(7,2,3,5) -121.0803 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -58.9578 -DE/DX = 0.0 ! ! D9 D(8,2,3,5) 121.041 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) 179.988 -DE/DX = 0.0 ! ! D11 D(5,3,4,9) -0.0109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.962537 0.222994 0.010921 2 6 0 -0.331727 -0.731191 0.122989 3 6 0 0.829802 0.193009 -0.170349 4 8 0 2.023590 -0.515984 -0.085487 5 8 0 0.789764 1.395571 -0.447755 6 1 0 -2.747386 -0.871530 0.318349 7 1 0 -0.202587 -1.150736 1.124917 8 1 0 -0.318942 -1.552029 -0.599951 9 1 0 2.793024 0.068897 -0.273635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.892768 0.000000 3 C 2.798378 1.513058 0.000000 4 O 4.055193 2.374299 1.391043 0.000000 5 O 3.026629 2.471155 1.234792 2.303824 0.000000 6 H 1.381478 2.427605 3.764086 4.801219 4.270608 7 H 2.495104 1.093871 2.132884 2.612250 3.153052 8 H 2.495051 1.093883 2.132915 2.612569 3.152893 9 H 4.766559 3.249849 1.969851 0.984639 2.409031 6 7 8 9 6 H 0.000000 7 H 2.684122 0.000000 8 H 2.683970 1.774751 0.000000 9 H 5.650751 3.523796 3.523948 0.000000 Stoichiometry C2H4O2S Framework group C1[X(C2H4O2S)] 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 16 0 1.831371 0.148009 -0.000095 2 6 0 0.212784 -0.833188 0.000159 3 6 0 -0.966805 0.114395 0.000033 4 8 0 -2.151444 -0.614736 -0.000149 5 8 0 -0.946766 1.349024 0.000097 6 1 0 2.636257 -0.974773 0.000222 7 1 0 0.151935 -1.470111 -0.887073 8 1 0 0.152083 -1.469746 0.887678 9 1 0 -2.932398 -0.015050 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9042023 2.2489392 1.8541176 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20719 -19.16890 -10.36793 -10.25170 -1.13283 Alpha occ. eigenvalues -- -1.04878 -0.82006 -0.71836 -0.61863 -0.52502 Alpha occ. eigenvalues -- -0.50132 -0.48552 -0.42908 -0.42331 -0.40440 Alpha occ. eigenvalues -- -0.34551 -0.34082 -0.30357 -0.25266 Alpha virt. eigenvalues -- -0.03259 0.00888 0.03790 0.06988 0.12757 Alpha virt. eigenvalues -- 0.15054 0.19372 0.20337 0.25269 0.28263 Alpha virt. eigenvalues -- 0.30798 0.32811 0.38656 0.40131 0.49632 Alpha virt. eigenvalues -- 0.52719 0.52971 0.54521 0.62936 0.66692 Alpha virt. eigenvalues -- 0.70088 0.70981 0.80997 0.84012 0.87229 Alpha virt. eigenvalues -- 0.93260 0.99433 1.09285 1.10575 1.30229 Alpha virt. eigenvalues -- 1.71604 1.82108 8.89312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 5.625827 0.272759 -0.077460 0.001952 0.006104 0.248500 2 C 0.272759 5.854143 0.087166 -0.088197 -0.070282 -0.022332 3 C -0.077460 0.087166 4.760242 0.292046 0.664324 0.004998 4 O 0.001952 -0.088197 0.292046 8.069979 -0.081549 -0.000011 5 O 0.006104 -0.070282 0.664324 -0.081549 7.724259 0.000082 6 H 0.248500 -0.022332 0.004998 -0.000011 0.000082 0.695374 7 H -0.051867 0.319448 -0.010006 0.000557 -0.000197 -0.001077 8 H -0.051867 0.319466 -0.010002 0.000551 -0.000199 -0.001078 9 H -0.000216 0.007481 -0.035132 0.255585 0.002899 0.000001 7 8 9 1 S -0.051867 -0.051867 -0.000216 2 C 0.319448 0.319466 0.007481 3 C -0.010006 -0.010002 -0.035132 4 O 0.000557 0.000551 0.255585 5 O -0.000197 -0.000199 0.002899 6 H -0.001077 -0.001078 0.000001 7 H 0.485921 -0.022018 0.000183 8 H -0.022018 0.485909 0.000183 9 H 0.000183 0.000183 0.376753 Mulliken atomic charges: 1 1 S 0.026268 2 C -0.679653 3 C 0.323823 4 O -0.450914 5 O -0.245442 6 H 0.075543 7 H 0.279055 8 H 0.279056 9 H 0.392264 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.101811 2 C -0.121542 3 C 0.323823 4 O -0.058649 5 O -0.245442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 488.1380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8932 Y= -3.0464 Z= 0.0007 Tot= 3.1746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2390 YY= -40.1136 ZZ= -36.7478 XY= -4.2469 XZ= 0.0003 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1278 YY= -4.7468 ZZ= -1.3810 XY= -4.2469 XZ= 0.0003 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.7829 YYY= -5.6047 ZZZ= 0.0017 XYY= 6.8322 XXY= 1.5259 XXZ= 0.0029 XZZ= -5.5011 YZZ= -1.1040 YYZ= -0.0007 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.9375 YYYY= -163.5821 ZZZZ= -46.4722 XXXY= -27.7327 XXXZ= 0.0014 YYYX= 2.0100 YYYZ= 0.0000 ZZZX= 0.0016 ZZZY= -0.0016 XXYY= -128.9546 XXZZ= -107.1891 YYZZ= -31.5138 XXYZ= -0.0039 YYXZ= 0.0001 ZZXY= -1.6702 N-N= 1.526020121333D+02 E-N=-8.619623385476D+02 KE= 2.315729474055D+02 1|1|UNPC-FSTI|FOpt|RB3LYP|LANL2DZ|C2H4O2S1|FSTI46|18-Oct-2011|0||# opt b3lyp/lanl2dz geom=connectivity||MAA OPT||0,1|S,-1.9625373933,0.22299 39132,0.0109207127|C,-0.3317272789,-0.7311913818,0.1229893194|C,0.8298 020549,0.1930092807,-0.1703493546|O,2.0235895891,-0.515983721,-0.08548 67088|O,0.7897641792,1.3955705254,-0.4477545758|H,-2.747386068,-0.8715 296424,0.3183487466|H,-0.2025874307,-1.1507362675,1.1249169618|H,-0.31 89415083,-1.5520292508,-0.5999506043|H,2.793023866,0.068896554,-0.2736 34507||Version=IA32W-G09RevB.01|State=1-A|HF=-239.1331329|RMSD=4.749e- 009|RMSF=1.076e-005|Dipole=0.3700517,-1.1671489,0.2465581|Quadrupole=4 .4275643,-3.3943857,-1.0331786,3.1137172,-1.0923589,0.3426046|PG=C01 [ X(C2H4O2S1)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 18 16:40:20 2011.