Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567431/Gau-20110.inp" -scrdir="/scratch/webmo-5066/567431/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20111. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ 5. Sulfuric Acid (H2O4S) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 O 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.75 B2 1.05 B3 1.75 B4 1.05 B5 1.4875 B6 1.4875 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 D1 -120. D2 -120. D3 120. D4 0. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.75 estimate D2E/DX2 ! ! R2 R(1,4) 1.75 estimate D2E/DX2 ! ! R3 R(1,6) 1.4875 estimate D2E/DX2 ! ! R4 R(1,7) 1.4875 estimate D2E/DX2 ! ! R5 R(2,3) 1.05 estimate D2E/DX2 ! ! R6 R(4,5) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 120.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D5 D(6,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,4,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 30 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.750000 3 1 0 0.989949 0.000000 2.100000 4 8 0 -0.824958 1.428869 -0.583333 5 1 0 -1.649916 1.143095 -1.166667 6 8 0 -0.701214 -1.214539 -0.495833 7 8 0 1.402428 0.000000 -0.495833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.750000 0.000000 3 H 2.321637 1.050000 0.000000 4 O 1.750000 2.857738 3.540598 0.000000 5 H 2.321637 3.540598 4.352777 1.050000 0.000000 6 O 1.487500 2.647749 3.327685 2.647749 2.628401 7 O 1.487500 2.647749 2.628401 2.647749 3.327685 6 7 6 O 0.000000 7 O 2.429077 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.080829 2 8 0 0.000000 1.428869 -0.929534 3 1 0 0.857321 2.000417 -0.727461 4 8 0 0.000000 -1.428869 -0.929534 5 1 0 -0.857321 -2.000417 -0.727461 6 8 0 -1.214539 0.000000 0.939638 7 8 0 1.214539 0.000000 0.939638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7978540 4.1408094 3.8580875 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.0765435293 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 2.54D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.210158719 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.23166 -19.72559 -19.72558 -19.65750 -19.65748 Alpha occ. eigenvalues -- -8.52904 -6.45092 -6.45031 -6.44804 -1.27497 Alpha occ. eigenvalues -- -1.17298 -1.15987 -1.13365 -0.78785 -0.65982 Alpha occ. eigenvalues -- -0.62144 -0.59218 -0.55043 -0.54026 -0.48915 Alpha occ. eigenvalues -- -0.46765 -0.45027 -0.42865 -0.41541 -0.39506 Alpha virt. eigenvalues -- -0.06029 0.03237 0.04998 0.08277 0.09886 Alpha virt. eigenvalues -- 0.13296 0.29989 0.31007 0.32616 0.33828 Alpha virt. eigenvalues -- 0.36779 0.37732 0.43914 0.47162 0.52521 Alpha virt. eigenvalues -- 0.55526 0.55569 0.58583 0.59204 0.60403 Alpha virt. eigenvalues -- 0.64168 0.64897 0.67391 0.68070 0.71365 Alpha virt. eigenvalues -- 0.74973 0.77986 0.78586 0.82682 0.87931 Alpha virt. eigenvalues -- 0.89432 0.90212 0.96645 1.18953 1.19829 Alpha virt. eigenvalues -- 1.22540 1.23149 1.27243 1.29960 1.35885 Alpha virt. eigenvalues -- 1.37147 1.40766 1.44024 1.48503 1.49228 Alpha virt. eigenvalues -- 1.53041 1.55861 1.59202 1.60508 1.66002 Alpha virt. eigenvalues -- 1.67495 1.70996 1.73391 1.74958 1.87421 Alpha virt. eigenvalues -- 1.90510 1.91694 1.95392 1.96989 2.00977 Alpha virt. eigenvalues -- 2.14315 2.21377 2.22261 2.26689 2.26730 Alpha virt. eigenvalues -- 2.32293 2.35607 2.38959 2.40782 2.41337 Alpha virt. eigenvalues -- 2.44629 2.50988 2.55864 2.61320 2.62925 Alpha virt. eigenvalues -- 2.66761 3.15433 3.15910 3.16956 3.17315 Alpha virt. eigenvalues -- 3.34641 3.38413 3.47553 3.60419 3.61374 Alpha virt. eigenvalues -- 3.63473 3.64345 3.68475 3.71751 3.85141 Alpha virt. eigenvalues -- 3.85423 3.88929 3.91418 3.95164 4.00205 Alpha virt. eigenvalues -- 4.04410 4.05613 4.16702 4.17540 4.39233 Alpha virt. eigenvalues -- 4.51831 4.76791 4.90437 4.91156 5.06423 Alpha virt. eigenvalues -- 5.10516 5.12338 5.13240 5.13769 5.14316 Alpha virt. eigenvalues -- 5.14627 5.15708 5.15867 5.18094 5.19170 Alpha virt. eigenvalues -- 5.22478 5.25664 5.28866 5.29224 5.31161 Alpha virt. eigenvalues -- 5.39495 5.44847 5.48556 5.50439 5.53132 Alpha virt. eigenvalues -- 5.61565 5.91423 6.07443 6.08141 6.13714 Alpha virt. eigenvalues -- 6.13834 6.22936 6.26497 6.26947 6.30039 Alpha virt. eigenvalues -- 6.35425 6.39001 6.40668 6.45491 6.49586 Alpha virt. eigenvalues -- 6.50555 6.51734 6.55065 6.61293 6.74911 Alpha virt. eigenvalues -- 6.77103 6.81513 6.85641 6.86997 6.88012 Alpha virt. eigenvalues -- 6.91780 7.00670 7.20219 9.16509 9.38244 Alpha virt. eigenvalues -- 10.15210 10.50250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 13.110212 0.292525 -0.010625 0.292525 -0.010625 0.653869 2 O 0.292525 7.898160 0.291345 -0.016020 0.000910 -0.032020 3 H -0.010625 0.291345 0.394128 0.000910 -0.000087 0.001258 4 O 0.292525 -0.016020 0.000910 7.898160 0.291345 -0.038161 5 H -0.010625 0.000910 -0.000087 0.291345 0.394128 0.004556 6 O 0.653869 -0.032020 0.001258 -0.038161 0.004556 7.902544 7 O 0.653869 -0.038161 0.004556 -0.032020 0.001258 -0.061144 7 1 S 0.653869 2 O -0.038161 3 H 0.004556 4 O -0.032020 5 H 0.001258 6 O -0.061144 7 O 7.902544 Mulliken charges: 1 1 S 1.018250 2 O -0.396737 3 H 0.318514 4 O -0.396737 5 H 0.318514 6 O -0.430901 7 O -0.430901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.018250 2 O -0.078224 4 O -0.078224 6 O -0.430901 7 O -0.430901 Electronic spatial extent (au): = 415.0546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2683 Tot= 2.2683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1107 YY= -26.4932 ZZ= -39.0468 XY= 7.1679 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8938 YY= 7.7236 ZZ= -4.8299 XY= 7.1679 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0029 XYY= 0.0000 XXY= 0.0000 XXZ= -7.5113 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.3719 XYZ= -5.1738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.7117 YYYY= -134.3894 ZZZZ= -156.4388 XXXY= 1.4326 XXXZ= 0.0000 YYYX= 28.0677 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.3743 XXZZ= -48.6410 YYZZ= -54.9542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8546 N-N= 2.690765435293D+02 E-N=-2.195482519677D+03 KE= 6.967171424586D+02 Symmetry A KE= 4.703180068337D+02 Symmetry B KE= 2.263991356249D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.029243150 -0.050650621 -0.041356059 2 8 0.037546857 0.011646348 -0.044066366 3 1 -0.053603208 0.002575344 -0.031614808 4 8 -0.010982176 -0.057657725 0.006498233 5 1 0.049151960 0.005134444 0.037909823 6 8 0.001197417 0.060546213 0.035636802 7 8 -0.052554000 0.028405998 0.036992373 ------------------------------------------------------------------- Cartesian Forces: Max 0.060546213 RMS 0.037631579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075682216 RMS 0.041343992 Search for a local minimum. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30487 R2 0.00000 0.30487 R3 0.00000 0.00000 0.80970 R4 0.00000 0.00000 0.00000 0.80970 R5 0.00000 0.00000 0.00000 0.00000 0.39877 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.39877 A1 0.00000 0.25000 A2 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 D1 A5 0.25000 A6 0.00000 0.25000 A7 0.00000 0.00000 0.16000 A8 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00635 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D2 D3 D4 D5 D6 D2 0.00635 D3 0.00000 0.00635 D4 0.00000 0.00000 0.00635 D5 0.00000 0.00000 0.00000 0.00635 D6 0.00000 0.00000 0.00000 0.00000 0.00635 ITU= 0 Eigenvalues --- 0.00635 0.00635 0.12101 0.13630 0.16000 Eigenvalues --- 0.16000 0.18355 0.22293 0.25000 0.30487 Eigenvalues --- 0.30487 0.39877 0.39877 0.80970 0.80970 RFO step: Lambda=-8.63609567D-02 EMin= 6.34730108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.12759483 RMS(Int)= 0.00375461 Iteration 2 RMS(Cart)= 0.00328593 RMS(Int)= 0.00161211 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00161210 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161210 ClnCor: largest displacement from symmetrization is 2.15D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30702 -0.07568 0.00000 -0.12849 -0.12849 3.17853 R2 3.30702 -0.07568 0.00000 -0.12849 -0.12849 3.17853 R3 2.81097 -0.06188 0.00000 -0.04587 -0.04587 2.76510 R4 2.81097 -0.06188 0.00000 -0.04587 -0.04587 2.76510 R5 1.98421 -0.06107 0.00000 -0.08362 -0.08362 1.90059 R6 1.98421 -0.06107 0.00000 -0.08362 -0.08362 1.90059 A1 1.91063 -0.04133 0.00000 -0.10661 -0.10990 1.80074 A2 1.91063 -0.00036 0.00000 -0.00691 -0.00982 1.90081 A3 1.91063 -0.00100 0.00000 -0.00829 -0.01117 1.89946 A4 1.91063 -0.00100 0.00000 -0.00829 -0.01117 1.89946 A5 1.91063 -0.00036 0.00000 -0.00691 -0.00982 1.90081 A6 1.91063 0.04406 0.00000 0.13701 0.13600 2.04664 A7 1.91063 -0.02369 0.00000 -0.06388 -0.06388 1.84675 A8 1.91063 -0.02369 0.00000 -0.06388 -0.06388 1.84675 D1 -2.09440 0.00148 0.00000 0.01123 0.01119 -2.08320 D2 2.09440 0.02824 0.00000 0.09090 0.08964 2.18403 D3 0.00000 -0.02489 0.00000 -0.06759 -0.06628 -0.06628 D4 -2.09440 0.00148 0.00000 0.01123 0.01119 -2.08320 D5 0.00000 -0.02489 0.00000 -0.06759 -0.06628 -0.06628 D6 2.09440 0.02824 0.00000 0.09090 0.08964 2.18403 Item Value Threshold Converged? Maximum Force 0.075682 0.000450 NO RMS Force 0.041344 0.000300 NO Maximum Displacement 0.260942 0.001800 NO RMS Displacement 0.127769 0.001200 NO Predicted change in Energy=-4.319068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.019496 -0.033769 -0.027572 2 8 0 -0.044164 0.036248 1.651771 3 1 0 0.912468 0.050387 1.961916 4 8 0 -0.770138 1.374163 -0.500175 5 1 0 -1.562259 1.075084 -1.042973 6 8 0 -0.757244 -1.186811 -0.483863 7 8 0 1.418131 0.042122 -0.450771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.682007 0.000000 3 H 2.182325 1.005750 0.000000 4 O 1.682007 2.635891 3.262734 0.000000 5 H 2.182325 3.262734 4.025373 1.005750 0.000000 6 O 1.463227 2.562282 3.209429 2.561058 2.465120 7 O 1.463227 2.561058 2.465120 2.562282 3.209429 6 7 6 O 0.000000 7 O 2.498725 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.124433 2 8 0 0.000000 1.317946 -0.920634 3 1 0 0.843414 1.827446 -0.719151 4 8 0 0.000000 -1.317946 -0.920634 5 1 0 -0.843414 -1.827446 -0.719151 6 8 0 -1.249362 -0.001190 0.886094 7 8 0 1.249362 0.001190 0.886094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8468516 4.4462513 4.3235571 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 277.3856441328 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.99D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001724 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.255945322 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007876644 -0.013642747 -0.011139257 2 8 0.026244126 0.004840933 -0.041016467 3 1 -0.029548945 0.001146978 -0.012877812 4 8 -0.000955650 -0.048641859 0.005253161 5 1 0.025107748 0.006545402 0.019158614 6 8 0.011355529 0.040645847 0.019181420 7 8 -0.040079452 0.009105446 0.021440341 ------------------------------------------------------------------- Cartesian Forces: Max 0.048641859 RMS 0.023441757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053417061 RMS 0.025620255 Search for a local minimum. Step number 2 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.58D-02 DEPred=-4.32D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D-01 1.0195D+00 Trust test= 1.06D+00 RLast= 3.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27064 R2 -0.03423 0.27064 R3 -0.03540 -0.03540 0.77378 R4 -0.03540 -0.03540 -0.03592 0.77378 R5 -0.02011 -0.02011 -0.02290 -0.02290 0.39341 R6 -0.02011 -0.02011 -0.02290 -0.02290 -0.00536 A1 -0.02086 -0.02086 -0.02230 -0.02230 -0.01000 A2 -0.00162 -0.00162 -0.00180 -0.00180 -0.00058 A3 -0.00528 -0.00528 -0.00480 -0.00480 -0.00512 A4 -0.00528 -0.00528 -0.00480 -0.00480 -0.00512 A5 -0.00162 -0.00162 -0.00180 -0.00180 -0.00058 A6 0.02435 0.02435 0.02643 0.02643 0.01047 A7 0.00196 0.00196 -0.00051 -0.00051 0.00893 A8 0.00196 0.00196 -0.00051 -0.00051 0.00893 D1 -0.00121 -0.00121 -0.00096 -0.00096 -0.00162 D2 -0.01278 -0.01278 -0.01012 -0.01012 -0.01699 D3 0.01272 0.01272 0.01011 0.01011 0.01683 D4 -0.00121 -0.00121 -0.00096 -0.00096 -0.00162 D5 0.01272 0.01272 0.01011 0.01011 0.01683 D6 -0.01278 -0.01278 -0.01012 -0.01012 -0.01699 R6 A1 A2 A3 A4 R6 0.39341 A1 -0.01000 0.23808 A2 -0.00058 -0.00086 0.24994 A3 -0.00512 -0.00392 -0.00037 0.24982 A4 -0.00512 -0.00392 -0.00037 -0.00018 0.24982 A5 -0.00058 -0.00086 -0.00006 -0.00037 -0.00037 A6 0.01047 0.01350 0.00093 0.00496 0.00496 A7 0.00893 0.00391 0.00054 -0.00214 -0.00214 A8 0.00893 0.00391 0.00054 -0.00214 -0.00214 D1 -0.00162 -0.00106 -0.00011 0.00010 0.00010 D2 -0.01699 -0.01109 -0.00115 0.00101 0.00101 D3 0.01683 0.01102 0.00114 -0.00098 -0.00098 D4 -0.00162 -0.00106 -0.00011 0.00010 0.00010 D5 0.01683 0.01102 0.00114 -0.00098 -0.00098 D6 -0.01699 -0.01109 -0.00115 0.00101 0.00101 A5 A6 A7 A8 D1 A5 0.24994 A6 0.00093 0.23496 A7 0.00054 -0.00601 0.16927 A8 0.00054 -0.00601 0.00927 0.16927 D1 -0.00011 0.00140 -0.00103 -0.00103 0.00643 D2 -0.00115 0.01472 -0.01070 -0.01070 0.00089 D3 0.00114 -0.01461 0.01055 0.01055 -0.00087 D4 -0.00011 0.00140 -0.00103 -0.00103 0.00009 D5 0.00114 -0.01461 0.01055 0.01055 -0.00087 D6 -0.00115 0.01472 -0.01070 -0.01070 0.00089 D2 D3 D4 D5 D6 D2 0.01551 D3 -0.00900 0.01517 D4 0.00089 -0.00087 0.00643 D5 -0.00900 0.00883 -0.00087 0.01517 D6 0.00917 -0.00900 0.00089 -0.00900 0.01551 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00636 0.14081 0.14920 0.16000 Eigenvalues --- 0.16750 0.19832 0.20834 0.22329 0.25256 Eigenvalues --- 0.30487 0.39877 0.39904 0.75282 0.80970 RFO step: Lambda=-1.15757830D-02 EMin= 6.34730108D-03 Quartic linear search produced a step of 0.92633. Iteration 1 RMS(Cart)= 0.11523793 RMS(Int)= 0.00842397 Iteration 2 RMS(Cart)= 0.00918711 RMS(Int)= 0.00208720 Iteration 3 RMS(Cart)= 0.00002779 RMS(Int)= 0.00208714 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00208714 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17853 -0.05342 -0.11902 -0.10302 -0.22204 2.95649 R2 3.17853 -0.05342 -0.11902 -0.10302 -0.22204 2.95649 R3 2.76510 -0.04404 -0.04249 -0.04105 -0.08354 2.68156 R4 2.76510 -0.04404 -0.04249 -0.04105 -0.08354 2.68156 R5 1.90059 -0.03209 -0.07746 -0.01753 -0.09499 1.80560 R6 1.90059 -0.03209 -0.07746 -0.01753 -0.09499 1.80560 A1 1.80074 -0.02221 -0.10180 0.02090 -0.08490 1.71584 A2 1.90081 0.00161 -0.00910 0.03013 0.01705 1.91786 A3 1.89946 -0.00257 -0.01035 -0.00288 -0.01662 1.88285 A4 1.89946 -0.00257 -0.01035 -0.00288 -0.01662 1.88285 A5 1.90081 0.00161 -0.00910 0.03013 0.01705 1.91786 A6 2.04664 0.01878 0.12599 -0.06466 0.05986 2.10650 A7 1.84675 -0.00579 -0.05917 0.07837 0.01920 1.86595 A8 1.84675 -0.00579 -0.05917 0.07837 0.01920 1.86595 D1 -2.08320 0.00002 0.01037 -0.03353 -0.02394 -2.10715 D2 2.18403 0.01317 0.08303 -0.05325 0.02842 2.21245 D3 -0.06628 -0.01011 -0.06140 0.00979 -0.04946 -0.11575 D4 -2.08320 0.00002 0.01037 -0.03353 -0.02394 -2.10715 D5 -0.06628 -0.01011 -0.06140 0.00979 -0.04946 -0.11575 D6 2.18403 0.01317 0.08303 -0.05325 0.02842 2.21245 Item Value Threshold Converged? Maximum Force 0.053417 0.000450 NO RMS Force 0.025620 0.000300 NO Maximum Displacement 0.245378 0.001800 NO RMS Displacement 0.122906 0.001200 NO Predicted change in Energy=-2.578124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.024834 -0.043014 -0.035120 2 8 0 -0.061765 0.082704 1.521922 3 1 0 0.835406 0.089692 1.850530 4 8 0 -0.724014 1.278304 -0.410664 5 1 0 -1.481069 1.028629 -0.937425 6 8 0 -0.768461 -1.133791 -0.476144 7 8 0 1.391358 0.054901 -0.404766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.564508 0.000000 3 H 2.056773 0.955483 0.000000 4 O 1.564508 2.367049 2.992923 0.000000 5 H 2.056773 2.992923 3.744376 0.955483 0.000000 6 O 1.419019 2.443675 3.079401 2.413393 2.323069 7 O 1.419019 2.413393 2.323069 2.443675 3.079401 6 7 6 O 0.000000 7 O 2.466354 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.136832 2 8 0 0.000000 1.183524 -0.886377 3 1 0 0.785797 1.699297 -0.714771 4 8 0 0.000000 -1.183524 -0.886377 5 1 0 -0.785797 -1.699297 -0.714771 6 8 0 -1.232786 -0.031069 0.838892 7 8 0 1.232786 0.031069 0.838892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2876317 5.0275517 4.8851681 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 292.3390811701 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.48D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005180 Ang= -0.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.273830074 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002803874 -0.004856452 -0.003965276 2 8 -0.007553721 -0.002201324 0.009448050 3 1 0.010275603 0.000913428 0.007610612 4 8 0.001852896 0.012075443 -0.001385865 5 1 -0.010965447 0.000281417 -0.006635026 6 8 -0.010777997 -0.009952055 -0.003041209 7 8 0.014364792 0.003739543 -0.002031286 ------------------------------------------------------------------- Cartesian Forces: Max 0.014364792 RMS 0.007326122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016738772 RMS 0.008586177 Search for a local minimum. Step number 3 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-2.58D-02 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 8.4853D-01 1.1655D+00 Trust test= 6.94D-01 RLast= 3.88D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30875 R2 0.00388 0.30875 R3 -0.01001 -0.01001 0.78879 R4 -0.01001 -0.01001 -0.02091 0.78879 R5 0.00576 0.00576 -0.00515 -0.00515 0.41082 R6 0.00576 0.00576 -0.00515 -0.00515 0.01205 A1 0.00936 0.00936 0.00203 0.00203 0.00935 A2 -0.00021 -0.00021 0.00023 0.00023 0.00008 A3 -0.00463 -0.00463 -0.00415 -0.00415 -0.00475 A4 -0.00463 -0.00463 -0.00415 -0.00415 -0.00475 A5 -0.00021 -0.00021 0.00023 0.00023 0.00008 A6 0.00243 0.00243 0.00771 0.00771 -0.00328 A7 0.01651 0.01651 0.01146 0.01146 0.01818 A8 0.01651 0.01651 0.01146 0.01146 0.01818 D1 0.00060 0.00060 0.00074 0.00074 -0.00052 D2 -0.01127 -0.01127 -0.00675 -0.00675 -0.01662 D3 0.00788 0.00788 0.00393 0.00393 0.01435 D4 0.00060 0.00060 0.00074 0.00074 -0.00052 D5 0.00788 0.00788 0.00393 0.00393 0.01435 D6 -0.01127 -0.01127 -0.00675 -0.00675 -0.01662 R6 A1 A2 A3 A4 R6 0.41082 A1 0.00935 0.25270 A2 0.00008 -0.00215 0.24938 A3 -0.00475 -0.00388 -0.00046 0.24981 A4 -0.00475 -0.00388 -0.00046 -0.00019 0.24981 A5 0.00008 -0.00215 -0.00062 -0.00046 -0.00046 A6 -0.00328 0.00525 0.00248 0.00505 0.00505 A7 0.01818 0.01039 -0.00022 -0.00215 -0.00215 A8 0.01818 0.01039 -0.00022 -0.00215 -0.00215 D1 -0.00052 -0.00069 -0.00032 0.00008 0.00008 D2 -0.01662 -0.01517 -0.00246 0.00077 0.00077 D3 0.01435 0.01372 0.00265 -0.00073 -0.00073 D4 -0.00052 -0.00069 -0.00032 0.00008 0.00008 D5 0.01435 0.01372 0.00265 -0.00073 -0.00073 D6 -0.01662 -0.01517 -0.00246 0.00077 0.00077 A5 A6 A7 A8 D1 A5 0.24938 A6 0.00248 0.23864 A7 -0.00022 -0.00944 0.17209 A8 -0.00022 -0.00944 0.01209 0.17209 D1 -0.00032 0.00141 -0.00092 -0.00092 0.00640 D2 -0.00246 0.01901 -0.01298 -0.01298 0.00035 D3 0.00265 -0.01822 0.01224 0.01224 -0.00035 D4 -0.00032 0.00141 -0.00092 -0.00092 0.00005 D5 0.00265 -0.01822 0.01224 0.01224 -0.00035 D6 -0.00246 0.01901 -0.01298 -0.01298 0.00035 D2 D3 D4 D5 D6 D2 0.01260 D3 -0.00549 0.01120 D4 0.00035 -0.00035 0.00640 D5 -0.00549 0.00486 -0.00035 0.01120 D6 0.00626 -0.00549 0.00035 -0.00549 0.01260 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00636 0.15033 0.15293 0.15597 Eigenvalues --- 0.16000 0.19987 0.20993 0.25099 0.30487 Eigenvalues --- 0.32305 0.39877 0.44007 0.76998 0.80970 RFO step: Lambda=-1.14706795D-03 EMin= 6.34730108D-03 Quartic linear search produced a step of -0.17483. Iteration 1 RMS(Cart)= 0.03064235 RMS(Int)= 0.00038115 Iteration 2 RMS(Cart)= 0.00030673 RMS(Int)= 0.00011045 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011045 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95649 0.01674 0.03882 0.00015 0.03897 2.99546 R2 2.95649 0.01674 0.03882 0.00015 0.03897 2.99546 R3 2.68156 0.01462 0.01461 0.00290 0.01751 2.69906 R4 2.68156 0.01462 0.01461 0.00290 0.01751 2.69906 R5 1.80560 0.01225 0.01661 0.00722 0.02383 1.82943 R6 1.80560 0.01225 0.01661 0.00722 0.02383 1.82943 A1 1.71584 0.00693 0.01484 -0.00802 0.00699 1.72283 A2 1.91786 -0.00262 -0.00298 -0.00851 -0.01126 1.90660 A3 1.88285 -0.00272 0.00291 -0.01583 -0.01281 1.87004 A4 1.88285 -0.00272 0.00291 -0.01583 -0.01281 1.87004 A5 1.91786 -0.00262 -0.00298 -0.00851 -0.01126 1.90660 A6 2.10650 0.00431 -0.01046 0.04587 0.03551 2.14201 A7 1.86595 0.00667 -0.00336 0.03260 0.02924 1.89519 A8 1.86595 0.00667 -0.00336 0.03260 0.02924 1.89519 D1 -2.10715 0.00032 0.00419 0.01452 0.01884 -2.08830 D2 2.21245 0.00100 -0.00497 0.03830 0.03333 2.24577 D3 -0.11575 -0.00047 0.00865 -0.00296 0.00556 -0.11019 D4 -2.10715 0.00032 0.00419 0.01452 0.01884 -2.08830 D5 -0.11575 -0.00047 0.00865 -0.00296 0.00556 -0.11019 D6 2.21245 0.00100 -0.00497 0.03830 0.03333 2.24577 Item Value Threshold Converged? Maximum Force 0.016739 0.000450 NO RMS Force 0.008586 0.000300 NO Maximum Displacement 0.070890 0.001800 NO RMS Displacement 0.030676 0.001200 NO Predicted change in Energy=-1.797802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.032334 -0.056004 -0.045727 2 8 0 -0.051450 0.067278 1.532377 3 1 0 0.848557 0.093628 1.888043 4 8 0 -0.726912 1.280886 -0.431606 5 1 0 -1.509793 1.051666 -0.952914 6 8 0 -0.785902 -1.144386 -0.476896 7 8 0 1.409457 0.064357 -0.404944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.585128 0.000000 3 H 2.104300 0.968094 0.000000 4 O 1.585128 2.405478 3.045071 0.000000 5 H 2.104300 3.045071 3.814537 0.968094 0.000000 6 O 1.428283 2.458603 3.130028 2.426412 2.360775 7 O 1.428283 2.426412 2.360775 2.458603 3.130028 6 7 6 O 0.000000 7 O 2.507158 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.146923 2 8 0 0.000000 1.202739 -0.885574 3 1 0 0.797447 1.732556 -0.742124 4 8 0 0.000000 -1.202739 -0.885574 5 1 0 -0.797447 -1.732556 -0.742124 6 8 0 -1.253153 -0.032686 0.831417 7 8 0 1.253153 0.032686 0.831417 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2207613 4.8650782 4.8115123 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.3673601528 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.56D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000315 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.275278415 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001620934 0.002807540 0.002292347 2 8 0.000281578 -0.002398972 0.000724794 3 1 -0.001279798 0.000811267 -0.001241108 4 8 0.000855658 0.000429223 -0.002333088 5 1 0.000969877 -0.000274468 0.001679402 6 8 0.001243268 -0.000801051 0.000176685 7 8 -0.000449649 -0.000573538 -0.001299032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002807540 RMS 0.001390340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124487 RMS 0.001261626 Search for a local minimum. Step number 4 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.45D-03 DEPred=-1.80D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2003D-01 Trust test= 8.06D-01 RLast= 1.07D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33684 R2 0.03197 0.33684 R3 0.00582 0.00582 0.79239 R4 0.00582 0.00582 -0.01730 0.79239 R5 0.02727 0.02727 0.00550 0.00550 0.42719 R6 0.02727 0.02727 0.00550 0.00550 0.02842 A1 0.01873 0.01873 0.00898 0.00898 0.01674 A2 0.00529 0.00529 0.00810 0.00810 0.00564 A3 -0.00915 -0.00915 -0.00397 -0.00397 -0.00789 A4 -0.00915 -0.00915 -0.00397 -0.00397 -0.00789 A5 0.00529 0.00529 0.00810 0.00810 0.00564 A6 -0.00551 -0.00551 -0.01058 -0.01058 -0.01227 A7 0.02464 0.02464 0.01187 0.01187 0.02372 A8 0.02464 0.02464 0.01187 0.01187 0.02372 D1 -0.00443 -0.00443 -0.00399 -0.00399 -0.00503 D2 0.00223 0.00223 0.00626 0.00626 -0.00422 D3 -0.00335 -0.00335 -0.00696 -0.00696 0.00403 D4 -0.00443 -0.00443 -0.00399 -0.00399 -0.00503 D5 -0.00335 -0.00335 -0.00696 -0.00696 0.00403 D6 0.00223 0.00223 0.00626 0.00626 -0.00422 R6 A1 A2 A3 A4 R6 0.42719 A1 0.01674 0.25549 A2 0.00564 -0.00182 0.24618 A3 -0.00789 -0.00589 -0.00382 0.24976 A4 -0.00789 -0.00589 -0.00382 -0.00024 0.24976 A5 0.00564 -0.00182 -0.00382 -0.00382 -0.00382 A6 -0.01227 0.00620 0.01336 0.01208 0.01208 A7 0.02372 0.01403 0.00514 -0.00200 -0.00200 A8 0.02372 0.01403 0.00514 -0.00200 -0.00200 D1 -0.00503 -0.00168 0.00037 0.00204 0.00204 D2 -0.00422 -0.01281 -0.00461 -0.00497 -0.00497 D3 0.00403 0.01177 0.00451 0.00406 0.00406 D4 -0.00503 -0.00168 0.00037 0.00204 0.00204 D5 0.00403 0.01177 0.00451 0.00406 0.00406 D6 -0.00422 -0.01281 -0.00461 -0.00497 -0.00497 A5 A6 A7 A8 D1 A5 0.24618 A6 0.01336 0.20782 A7 0.00514 -0.02112 0.17192 A8 0.00514 -0.02112 0.01192 0.17192 D1 0.00037 -0.00245 -0.00405 -0.00405 0.00669 D2 -0.00461 0.03087 -0.00398 -0.00398 -0.00039 D3 0.00451 -0.02823 0.00472 0.00472 0.00024 D4 0.00037 -0.00245 -0.00405 -0.00405 0.00034 D5 0.00451 -0.02823 0.00472 0.00472 0.00024 D6 -0.00461 0.03087 -0.00398 -0.00398 -0.00039 D2 D3 D4 D5 D6 D2 0.01464 D3 -0.00709 0.01244 D4 -0.00039 0.00024 0.00669 D5 -0.00709 0.00609 0.00024 0.01244 D6 0.00829 -0.00709 -0.00039 -0.00709 0.01464 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.00635 0.14737 0.15367 0.15617 Eigenvalues --- 0.16000 0.20710 0.21221 0.24749 0.30487 Eigenvalues --- 0.34749 0.39877 0.50338 0.77814 0.80970 RFO step: Lambda=-3.17174772D-04 EMin= 6.25694059D-03 Quartic linear search produced a step of -0.07207. Iteration 1 RMS(Cart)= 0.02749397 RMS(Int)= 0.00105125 Iteration 2 RMS(Cart)= 0.00103759 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00002064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002064 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99546 -0.00057 -0.00281 0.00434 0.00153 2.99699 R2 2.99546 -0.00057 -0.00281 0.00434 0.00153 2.99699 R3 2.69906 -0.00016 -0.00126 0.00224 0.00098 2.70004 R4 2.69906 -0.00016 -0.00126 0.00224 0.00098 2.70004 R5 1.82943 -0.00165 -0.00172 -0.00037 -0.00208 1.82735 R6 1.82943 -0.00165 -0.00172 -0.00037 -0.00208 1.82735 A1 1.72283 0.00212 -0.00050 0.01206 0.01153 1.73436 A2 1.90660 -0.00147 0.00081 -0.00696 -0.00618 1.90041 A3 1.87004 0.00156 0.00092 0.00639 0.00731 1.87735 A4 1.87004 0.00156 0.00092 0.00639 0.00731 1.87735 A5 1.90660 -0.00147 0.00081 -0.00696 -0.00618 1.90041 A6 2.14201 -0.00153 -0.00256 -0.00685 -0.00941 2.13259 A7 1.89519 -0.00109 -0.00211 -0.00327 -0.00538 1.88982 A8 1.89519 -0.00109 -0.00211 -0.00327 -0.00538 1.88982 D1 -2.08830 0.00133 -0.00136 0.07621 0.07481 -2.01349 D2 2.24577 -0.00087 -0.00240 0.06602 0.06363 2.30940 D3 -0.11019 0.00105 -0.00040 0.07539 0.07502 -0.03517 D4 -2.08830 0.00133 -0.00136 0.07621 0.07481 -2.01349 D5 -0.11019 0.00105 -0.00040 0.07539 0.07502 -0.03517 D6 2.24577 -0.00087 -0.00240 0.06602 0.06363 2.30940 Item Value Threshold Converged? Maximum Force 0.002124 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.068480 0.001800 NO RMS Displacement 0.027851 0.001200 NO Predicted change in Energy=-1.804841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.034754 -0.060195 -0.049149 2 8 0 -0.060623 0.046171 1.530343 3 1 0 0.835802 0.128764 1.883433 4 8 0 -0.707652 1.284520 -0.443838 5 1 0 -1.519402 1.055266 -0.916676 6 8 0 -0.780321 -1.147959 -0.489480 7 8 0 1.413732 0.050860 -0.406298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.585940 0.000000 3 H 2.100537 0.966992 0.000000 4 O 1.585940 2.418583 3.022286 0.000000 5 H 2.100537 3.022286 3.774388 0.966992 0.000000 6 O 1.428800 2.454301 3.142068 2.433993 2.362824 7 O 1.428800 2.433993 2.362824 2.454301 3.142068 6 7 6 O 0.000000 7 O 2.501590 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.144233 2 8 0 0.000000 1.209292 -0.881837 3 1 0 0.829685 1.695029 -0.778132 4 8 0 0.000000 -1.209292 -0.881837 5 1 0 -0.829685 -1.695029 -0.778132 6 8 0 -1.250627 -0.020523 0.834870 7 8 0 1.250627 0.020523 0.834870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1920479 4.8590429 4.8250462 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.2378130056 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.57D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003727 Ang= 0.43 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.275560610 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000151521 -0.000262442 -0.000214283 2 8 0.000173704 -0.001854079 -0.000846793 3 1 -0.000255830 0.000788843 -0.000156994 4 8 0.001353832 -0.000791692 -0.001313470 5 1 -0.000210878 0.000019518 0.000817018 6 8 -0.000028992 0.001212489 0.001066291 7 8 -0.001183358 0.000887362 0.000648230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854079 RMS 0.000849315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662814 RMS 0.000876195 Search for a local minimum. Step number 5 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.82D-04 DEPred=-1.80D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 1.4270D+00 5.2841D-01 Trust test= 1.56D+00 RLast= 1.76D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34471 R2 0.03983 0.34471 R3 0.02207 0.02207 0.81569 R4 0.02207 0.02207 0.00599 0.81569 R5 0.01954 0.01954 -0.00302 -0.00302 0.42905 R6 0.01954 0.01954 -0.00302 -0.00302 0.03028 A1 0.02155 0.02155 0.01368 0.01368 0.02121 A2 0.00078 0.00078 0.00660 0.00660 0.00041 A3 0.00218 0.00218 0.01314 0.01314 -0.01226 A4 0.00218 0.00218 0.01314 0.01314 -0.01226 A5 0.00078 0.00078 0.00660 0.00660 0.00041 A6 -0.01866 -0.01866 -0.04000 -0.04000 0.00086 A7 0.01990 0.01990 0.00309 0.00309 0.02664 A8 0.01990 0.01990 0.00309 0.00309 0.02664 D1 0.00146 0.00146 0.00273 0.00273 -0.00605 D2 -0.01461 -0.01461 -0.01545 -0.01545 0.00294 D3 0.00893 0.00893 0.00763 0.00763 0.00179 D4 0.00146 0.00146 0.00273 0.00273 -0.00605 D5 0.00893 0.00893 0.00763 0.00763 0.00179 D6 -0.01461 -0.01461 -0.01545 -0.01545 0.00294 R6 A1 A2 A3 A4 R6 0.42905 A1 0.02121 0.23307 A2 0.00041 0.00995 0.23629 A3 -0.01226 -0.01507 0.00169 0.25658 A4 -0.01226 -0.01507 0.00169 0.00658 0.25658 A5 0.00041 0.00995 -0.01371 0.00169 0.00169 A6 0.00086 0.01660 0.01329 -0.00244 -0.00244 A7 0.02664 0.01840 0.00364 -0.00558 -0.00558 A8 0.02664 0.01840 0.00364 -0.00558 -0.00558 D1 -0.00605 -0.00316 0.00276 0.00558 0.00558 D2 0.00294 -0.02138 -0.00242 -0.02255 -0.02255 D3 0.00179 0.01107 0.00744 0.01227 0.01227 D4 -0.00605 -0.00316 0.00276 0.00558 0.00558 D5 0.00179 0.01107 0.00744 0.01227 0.01227 D6 0.00294 -0.02138 -0.00242 -0.02255 -0.02255 A5 A6 A7 A8 D1 A5 0.23629 A6 0.01329 0.22472 A7 0.00364 -0.01558 0.17352 A8 0.00364 -0.01558 0.01352 0.17352 D1 0.00276 -0.01156 -0.00633 -0.00633 0.00783 D2 -0.00242 0.06280 0.00570 0.00570 -0.00665 D3 0.00744 -0.04691 -0.00038 -0.00038 0.00326 D4 0.00276 -0.01156 -0.00633 -0.00633 0.00148 D5 0.00744 -0.04691 -0.00038 -0.00038 0.00326 D6 -0.00242 0.06280 0.00570 0.00570 -0.00665 D2 D3 D4 D5 D6 D2 0.03468 D3 -0.02141 0.02056 D4 -0.00665 0.00326 0.00783 D5 -0.02141 0.01421 0.00326 0.02056 D6 0.02833 -0.02141 -0.00665 -0.02141 0.03468 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.00635 0.15223 0.15757 0.16000 Eigenvalues --- 0.16296 0.18901 0.22827 0.28837 0.30487 Eigenvalues --- 0.38054 0.39877 0.49991 0.80970 0.83745 RFO step: Lambda=-3.09536393D-04 EMin= 1.49313825D-03 Quartic linear search produced a step of 0.90547. Iteration 1 RMS(Cart)= 0.07180077 RMS(Int)= 0.00749238 Iteration 2 RMS(Cart)= 0.00694420 RMS(Int)= 0.00010450 Iteration 3 RMS(Cart)= 0.00004582 RMS(Int)= 0.00009741 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009741 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99699 -0.00105 0.00139 -0.00217 -0.00078 2.99621 R2 2.99699 -0.00105 0.00139 -0.00217 -0.00078 2.99621 R3 2.70004 -0.00124 0.00088 -0.00047 0.00041 2.70045 R4 2.70004 -0.00124 0.00088 -0.00047 0.00041 2.70045 R5 1.82735 -0.00025 -0.00189 0.00160 -0.00029 1.82706 R6 1.82735 -0.00025 -0.00189 0.00160 -0.00029 1.82706 A1 1.73436 0.00166 0.01044 0.01907 0.02953 1.76389 A2 1.90041 -0.00131 -0.00560 -0.01551 -0.02118 1.87923 A3 1.87735 -0.00014 0.00662 0.00029 0.00701 1.88436 A4 1.87735 -0.00014 0.00662 0.00029 0.00701 1.88436 A5 1.90041 -0.00131 -0.00560 -0.01551 -0.02118 1.87923 A6 2.13259 0.00134 -0.00852 0.01301 0.00447 2.13706 A7 1.88982 0.00000 -0.00487 0.00680 0.00193 1.89175 A8 1.88982 0.00000 -0.00487 0.00680 0.00193 1.89175 D1 -2.01349 0.00077 0.06774 0.12639 0.19390 -1.81959 D2 2.30940 0.00062 0.05761 0.12268 0.18042 2.48982 D3 -0.03517 -0.00002 0.06793 0.11743 0.18546 0.15029 D4 -2.01349 0.00077 0.06774 0.12639 0.19390 -1.81959 D5 -0.03517 -0.00002 0.06793 0.11743 0.18546 0.15029 D6 2.30940 0.00062 0.05761 0.12268 0.18042 2.48982 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.185402 0.001800 NO RMS Displacement 0.073751 0.001200 NO Predicted change in Energy=-4.422088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.045184 -0.078260 -0.063899 2 8 0 -0.073335 -0.011177 1.515769 3 1 0 0.792782 0.221467 1.877014 4 8 0 -0.659197 1.279960 -0.479812 5 1 0 -1.541218 1.074862 -0.818566 6 8 0 -0.776277 -1.157000 -0.515139 7 8 0 1.428351 0.027575 -0.407034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.585528 0.000000 3 H 2.101400 0.966840 0.000000 4 O 1.585528 2.447981 2.963660 0.000000 5 H 2.101400 2.963660 3.666332 0.966840 0.000000 6 O 1.429019 2.435492 3.175612 2.440027 2.378742 7 O 1.429019 2.440027 2.378742 2.435492 3.175612 6 7 6 O 0.000000 7 O 2.505053 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.143459 2 8 0 -1.223983 -0.004412 -0.864383 3 1 0 -1.606251 0.883434 -0.883861 4 8 0 1.223983 0.004412 -0.864383 5 1 0 1.606251 -0.883434 -0.883861 6 8 0 0.000000 -1.252527 0.831407 7 8 0 0.000000 1.252527 0.831407 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1629686 4.8861464 4.8183825 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.2080845816 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.66D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.711258 0.000000 0.000000 -0.702931 Ang= -89.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.276125946 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002343984 -0.004059899 -0.003314894 2 8 0.000131476 -0.000564085 -0.000796933 3 1 -0.000067770 0.000752553 0.000197507 4 8 0.000613702 -0.000726601 -0.000256907 5 1 -0.000482412 0.000200391 0.000580569 6 8 -0.000314293 0.002935628 0.001568353 7 8 -0.002224685 0.001462012 0.002022305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059899 RMS 0.001668753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002809724 RMS 0.001270145 Search for a local minimum. Step number 6 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.65D-04 DEPred=-4.42D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 1.4270D+00 1.3780D+00 Trust test= 1.28D+00 RLast= 4.59D-01 DXMaxT set to 1.38D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34287 R2 0.03800 0.34287 R3 0.01498 0.01498 0.82114 R4 0.01498 0.01498 0.01144 0.82114 R5 0.02000 0.02000 -0.00706 -0.00706 0.42996 R6 0.02000 0.02000 -0.00706 -0.00706 0.03120 A1 0.01947 0.01947 0.03702 0.03702 0.01618 A2 -0.00087 -0.00087 -0.00443 -0.00443 0.00165 A3 -0.00017 -0.00017 0.01839 0.01839 -0.01421 A4 -0.00017 -0.00017 0.01839 0.01839 -0.01421 A5 -0.00087 -0.00087 -0.00443 -0.00443 0.00165 A6 -0.01002 -0.01002 -0.04548 -0.04548 0.00558 A7 0.02088 0.02088 0.00057 0.00057 0.02751 A8 0.02088 0.02088 0.00057 0.00057 0.02751 D1 0.00142 0.00142 0.00757 0.00757 -0.00692 D2 -0.01056 -0.01056 -0.02312 -0.02312 0.00605 D3 0.00659 0.00659 0.01358 0.01358 -0.00027 D4 0.00142 0.00142 0.00757 0.00757 -0.00692 D5 0.00659 0.00659 0.01358 0.01358 -0.00027 D6 -0.01056 -0.01056 -0.02312 -0.02312 0.00605 R6 A1 A2 A3 A4 R6 0.42996 A1 0.01618 0.26071 A2 0.00165 0.00363 0.23546 A3 -0.01421 -0.00406 -0.00245 0.25982 A4 -0.01421 -0.00406 -0.00245 0.00982 0.25982 A5 0.00165 0.00363 -0.01454 -0.00245 -0.00245 A6 0.00558 -0.01073 0.02657 -0.00833 -0.00833 A7 0.02751 0.01347 0.00542 -0.00708 -0.00708 A8 0.02751 0.01347 0.00542 -0.00708 -0.00708 D1 -0.00692 0.00157 0.00202 0.00771 0.00771 D2 0.00605 -0.03908 0.00454 -0.02753 -0.02753 D3 -0.00027 0.02275 0.00322 0.01582 0.01582 D4 -0.00692 0.00157 0.00202 0.00771 0.00771 D5 -0.00027 0.02275 0.00322 0.01582 0.01582 D6 0.00605 -0.03908 0.00454 -0.02753 -0.02753 A5 A6 A7 A8 D1 A5 0.23546 A6 0.02657 0.23001 A7 0.00542 -0.01273 0.17421 A8 0.00542 -0.01273 0.01421 0.17421 D1 0.00202 -0.01728 -0.00727 -0.00727 0.00859 D2 0.00454 0.07131 0.00802 0.00802 -0.01011 D3 0.00322 -0.05364 -0.00202 -0.00202 0.00549 D4 0.00202 -0.01728 -0.00727 -0.00727 0.00224 D5 0.00322 -0.05364 -0.00202 -0.00202 0.00549 D6 0.00454 0.07131 0.00802 0.00802 -0.01011 D2 D3 D4 D5 D6 D2 0.04229 D3 -0.02689 0.02442 D4 -0.01011 0.00549 0.00859 D5 -0.02689 0.01808 0.00549 0.02442 D6 0.03594 -0.02689 -0.01011 -0.02689 0.04229 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00635 0.14916 0.15866 0.16000 Eigenvalues --- 0.16108 0.18928 0.25115 0.30487 0.32103 Eigenvalues --- 0.38219 0.39877 0.50157 0.80970 0.85843 RFO step: Lambda=-1.72534570D-04 EMin= 5.81106278D-04 Quartic linear search produced a step of 0.75270. Iteration 1 RMS(Cart)= 0.08218423 RMS(Int)= 0.01632278 Iteration 2 RMS(Cart)= 0.01677187 RMS(Int)= 0.00033346 Iteration 3 RMS(Cart)= 0.00024680 RMS(Int)= 0.00013208 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013208 ClnCor: largest displacement from symmetrization is 7.51D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99621 -0.00059 -0.00059 0.00083 0.00025 2.99646 R2 2.99621 -0.00059 -0.00059 0.00083 0.00025 2.99646 R3 2.70045 -0.00253 0.00031 -0.00278 -0.00247 2.69799 R4 2.70045 -0.00253 0.00031 -0.00278 -0.00247 2.69799 R5 1.82706 0.00018 -0.00022 0.00049 0.00028 1.82734 R6 1.82706 0.00018 -0.00022 0.00049 0.00028 1.82734 A1 1.76389 -0.00077 0.02223 0.00193 0.02426 1.78815 A2 1.87923 -0.00045 -0.01594 -0.00871 -0.02467 1.85457 A3 1.88436 -0.00090 0.00527 -0.00041 0.00506 1.88942 A4 1.88436 -0.00090 0.00527 -0.00041 0.00506 1.88942 A5 1.87923 -0.00045 -0.01594 -0.00871 -0.02467 1.85457 A6 2.13706 0.00281 0.00336 0.01431 0.01767 2.15474 A7 1.89175 0.00035 0.00146 0.00493 0.00638 1.89813 A8 1.89175 0.00035 0.00146 0.00493 0.00638 1.89813 D1 -1.81959 0.00031 0.14595 0.08445 0.23011 -1.58949 D2 2.48982 0.00179 0.13580 0.08711 0.22312 2.71294 D3 0.15029 -0.00083 0.13959 0.07549 0.21517 0.36546 D4 -1.81959 0.00031 0.14595 0.08445 0.23011 -1.58949 D5 0.15029 -0.00083 0.13959 0.07549 0.21517 0.36546 D6 2.48982 0.00179 0.13580 0.08711 0.22312 2.71294 Item Value Threshold Converged? Maximum Force 0.002810 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.253439 0.001800 NO RMS Displacement 0.095651 0.001200 NO Predicted change in Energy=-5.204150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.061971 -0.107337 -0.087640 2 8 0 -0.078266 -0.073294 1.491437 3 1 0 0.714303 0.335595 1.865212 4 8 0 -0.608576 1.262940 -0.520095 5 1 0 -1.549227 1.110536 -0.684451 6 8 0 -0.770811 -1.175154 -0.539975 7 8 0 1.446896 0.004140 -0.416154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.585657 0.000000 3 H 2.106029 0.966987 0.000000 4 O 1.585657 2.472450 2.880915 0.000000 5 H 2.106029 2.880915 3.496411 0.966987 0.000000 6 O 1.427713 2.412539 3.205129 2.443566 2.418922 7 O 1.427713 2.443566 2.418922 2.412539 3.205129 6 7 6 O 0.000000 7 O 2.514814 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.148341 2 8 0 -1.235862 -0.029956 -0.844663 3 1 0 -1.511080 0.879124 -1.026025 4 8 0 1.235862 0.029956 -0.844663 5 1 0 1.511080 -0.879124 -1.026025 6 8 0 0.000000 -1.257407 0.824575 7 8 0 0.000000 1.257407 0.824575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1285298 4.9644797 4.7845602 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.3091253371 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.52D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003092 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.276586771 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002441552 -0.004228892 -0.003452876 2 8 -0.000516842 0.001057718 -0.000412465 3 1 0.000142391 0.000443193 0.000308986 4 8 -0.000071674 -0.000038377 0.001244753 5 1 -0.000496463 0.000170077 0.000191746 6 8 0.000433398 0.002200805 0.000790817 7 8 -0.001932362 0.000395477 0.001329039 ------------------------------------------------------------------- Cartesian Forces: Max 0.004228892 RMS 0.001555589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825642 RMS 0.001266237 Search for a local minimum. Step number 7 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.61D-04 DEPred=-5.20D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.3175D+00 1.6440D+00 Trust test= 8.85D-01 RLast= 5.48D-01 DXMaxT set to 1.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34204 R2 0.03717 0.34204 R3 0.00919 0.00919 0.79470 R4 0.00919 0.00919 -0.01500 0.79470 R5 0.02074 0.02074 -0.00489 -0.00489 0.42995 R6 0.02074 0.02074 -0.00489 -0.00489 0.03118 A1 0.01352 0.01352 0.02400 0.02400 0.01537 A2 -0.00058 -0.00058 -0.00854 -0.00854 0.00271 A3 -0.00139 -0.00139 0.00974 0.00974 -0.01309 A4 -0.00139 -0.00139 0.00974 0.00974 -0.01309 A5 -0.00058 -0.00058 -0.00854 -0.00854 0.00271 A6 -0.00386 -0.00386 -0.01235 -0.01235 0.00219 A7 0.02170 0.02170 0.00424 0.00424 0.02721 A8 0.02170 0.02170 0.00424 0.00424 0.02721 D1 0.00087 0.00087 0.00650 0.00650 -0.00703 D2 -0.00799 -0.00799 -0.01023 -0.01023 0.00484 D3 0.00467 0.00467 0.00506 0.00506 0.00039 D4 0.00087 0.00087 0.00650 0.00650 -0.00703 D5 0.00467 0.00467 0.00506 0.00506 0.00039 D6 -0.00799 -0.00799 -0.01023 -0.01023 0.00484 R6 A1 A2 A3 A4 R6 0.42995 A1 0.01537 0.27604 A2 0.00271 -0.00677 0.23804 A3 -0.01309 -0.01305 -0.00197 0.25802 A4 -0.01309 -0.01305 -0.00197 0.00802 0.25802 A5 0.00271 -0.00677 -0.01196 -0.00197 -0.00197 A6 0.00219 0.01333 0.02874 0.00083 0.00083 A7 0.02721 0.01520 0.00602 -0.00586 -0.00586 A8 0.02721 0.01520 0.00602 -0.00586 -0.00586 D1 -0.00703 0.00325 0.00100 0.00688 0.00688 D2 0.00484 -0.03095 0.00586 -0.02370 -0.02370 D3 0.00039 0.01894 0.00174 0.01294 0.01294 D4 -0.00703 0.00325 0.00100 0.00688 0.00688 D5 0.00039 0.01894 0.00174 0.01294 0.01294 D6 0.00484 -0.03095 0.00586 -0.02370 -0.02370 A5 A6 A7 A8 D1 A5 0.23804 A6 0.02874 0.19128 A7 0.00602 -0.01737 0.17370 A8 0.00602 -0.01737 0.01370 0.17370 D1 0.00100 -0.01516 -0.00713 -0.00713 0.00877 D2 0.00586 0.05580 0.00622 0.00622 -0.00941 D3 0.00174 -0.04282 -0.00083 -0.00083 0.00519 D4 0.00100 -0.01516 -0.00713 -0.00713 0.00242 D5 0.00174 -0.04282 -0.00083 -0.00083 0.00519 D6 0.00586 0.05580 0.00622 0.00622 -0.00941 D2 D3 D4 D5 D6 D2 0.03615 D3 -0.02270 0.02168 D4 -0.00941 0.00519 0.00877 D5 -0.02270 0.01534 0.00519 0.02168 D6 0.02981 -0.02270 -0.00941 -0.02270 0.03615 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00635 0.14713 0.15173 0.16000 Eigenvalues --- 0.16366 0.19101 0.27687 0.29356 0.30487 Eigenvalues --- 0.36880 0.39877 0.50158 0.78687 0.80970 RFO step: Lambda=-1.03721175D-04 EMin= 1.35659408D-03 Quartic linear search produced a step of 0.16535. Iteration 1 RMS(Cart)= 0.03277639 RMS(Int)= 0.00095787 Iteration 2 RMS(Cart)= 0.00081998 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 1.25D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99646 -0.00004 0.00004 0.00086 0.00090 2.99735 R2 2.99646 -0.00004 0.00004 0.00086 0.00090 2.99735 R3 2.69799 -0.00215 -0.00041 -0.00220 -0.00261 2.69538 R4 2.69799 -0.00215 -0.00041 -0.00220 -0.00261 2.69538 R5 1.82734 0.00043 0.00005 0.00121 0.00126 1.82860 R6 1.82734 0.00043 0.00005 0.00121 0.00126 1.82860 A1 1.78815 -0.00383 0.00401 -0.01344 -0.00943 1.77872 A2 1.85457 0.00086 -0.00408 0.00139 -0.00269 1.85188 A3 1.88942 -0.00007 0.00084 0.00167 0.00251 1.89192 A4 1.88942 -0.00007 0.00084 0.00167 0.00251 1.89192 A5 1.85457 0.00086 -0.00408 0.00139 -0.00269 1.85188 A6 2.15474 0.00118 0.00292 0.00371 0.00663 2.16137 A7 1.89813 0.00031 0.00106 0.00281 0.00386 1.90199 A8 1.89813 0.00031 0.00106 0.00281 0.00386 1.90199 D1 -1.58949 -0.00001 0.03805 0.02453 0.06257 -1.52692 D2 2.71294 0.00133 0.03689 0.02774 0.06464 2.77758 D3 0.36546 -0.00077 0.03558 0.02072 0.05630 0.42176 D4 -1.58949 -0.00001 0.03805 0.02453 0.06257 -1.52692 D5 0.36546 -0.00077 0.03558 0.02072 0.05630 0.42176 D6 2.71294 0.00133 0.03689 0.02774 0.06464 2.77758 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.090163 0.001800 NO RMS Displacement 0.032976 0.001200 NO Predicted change in Energy=-8.094664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.069561 -0.120484 -0.098375 2 8 0 -0.081091 -0.083353 1.480149 3 1 0 0.683421 0.373476 1.858541 4 8 0 -0.595565 1.255355 -0.523213 5 1 0 -1.547365 1.122919 -0.636739 6 8 0 -0.766890 -1.183556 -0.550763 7 8 0 1.454219 -0.006932 -0.421266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.586131 0.000000 3 H 2.109583 0.967653 0.000000 4 O 1.586131 2.463794 2.843636 0.000000 5 H 2.109583 2.843636 3.429940 0.967653 0.000000 6 O 1.426334 2.409434 3.214420 2.445076 2.436465 7 O 1.426334 2.445076 2.436465 2.409434 3.214420 6 7 6 O 0.000000 7 O 2.516851 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.154007 2 8 0 -1.231417 -0.034373 -0.845114 3 1 0 -1.475940 0.873341 -1.074495 4 8 0 1.231417 0.034373 -0.845114 5 1 0 1.475940 -0.873341 -1.074495 6 8 0 0.000000 -1.258425 0.825419 7 8 0 0.000000 1.258425 0.825419 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1067951 4.9772655 4.8069399 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4206991047 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.47D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000406 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.276669863 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000683680 -0.001184168 -0.000966869 2 8 0.000139077 0.000263366 0.000391025 3 1 -0.000233872 -0.000047823 -0.000091127 4 8 -0.000429103 0.000238974 0.000019134 5 1 0.000226483 0.000060621 0.000101577 6 8 0.000490823 0.000775449 0.000216728 7 8 -0.000877088 -0.000106419 0.000329532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184168 RMS 0.000497455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934531 RMS 0.000356231 Search for a local minimum. Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -8.31D-05 DEPred=-8.09D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.7649D+00 4.5234D-01 Trust test= 1.03D+00 RLast= 1.51D-01 DXMaxT set to 1.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34312 R2 0.03825 0.34312 R3 0.01222 0.01222 0.76809 R4 0.01222 0.01222 -0.04161 0.76809 R5 0.01881 0.01881 -0.00414 -0.00414 0.43231 R6 0.01881 0.01881 -0.00414 -0.00414 0.03354 A1 0.02228 0.02228 -0.01378 -0.01378 0.01067 A2 -0.00231 -0.00231 -0.00054 -0.00054 0.00354 A3 -0.00128 -0.00128 0.00890 0.00890 -0.01309 A4 -0.00128 -0.00128 0.00890 0.00890 -0.01309 A5 -0.00231 -0.00231 -0.00054 -0.00054 0.00354 A6 -0.00691 -0.00691 0.00155 0.00155 0.00368 A7 0.02082 0.02082 0.00648 0.00648 0.02796 A8 0.02082 0.02082 0.00648 0.00648 0.02796 D1 0.00082 0.00082 0.00391 0.00391 -0.00651 D2 -0.01121 -0.01121 -0.00176 -0.00176 0.00753 D3 0.00678 0.00678 0.00149 0.00149 -0.00171 D4 0.00082 0.00082 0.00391 0.00391 -0.00651 D5 0.00678 0.00678 0.00149 0.00149 -0.00171 D6 -0.01121 -0.01121 -0.00176 -0.00176 0.00753 R6 A1 A2 A3 A4 R6 0.43231 A1 0.01067 0.23632 A2 0.00354 0.00203 0.23611 A3 -0.01309 -0.01419 -0.00173 0.25799 A4 -0.01309 -0.01419 -0.00173 0.00799 0.25799 A5 0.00354 0.00203 -0.01389 -0.00173 -0.00173 A6 0.00368 0.02852 0.02540 0.00125 0.00125 A7 0.02796 0.01642 0.00571 -0.00580 -0.00580 A8 0.02796 0.01642 0.00571 -0.00580 -0.00580 D1 -0.00651 -0.00150 0.00198 0.00679 0.00679 D2 0.00753 -0.02599 0.00461 -0.02347 -0.02347 D3 -0.00171 0.01919 0.00184 0.01285 0.01285 D4 -0.00651 -0.00150 0.00198 0.00679 0.00679 D5 -0.00171 0.01919 0.00184 0.01285 0.01285 D6 0.00753 -0.02599 0.00461 -0.02347 -0.02347 A5 A6 A7 A8 D1 A5 0.23611 A6 0.02540 0.18550 A7 0.00571 -0.01790 0.17379 A8 0.00571 -0.01790 0.01379 0.17379 D1 0.00198 -0.01345 -0.00676 -0.00676 0.00860 D2 0.00461 0.05369 0.00650 0.00650 -0.00804 D3 0.00184 -0.04269 -0.00128 -0.00128 0.00443 D4 0.00198 -0.01345 -0.00676 -0.00676 0.00225 D5 0.00184 -0.04269 -0.00128 -0.00128 0.00443 D6 0.00461 0.05369 0.00650 0.00650 -0.00804 D2 D3 D4 D5 D6 D2 0.03704 D3 -0.02427 0.02324 D4 -0.00804 0.00443 0.00860 D5 -0.02427 0.01689 0.00443 0.02324 D6 0.03069 -0.02427 -0.00804 -0.02427 0.03704 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.00635 0.14847 0.15266 0.16000 Eigenvalues --- 0.16239 0.18987 0.23911 0.28459 0.30487 Eigenvalues --- 0.38148 0.39877 0.50250 0.73008 0.80970 RFO step: Lambda=-4.89781452D-06 EMin= 1.60178072D-03 Quartic linear search produced a step of 0.27047. Iteration 1 RMS(Cart)= 0.01340740 RMS(Int)= 0.00018403 Iteration 2 RMS(Cart)= 0.00015381 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000246 ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99735 0.00030 0.00024 0.00127 0.00152 2.99887 R2 2.99735 0.00030 0.00024 0.00127 0.00152 2.99887 R3 2.69538 -0.00093 -0.00070 -0.00096 -0.00167 2.69371 R4 2.69538 -0.00093 -0.00070 -0.00096 -0.00167 2.69371 R5 1.82860 -0.00023 0.00034 -0.00092 -0.00058 1.82802 R6 1.82860 -0.00023 0.00034 -0.00092 -0.00058 1.82802 A1 1.77872 -0.00058 -0.00255 0.00170 -0.00086 1.77786 A2 1.85188 0.00022 -0.00073 -0.00033 -0.00106 1.85082 A3 1.89192 -0.00002 0.00068 0.00009 0.00076 1.89268 A4 1.89192 -0.00002 0.00068 0.00009 0.00076 1.89268 A5 1.85188 0.00022 -0.00073 -0.00033 -0.00106 1.85082 A6 2.16137 0.00004 0.00179 -0.00069 0.00111 2.16247 A7 1.90199 -0.00001 0.00104 -0.00039 0.00065 1.90265 A8 1.90199 -0.00001 0.00104 -0.00039 0.00065 1.90265 D1 -1.52692 0.00000 0.01692 0.01072 0.02765 -1.49927 D2 2.77758 0.00018 0.01748 0.01006 0.02754 2.80512 D3 0.42176 -0.00003 0.01523 0.01113 0.02636 0.44812 D4 -1.52692 0.00000 0.01692 0.01072 0.02765 -1.49927 D5 0.42176 -0.00003 0.01523 0.01113 0.02636 0.44812 D6 2.77758 0.00018 0.01748 0.01006 0.02754 2.80512 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.037030 0.001800 NO RMS Displacement 0.013440 0.001200 NO Predicted change in Energy=-5.986971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.072264 -0.125165 -0.102197 2 8 0 -0.081185 -0.088637 1.476878 3 1 0 0.670190 0.388628 1.855579 4 8 0 -0.590909 1.252738 -0.526393 5 1 0 -1.545896 1.128139 -0.617143 6 8 0 -0.764555 -1.186638 -0.554879 7 8 0 1.456382 -0.011641 -0.423511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.586934 0.000000 3 H 2.110541 0.967347 0.000000 4 O 1.586934 2.464184 2.830344 0.000000 5 H 2.110541 2.830344 3.401804 0.967347 0.000000 6 O 1.425452 2.408452 3.217183 2.445715 2.443882 7 O 1.425452 2.445715 2.443882 2.408452 3.217183 6 7 6 O 0.000000 7 O 2.516036 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.155534 2 8 0 -1.231567 -0.035945 -0.844620 3 1 0 -1.461587 0.869960 -1.093992 4 8 0 1.231567 0.035945 -0.844620 5 1 0 1.461587 -0.869960 -1.093992 6 8 0 0.000000 -1.258018 0.825835 7 8 0 0.000000 1.258018 0.825835 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0998437 4.9802742 4.8121714 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4442813453 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.45D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000142 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -700.276674070 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004087 -0.000007079 -0.000005780 2 8 -0.000204551 0.000083686 -0.000058683 3 1 0.000078851 -0.000005851 0.000012541 4 8 0.000115715 0.000070184 0.000184317 5 1 -0.000055101 -0.000035285 -0.000046128 6 8 0.000052603 -0.000058321 -0.000020777 7 8 0.000008398 -0.000047334 -0.000065491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204551 RMS 0.000078890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317932 RMS 0.000094869 Search for a local minimum. Step number 9 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.21D-06 DEPred=-5.99D-06 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 2.7649D+00 2.0018D-01 Trust test= 7.03D-01 RLast= 6.67D-02 DXMaxT set to 1.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34344 R2 0.03857 0.34344 R3 0.01280 0.01280 0.75844 R4 0.01280 0.01280 -0.05125 0.75844 R5 0.01784 0.01784 -0.00167 -0.00167 0.43350 R6 0.01784 0.01784 -0.00167 -0.00167 0.03473 A1 0.02762 0.02762 -0.03938 -0.03938 0.00899 A2 -0.00372 -0.00372 0.00662 0.00662 0.00381 A3 -0.00295 -0.00295 0.01420 0.01420 -0.01159 A4 -0.00295 -0.00295 0.01420 0.01420 -0.01159 A5 -0.00372 -0.00372 0.00662 0.00662 0.00381 A6 -0.00517 -0.00517 -0.00279 -0.00279 0.00179 A7 0.02177 0.02177 0.00357 0.00357 0.02710 A8 0.02177 0.02177 0.00357 0.00357 0.02710 D1 -0.00049 -0.00049 0.00883 0.00883 -0.00564 D2 -0.01031 -0.01031 -0.00249 -0.00249 0.00600 D3 0.00801 0.00801 -0.00397 -0.00397 -0.00228 D4 -0.00049 -0.00049 0.00883 0.00883 -0.00564 D5 0.00801 0.00801 -0.00397 -0.00397 -0.00228 D6 -0.01031 -0.01031 -0.00249 -0.00249 0.00600 R6 A1 A2 A3 A4 R6 0.43350 A1 0.00899 0.20522 A2 0.00381 0.01174 0.23312 A3 -0.01159 -0.01266 -0.00254 0.25925 A4 -0.01159 -0.01266 -0.00254 0.00925 0.25925 A5 0.00381 0.01174 -0.01688 -0.00254 -0.00254 A6 0.00179 0.02987 0.02546 -0.00051 -0.00051 A7 0.02710 0.01566 0.00615 -0.00647 -0.00647 A8 0.02710 0.01566 0.00615 -0.00647 -0.00647 D1 -0.00564 0.00222 0.00065 0.00718 0.00718 D2 0.00600 -0.02069 0.00339 -0.02535 -0.02535 D3 -0.00228 0.01354 0.00366 0.01284 0.01284 D4 -0.00564 0.00222 0.00065 0.00718 0.00718 D5 -0.00228 0.01354 0.00366 0.01284 0.01284 D6 0.00600 -0.02069 0.00339 -0.02535 -0.02535 A5 A6 A7 A8 D1 A5 0.23312 A6 0.02546 0.18748 A7 0.00615 -0.01701 0.17413 A8 0.00615 -0.01701 0.01413 0.17413 D1 0.00065 -0.01428 -0.00696 -0.00696 0.00838 D2 0.00339 0.05546 0.00747 0.00747 -0.00934 D3 0.00366 -0.04204 -0.00125 -0.00125 0.00497 D4 0.00065 -0.01428 -0.00696 -0.00696 0.00203 D5 0.00366 -0.04204 -0.00125 -0.00125 0.00497 D6 0.00339 0.05546 0.00747 0.00747 -0.00934 D2 D3 D4 D5 D6 D2 0.03809 D3 -0.02293 0.02227 D4 -0.00934 0.00497 0.00838 D5 -0.02293 0.01592 0.00497 0.02227 D6 0.03174 -0.02293 -0.00934 -0.02293 0.03809 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00635 0.14861 0.15269 0.16000 Eigenvalues --- 0.16226 0.18214 0.19941 0.29415 0.30487 Eigenvalues --- 0.38381 0.39877 0.50221 0.71743 0.80970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.34071306D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76625 0.23375 Iteration 1 RMS(Cart)= 0.00446941 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 2.64D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99887 -0.00004 -0.00035 0.00029 -0.00006 2.99881 R2 2.99887 -0.00004 -0.00035 0.00029 -0.00006 2.99881 R3 2.69371 0.00002 0.00039 -0.00042 -0.00003 2.69369 R4 2.69371 0.00002 0.00039 -0.00042 -0.00003 2.69369 R5 1.82802 0.00008 0.00013 0.00001 0.00015 1.82817 R6 1.82802 0.00008 0.00013 0.00001 0.00015 1.82817 A1 1.77786 -0.00032 0.00020 -0.00226 -0.00206 1.77580 A2 1.85082 0.00005 0.00025 0.00089 0.00114 1.85195 A3 1.89268 0.00013 -0.00018 0.00021 0.00003 1.89271 A4 1.89268 0.00013 -0.00018 0.00021 0.00003 1.89271 A5 1.85082 0.00005 0.00025 0.00089 0.00114 1.85195 A6 2.16247 -0.00010 -0.00026 -0.00041 -0.00067 2.16180 A7 1.90265 -0.00006 -0.00015 -0.00026 -0.00041 1.90224 A8 1.90265 -0.00006 -0.00015 -0.00026 -0.00041 1.90224 D1 -1.49927 0.00000 -0.00646 -0.00440 -0.01086 -1.51013 D2 2.80512 -0.00003 -0.00644 -0.00403 -0.01047 2.79466 D3 0.44812 -0.00004 -0.00616 -0.00433 -0.01049 0.43763 D4 -1.49927 0.00000 -0.00646 -0.00440 -0.01086 -1.51013 D5 0.44812 -0.00004 -0.00616 -0.00433 -0.01049 0.43763 D6 2.80512 -0.00003 -0.00644 -0.00403 -0.01047 2.79466 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.011728 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-1.177979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.071609 -0.124030 -0.101270 2 8 0 -0.081801 -0.085658 1.477730 3 1 0 0.674658 0.383859 1.856197 4 8 0 -0.592620 1.253790 -0.523955 5 1 0 -1.546413 1.126064 -0.623350 6 8 0 -0.764844 -1.185656 -0.554229 7 8 0 1.455701 -0.010943 -0.422791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.586900 0.000000 3 H 2.110284 0.967426 0.000000 4 O 1.586900 2.462072 2.833354 0.000000 5 H 2.110284 2.833354 3.410598 0.967426 0.000000 6 O 1.425438 2.409440 3.216473 2.445705 2.441245 7 O 1.425438 2.445705 2.441245 2.409440 3.216473 6 7 6 O 0.000000 7 O 2.515560 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.155541 2 8 0 -1.230538 -0.034996 -0.845858 3 1 0 -1.465622 0.871777 -1.087541 4 8 0 1.230538 0.034996 -0.845858 5 1 0 1.465622 -0.871777 -1.087541 6 8 0 0.000000 -1.257780 0.826259 7 8 0 0.000000 1.257780 0.826259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1007920 4.9768630 4.8154796 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4509446083 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.46D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000148 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RM062X) = -700.276674718 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000107226 0.000185720 0.000151640 2 8 0.000013654 -0.000125143 0.000021459 3 1 -0.000024398 -0.000014473 -0.000010798 4 8 0.000053033 0.000009638 -0.000115768 5 1 0.000029711 0.000005270 0.000003283 6 8 -0.000042540 -0.000068955 -0.000020352 7 8 0.000077766 0.000007943 -0.000029464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185720 RMS 0.000074769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270785 RMS 0.000075117 Search for a local minimum. Step number 10 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.48D-07 DEPred=-1.18D-06 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 2.7649D+00 7.8378D-02 Trust test= 5.50D-01 RLast= 2.61D-02 DXMaxT set to 1.64D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34324 R2 0.03837 0.34324 R3 0.01305 0.01305 0.76533 R4 0.01305 0.01305 -0.04436 0.76533 R5 0.01794 0.01794 -0.00312 -0.00312 0.43367 R6 0.01794 0.01794 -0.00312 -0.00312 0.03490 A1 0.02730 0.02730 -0.01659 -0.01659 0.00486 A2 -0.00396 -0.00396 -0.00174 -0.00174 0.00612 A3 -0.00304 -0.00304 0.01413 0.01413 -0.01188 A4 -0.00304 -0.00304 0.01413 0.01413 -0.01188 A5 -0.00396 -0.00396 -0.00174 -0.00174 0.00612 A6 -0.00443 -0.00443 -0.00289 -0.00289 0.00095 A7 0.02225 0.02225 0.00049 0.00049 0.02747 A8 0.02225 0.02225 0.00049 0.00049 0.02747 D1 -0.00190 -0.00190 0.01113 0.01113 -0.00428 D2 -0.00946 -0.00946 -0.00833 -0.00833 0.00637 D3 0.00855 0.00855 0.00036 0.00036 -0.00412 D4 -0.00190 -0.00190 0.01113 0.01113 -0.00428 D5 0.00855 0.00855 0.00036 0.00036 -0.00412 D6 -0.00946 -0.00946 -0.00833 -0.00833 0.00637 R6 A1 A2 A3 A4 R6 0.43367 A1 0.00486 0.27501 A2 0.00612 -0.01484 0.24121 A3 -0.01188 -0.01446 -0.00004 0.25729 A4 -0.01188 -0.01446 -0.00004 0.00729 0.25729 A5 0.00612 -0.01484 -0.00879 -0.00004 -0.00004 A6 0.00095 0.03371 0.02457 -0.00049 -0.00049 A7 0.02747 0.00926 0.00725 -0.00452 -0.00452 A8 0.02747 0.00926 0.00725 -0.00452 -0.00452 D1 -0.00428 0.00276 -0.00032 0.00707 0.00707 D2 0.00637 -0.03397 0.00776 -0.02368 -0.02368 D3 -0.00412 0.02897 -0.00085 0.01125 0.01125 D4 -0.00428 0.00276 -0.00032 0.00707 0.00707 D5 -0.00412 0.02897 -0.00085 0.01125 0.01125 D6 0.00637 -0.03397 0.00776 -0.02368 -0.02368 A5 A6 A7 A8 D1 A5 0.24121 A6 0.02457 0.18653 A7 0.00725 -0.01795 0.17304 A8 0.00725 -0.01795 0.01304 0.17304 D1 -0.00032 -0.01273 -0.00668 -0.00668 0.00808 D2 0.00776 0.05376 0.00726 0.00726 -0.00875 D3 -0.00085 -0.04169 -0.00166 -0.00166 0.00484 D4 -0.00032 -0.01273 -0.00668 -0.00668 0.00174 D5 -0.00085 -0.04169 -0.00166 -0.00166 0.00484 D6 0.00776 0.05376 0.00726 0.00726 -0.00875 D2 D3 D4 D5 D6 D2 0.03922 D3 -0.02522 0.02524 D4 -0.00875 0.00484 0.00808 D5 -0.02522 0.01890 0.00484 0.02524 D6 0.03287 -0.02522 -0.00875 -0.02522 0.03922 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00635 0.14882 0.15200 0.16000 Eigenvalues --- 0.16203 0.19102 0.28188 0.28760 0.30487 Eigenvalues --- 0.39276 0.39877 0.50188 0.72699 0.80970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.02511600D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60372 0.31099 0.08529 Iteration 1 RMS(Cart)= 0.00075022 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.82D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99881 0.00000 -0.00010 0.00005 -0.00005 2.99875 R2 2.99881 0.00000 -0.00010 0.00005 -0.00005 2.99875 R3 2.69369 0.00008 0.00015 -0.00004 0.00011 2.69380 R4 2.69369 0.00008 0.00015 -0.00004 0.00011 2.69380 R5 1.82817 -0.00002 -0.00001 0.00002 0.00001 1.82818 R6 1.82817 -0.00002 -0.00001 0.00002 0.00001 1.82818 A1 1.77580 0.00027 0.00089 0.00004 0.00092 1.77673 A2 1.85195 -0.00009 -0.00036 -0.00008 -0.00044 1.85151 A3 1.89271 -0.00001 -0.00008 0.00012 0.00005 1.89276 A4 1.89271 -0.00001 -0.00008 0.00012 0.00005 1.89276 A5 1.85195 -0.00009 -0.00036 -0.00008 -0.00044 1.85151 A6 2.16180 0.00000 0.00017 -0.00009 0.00008 2.16188 A7 1.90224 -0.00002 0.00011 -0.00019 -0.00008 1.90216 A8 1.90224 -0.00002 0.00011 -0.00019 -0.00008 1.90216 D1 -1.51013 0.00002 0.00194 0.00013 0.00207 -1.50805 D2 2.79466 -0.00005 0.00180 0.00001 0.00181 2.79646 D3 0.43763 0.00004 0.00191 0.00010 0.00201 0.43964 D4 -1.51013 0.00002 0.00194 0.00013 0.00207 -1.50805 D5 0.43763 0.00004 0.00191 0.00010 0.00201 0.43964 D6 2.79466 -0.00005 0.00180 0.00001 0.00181 2.79646 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001634 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-2.116978D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4254 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.4254 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9674 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,4) 101.746 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 106.1091 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 108.4445 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.4445 -DE/DX = 0.0 ! ! A5 A(4,1,7) 106.1091 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 123.862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9902 -DE/DX = 0.0 ! ! A8 A(1,4,5) 108.9902 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -86.5239 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 160.1221 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 25.0744 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -86.5239 -DE/DX = 0.0 ! ! D5 D(6,1,4,5) 25.0744 -DE/DX = 0.0 ! ! D6 D(7,1,4,5) 160.1221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.071609 -0.124030 -0.101270 2 8 0 -0.081801 -0.085658 1.477730 3 1 0 0.674658 0.383859 1.856197 4 8 0 -0.592620 1.253790 -0.523955 5 1 0 -1.546413 1.126064 -0.623350 6 8 0 -0.764844 -1.185656 -0.554229 7 8 0 1.455701 -0.010943 -0.422791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.586900 0.000000 3 H 2.110284 0.967426 0.000000 4 O 1.586900 2.462072 2.833354 0.000000 5 H 2.110284 2.833354 3.410598 0.967426 0.000000 6 O 1.425438 2.409440 3.216473 2.445705 2.441245 7 O 1.425438 2.445705 2.441245 2.409440 3.216473 6 7 6 O 0.000000 7 O 2.515560 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.155541 2 8 0 -1.230538 -0.034996 -0.845858 3 1 0 -1.465622 0.871777 -1.087541 4 8 0 1.230538 0.034996 -0.845858 5 1 0 1.465622 -0.871777 -1.087541 6 8 0 0.000000 -1.257780 0.826259 7 8 0 0.000000 1.257780 0.826259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1007920 4.9768630 4.8154796 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.21601 -19.71000 -19.70999 -19.64996 -19.64995 Alpha occ. eigenvalues -- -8.51651 -6.43913 -6.43829 -6.43632 -1.34019 Alpha occ. eigenvalues -- -1.21743 -1.19056 -1.17297 -0.79638 -0.71896 Alpha occ. eigenvalues -- -0.63040 -0.61611 -0.58461 -0.53490 -0.51877 Alpha occ. eigenvalues -- -0.47943 -0.46714 -0.43123 -0.42958 -0.41439 Alpha virt. eigenvalues -- 0.02783 0.05966 0.13573 0.14303 0.14771 Alpha virt. eigenvalues -- 0.18311 0.28632 0.29259 0.31770 0.34585 Alpha virt. eigenvalues -- 0.37095 0.42050 0.48022 0.50770 0.52701 Alpha virt. eigenvalues -- 0.53588 0.56601 0.58233 0.59951 0.61423 Alpha virt. eigenvalues -- 0.63563 0.64096 0.69283 0.72965 0.74271 Alpha virt. eigenvalues -- 0.75729 0.76760 0.79145 0.88399 0.92492 Alpha virt. eigenvalues -- 0.98416 0.98422 1.00594 1.15577 1.21301 Alpha virt. eigenvalues -- 1.25498 1.32616 1.35685 1.41187 1.41420 Alpha virt. eigenvalues -- 1.43080 1.43408 1.49280 1.51372 1.51871 Alpha virt. eigenvalues -- 1.55088 1.58075 1.61331 1.64522 1.66219 Alpha virt. eigenvalues -- 1.71914 1.75636 1.81971 1.83411 1.87115 Alpha virt. eigenvalues -- 1.89302 1.97003 1.98356 2.13001 2.18283 Alpha virt. eigenvalues -- 2.23140 2.26587 2.28911 2.29495 2.34752 Alpha virt. eigenvalues -- 2.37113 2.41597 2.44703 2.44784 2.49672 Alpha virt. eigenvalues -- 2.57388 2.61544 2.66211 2.67595 2.69288 Alpha virt. eigenvalues -- 2.72697 3.20388 3.22391 3.24030 3.28382 Alpha virt. eigenvalues -- 3.43286 3.48066 3.61992 3.71214 3.72061 Alpha virt. eigenvalues -- 3.73372 3.74180 3.79163 3.82900 3.91263 Alpha virt. eigenvalues -- 3.96980 4.01331 4.03261 4.07045 4.10827 Alpha virt. eigenvalues -- 4.15000 4.15465 4.41688 4.46165 4.55844 Alpha virt. eigenvalues -- 4.56475 4.84346 4.95694 5.00659 5.10127 Alpha virt. eigenvalues -- 5.10258 5.13026 5.13116 5.13895 5.14105 Alpha virt. eigenvalues -- 5.16239 5.18861 5.19460 5.26458 5.27385 Alpha virt. eigenvalues -- 5.30520 5.34288 5.36308 5.39340 5.40329 Alpha virt. eigenvalues -- 5.51314 5.61839 5.66599 5.70322 5.72554 Alpha virt. eigenvalues -- 5.80530 6.19390 6.25580 6.25900 6.29468 Alpha virt. eigenvalues -- 6.29868 6.30940 6.37483 6.44248 6.46461 Alpha virt. eigenvalues -- 6.48404 6.51463 6.54196 6.56469 6.58439 Alpha virt. eigenvalues -- 6.62259 6.62731 6.72904 6.76949 6.77810 Alpha virt. eigenvalues -- 6.83224 6.86521 6.91365 6.93942 6.95924 Alpha virt. eigenvalues -- 7.14757 7.18608 7.28997 9.53145 9.97590 Alpha virt. eigenvalues -- 10.97537 11.63406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.825164 0.363017 -0.008333 0.363017 -0.008333 0.738964 2 O 0.363017 7.816933 0.300163 -0.047184 0.001987 -0.048198 3 H -0.008333 0.300163 0.423373 0.001987 -0.000407 0.002861 4 O 0.363017 -0.047184 0.001987 7.816933 0.300163 -0.050310 5 H -0.008333 0.001987 -0.000407 0.300163 0.423373 0.003710 6 O 0.738964 -0.048198 0.002861 -0.050310 0.003710 7.827374 7 O 0.738964 -0.050310 0.003710 -0.048198 0.002861 -0.040394 7 1 S 0.738964 2 O -0.050310 3 H 0.003710 4 O -0.048198 5 H 0.002861 6 O -0.040394 7 O 7.827374 Mulliken charges: 1 1 S 0.987539 2 O -0.336408 3 H 0.276646 4 O -0.336408 5 H 0.276646 6 O -0.434007 7 O -0.434007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.987539 2 O -0.059763 4 O -0.059763 6 O -0.434007 7 O -0.434007 Electronic spatial extent (au): = 364.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2111 Tot= 3.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5282 YY= -36.6706 ZZ= -34.7446 XY= -5.5006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7862 YY= -2.3561 ZZ= -0.4301 XY= -5.5006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6556 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5905 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.6817 XYZ= 6.5508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.2683 YYYY= -144.3561 ZZZZ= -129.0210 XXXY= -11.4254 XXXZ= 0.0000 YYYX= -3.0092 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.8759 XXZZ= -38.1095 YYZZ= -43.8893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.7638 N-N= 2.894509446083D+02 E-N=-2.236763097528D+03 KE= 6.978234698237D+02 Symmetry A KE= 4.706059865322D+02 Symmetry B KE= 2.272174832915D+02 B after Tr= -0.077682 0.134550 0.109860 Rot= 0.999533 0.012474 -0.021606 -0.017641 Ang= 3.50 deg. Final structure in terms of initial Z-matrix: S O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 O,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.58689954 B2=0.96742635 B3=1.58689954 B4=0.96742635 B5=1.4254381 B6=1.4254381 A1=108.99022236 A2=101.74600925 A3=108.99022236 A4=106.10910708 A5=108.44452367 D1=-86.52388818 D2=-86.52388818 D3=160.12208061 D4=25.07437069 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\H2O4S1\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. Sulfuric Acid (H 2O4S)\\0,1\S,0.0716089503,-0.1240303402,-0.1012703487\O,-0.0818008816, -0.0856577642,1.4777303258\H,0.6746584184,0.3838591437,1.8561969016\O, -0.5926203019,1.2537895196,-0.5239547415\H,-1.5464130698,1.1260642042, -0.6233496507\O,-0.7648437841,-1.185656167,-0.5542286391\O,1.455700649 2,-0.0109430242,-0.4227905093\\Version=EM64L-G09RevD.01\State=1-A\HF=- 700.2766747\RMSD=8.780e-09\RMSF=7.477e-05\Dipole=-0.5157536,0.8933115, 0.7293858\Quadrupole=0.3737136,-1.9858984,1.6121848,-2.3581177,3.37847 78,0.3731095\PG=C02 [C2(S1),X(H2O4)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 19 minutes 0.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 22:32:04 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" ------------------------ 5. Sulfuric Acid (H2O4S) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.0716089503,-0.1240303402,-0.1012703487 O,0,-0.0818008816,-0.0856577642,1.4777303259 H,0,0.6746584184,0.3838591436,1.8561969016 O,0,-0.5926203018,1.2537895196,-0.5239547415 H,0,-1.5464130698,1.1260642042,-0.6233496506 O,0,-0.7648437841,-1.185656167,-0.554228639 O,0,1.4557006492,-0.0109430242,-0.4227905093 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5869 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4254 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4254 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9674 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9674 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 101.746 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 106.1091 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.4445 calculate D2E/DX2 analytically ! ! A4 A(4,1,6) 108.4445 calculate D2E/DX2 analytically ! ! A5 A(4,1,7) 106.1091 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 123.862 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.9902 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 108.9902 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -86.5239 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 160.1221 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 25.0744 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -86.5239 calculate D2E/DX2 analytically ! ! D5 D(6,1,4,5) 25.0744 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,5) 160.1221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.071609 -0.124030 -0.101270 2 8 0 -0.081801 -0.085658 1.477730 3 1 0 0.674658 0.383859 1.856197 4 8 0 -0.592620 1.253790 -0.523955 5 1 0 -1.546413 1.126064 -0.623350 6 8 0 -0.764844 -1.185656 -0.554229 7 8 0 1.455701 -0.010943 -0.422791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.586900 0.000000 3 H 2.110284 0.967426 0.000000 4 O 1.586900 2.462072 2.833354 0.000000 5 H 2.110284 2.833354 3.410598 0.967426 0.000000 6 O 1.425438 2.409440 3.216473 2.445705 2.441245 7 O 1.425438 2.445705 2.441245 2.409440 3.216473 6 7 6 O 0.000000 7 O 2.515560 0.000000 Stoichiometry H2O4S Framework group C2[C2(S),X(H2O4)] Deg. of freedom 8 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.155541 2 8 0 -1.230538 -0.034996 -0.845858 3 1 0 -1.465622 0.871777 -1.087541 4 8 0 1.230538 0.034996 -0.845858 5 1 0 1.465622 -0.871777 -1.087541 6 8 0 0.000000 -1.257780 0.826259 7 8 0 0.000000 1.257780 0.826259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1007920 4.9768630 4.8154796 Standard basis: CC-pVTZ (5D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 103 symmetry adapted cartesian basis functions of B symmetry. There are 92 symmetry adapted basis functions of A symmetry. There are 90 symmetry adapted basis functions of B symmetry. 182 basis functions, 336 primitive gaussians, 209 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4509446083 Hartrees. NAtoms= 7 NActive= 7 NUniq= 4 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 1.46D-03 NBF= 92 90 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 92 90 Initial guess from the checkpoint file: "/scratch/webmo-5066/567431/Gau-20111.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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. SCF Done: E(RM062X) = -700.276674718 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 182 NBasis= 182 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 182 NOA= 25 NOB= 25 NVA= 157 NVB= 157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.62D-14 6.67D-09 XBig12= 1.48D+01 1.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.62D-14 6.67D-09 XBig12= 3.09D+00 4.60D-01. 15 vectors produced by pass 2 Test12= 2.62D-14 6.67D-09 XBig12= 9.81D-02 8.85D-02. 15 vectors produced by pass 3 Test12= 2.62D-14 6.67D-09 XBig12= 7.18D-03 2.00D-02. 15 vectors produced by pass 4 Test12= 2.62D-14 6.67D-09 XBig12= 8.99D-05 2.89D-03. 15 vectors produced by pass 5 Test12= 2.62D-14 6.67D-09 XBig12= 8.94D-07 2.56D-04. 15 vectors produced by pass 6 Test12= 2.62D-14 6.67D-09 XBig12= 8.63D-09 2.05D-05. 9 vectors produced by pass 7 Test12= 2.62D-14 6.67D-09 XBig12= 7.16D-11 1.63D-06. 3 vectors produced by pass 8 Test12= 2.62D-14 6.67D-09 XBig12= 4.39D-13 9.41D-08. 1 vectors produced by pass 9 Test12= 2.62D-14 6.67D-09 XBig12= 3.00D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 118 with 15 vectors. Isotropic polarizability for W= 0.000000 30.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -90.21601 -19.71000 -19.70999 -19.64996 -19.64995 Alpha occ. eigenvalues -- -8.51651 -6.43913 -6.43829 -6.43632 -1.34019 Alpha occ. eigenvalues -- -1.21743 -1.19056 -1.17297 -0.79638 -0.71896 Alpha occ. eigenvalues -- -0.63040 -0.61611 -0.58461 -0.53490 -0.51877 Alpha occ. eigenvalues -- -0.47943 -0.46714 -0.43123 -0.42958 -0.41439 Alpha virt. eigenvalues -- 0.02783 0.05966 0.13573 0.14303 0.14771 Alpha virt. eigenvalues -- 0.18311 0.28632 0.29259 0.31770 0.34585 Alpha virt. eigenvalues -- 0.37095 0.42050 0.48022 0.50770 0.52701 Alpha virt. eigenvalues -- 0.53588 0.56601 0.58233 0.59951 0.61423 Alpha virt. eigenvalues -- 0.63563 0.64096 0.69283 0.72965 0.74271 Alpha virt. eigenvalues -- 0.75729 0.76760 0.79145 0.88399 0.92492 Alpha virt. eigenvalues -- 0.98416 0.98422 1.00594 1.15577 1.21301 Alpha virt. eigenvalues -- 1.25498 1.32616 1.35685 1.41187 1.41420 Alpha virt. eigenvalues -- 1.43080 1.43408 1.49280 1.51372 1.51871 Alpha virt. eigenvalues -- 1.55088 1.58075 1.61331 1.64522 1.66219 Alpha virt. eigenvalues -- 1.71914 1.75636 1.81971 1.83411 1.87115 Alpha virt. eigenvalues -- 1.89302 1.97003 1.98356 2.13001 2.18283 Alpha virt. eigenvalues -- 2.23140 2.26587 2.28911 2.29495 2.34752 Alpha virt. eigenvalues -- 2.37113 2.41597 2.44703 2.44784 2.49672 Alpha virt. eigenvalues -- 2.57388 2.61544 2.66212 2.67595 2.69288 Alpha virt. eigenvalues -- 2.72697 3.20388 3.22391 3.24030 3.28382 Alpha virt. eigenvalues -- 3.43286 3.48066 3.61992 3.71214 3.72061 Alpha virt. eigenvalues -- 3.73372 3.74180 3.79163 3.82900 3.91263 Alpha virt. eigenvalues -- 3.96980 4.01331 4.03261 4.07045 4.10827 Alpha virt. eigenvalues -- 4.15000 4.15465 4.41688 4.46165 4.55844 Alpha virt. eigenvalues -- 4.56475 4.84346 4.95694 5.00659 5.10127 Alpha virt. eigenvalues -- 5.10258 5.13026 5.13116 5.13895 5.14105 Alpha virt. eigenvalues -- 5.16239 5.18861 5.19460 5.26458 5.27385 Alpha virt. eigenvalues -- 5.30520 5.34288 5.36308 5.39340 5.40329 Alpha virt. eigenvalues -- 5.51314 5.61839 5.66599 5.70322 5.72554 Alpha virt. eigenvalues -- 5.80530 6.19390 6.25580 6.25900 6.29468 Alpha virt. eigenvalues -- 6.29868 6.30940 6.37483 6.44248 6.46461 Alpha virt. eigenvalues -- 6.48404 6.51463 6.54196 6.56469 6.58439 Alpha virt. eigenvalues -- 6.62259 6.62731 6.72904 6.76949 6.77810 Alpha virt. eigenvalues -- 6.83224 6.86521 6.91365 6.93942 6.95924 Alpha virt. eigenvalues -- 7.14757 7.18608 7.28998 9.53145 9.97590 Alpha virt. eigenvalues -- 10.97537 11.63407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 12.825166 0.363017 -0.008333 0.363017 -0.008333 0.738964 2 O 0.363017 7.816932 0.300163 -0.047184 0.001987 -0.048198 3 H -0.008333 0.300163 0.423373 0.001987 -0.000407 0.002861 4 O 0.363017 -0.047184 0.001987 7.816932 0.300163 -0.050310 5 H -0.008333 0.001987 -0.000407 0.300163 0.423373 0.003710 6 O 0.738964 -0.048198 0.002861 -0.050310 0.003710 7.827374 7 O 0.738964 -0.050310 0.003710 -0.048198 0.002861 -0.040394 7 1 S 0.738964 2 O -0.050310 3 H 0.003710 4 O -0.048198 5 H 0.002861 6 O -0.040394 7 O 7.827374 Mulliken charges: 1 1 S 0.987537 2 O -0.336408 3 H 0.276646 4 O -0.336408 5 H 0.276646 6 O -0.434006 7 O -0.434006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.987537 2 O -0.059762 4 O -0.059762 6 O -0.434006 7 O -0.434006 APT charges: 1 1 S 2.453813 2 O -0.791155 3 H 0.337256 4 O -0.791155 5 H 0.337256 6 O -0.773007 7 O -0.773007 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.453813 2 O -0.453900 4 O -0.453900 6 O -0.773007 7 O -0.773007 Electronic spatial extent (au): = 364.0028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.2111 Tot= 3.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5282 YY= -36.6706 ZZ= -34.7446 XY= -5.5006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7862 YY= -2.3561 ZZ= -0.4301 XY= -5.5006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6556 XYY= 0.0000 XXY= 0.0000 XXZ= -4.5905 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.6817 XYZ= 6.5508 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -131.2683 YYYY= -144.3561 ZZZZ= -129.0210 XXXY= -11.4253 XXXZ= 0.0000 YYYX= -3.0092 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.8759 XXZZ= -38.1095 YYZZ= -43.8893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.7638 N-N= 2.894509446083D+02 E-N=-2.236763087076D+03 KE= 6.978234622001D+02 Symmetry A KE= 4.706059829380D+02 Symmetry B KE= 2.272174792620D+02 Exact polarizability: 29.124 -1.739 32.946 0.000 0.000 28.979 Approx polarizability: 33.778 -1.118 43.860 0.000 0.000 35.059 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.0194 -8.1841 -0.0050 -0.0048 -0.0042 17.4561 Low frequencies --- 258.0963 334.9978 375.6460 Diagonal vibrational polarizability: 35.0757216 5.2921851 59.7858513 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 258.0477 334.9529 375.6458 Red. masses -- 1.2862 1.1221 13.1932 Frc consts -- 0.0505 0.0742 1.0969 IR Inten -- 108.4780 63.9044 0.9288 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.05 2 8 -0.01 0.07 0.00 0.03 0.01 -0.04 -0.32 -0.14 0.37 3 1 -0.39 0.12 0.57 -0.41 0.05 0.57 -0.23 -0.20 0.02 4 8 0.01 -0.07 0.00 0.03 0.01 0.04 0.32 0.14 0.37 5 1 0.39 -0.12 0.57 -0.41 0.05 -0.57 0.23 0.20 0.02 6 8 0.06 -0.01 -0.02 -0.01 0.00 0.03 -0.15 -0.15 -0.32 7 8 -0.06 0.01 -0.02 -0.01 0.00 -0.03 0.15 0.15 -0.32 4 5 6 A B A Frequencies -- 439.5885 500.2564 550.3266 Red. masses -- 3.1394 4.7062 14.5921 Frc consts -- 0.3574 0.6939 2.6038 IR Inten -- 15.0883 43.1609 55.7466 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 0.17 0.00 0.00 0.00 0.30 2 8 -0.05 0.16 0.06 0.02 -0.20 -0.01 0.39 -0.02 -0.04 3 1 0.51 0.19 -0.36 -0.50 -0.36 -0.08 0.15 -0.01 0.27 4 8 0.05 -0.16 0.06 0.02 -0.20 0.01 -0.39 0.02 -0.04 5 1 -0.51 -0.19 -0.36 -0.50 -0.36 0.08 -0.15 0.01 0.27 6 8 0.19 -0.04 -0.05 0.00 0.06 -0.22 -0.03 -0.36 -0.28 7 8 -0.19 0.04 -0.05 0.00 0.06 0.22 0.03 0.36 -0.28 7 8 9 B A B Frequencies -- 560.9969 869.9262 926.5044 Red. masses -- 14.3505 14.8435 18.6947 Frc consts -- 2.6610 6.6184 9.4550 IR Inten -- 42.3687 102.1850 345.0975 Atom AN X Y Z X Y Z X Y Z 1 16 0.28 0.00 0.00 0.00 0.00 -0.29 0.53 0.00 0.00 2 8 0.16 -0.01 0.37 0.42 0.01 0.36 -0.45 0.00 -0.31 3 1 0.20 -0.04 0.24 0.23 -0.12 0.12 -0.06 0.12 -0.20 4 8 0.16 -0.01 -0.37 -0.42 -0.01 0.36 -0.45 0.00 0.31 5 1 0.20 -0.04 -0.24 -0.23 0.12 0.12 -0.06 0.12 0.20 6 8 -0.45 0.01 -0.01 0.00 0.26 -0.09 -0.08 0.00 0.01 7 8 -0.45 0.01 0.01 0.00 -0.26 -0.09 -0.08 0.00 -0.01 10 11 12 A B A Frequencies -- 1160.7432 1177.6176 1242.6054 Red. masses -- 1.1152 1.2858 18.3689 Frc consts -- 0.8852 1.0506 16.7109 IR Inten -- 74.0746 94.5325 200.5966 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.40 2 8 0.02 0.05 0.01 -0.02 -0.06 -0.01 -0.06 0.01 -0.07 3 1 -0.52 -0.22 -0.41 0.53 0.21 0.41 -0.08 0.01 0.03 4 8 -0.02 -0.05 0.01 -0.02 -0.06 0.01 0.06 -0.01 -0.07 5 1 0.52 0.22 -0.41 0.53 0.21 -0.41 0.08 -0.01 0.03 6 8 0.01 -0.01 0.00 0.00 0.05 -0.04 0.00 0.54 -0.33 7 8 -0.01 0.01 0.00 0.00 0.05 0.04 0.00 -0.54 -0.33 13 14 15 B B A Frequencies -- 1484.5533 3826.5535 3831.2546 Red. masses -- 9.6282 1.0654 1.0658 Frc consts -- 12.5023 9.1913 9.2170 IR Inten -- 296.7141 271.4879 56.7953 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 -0.05 -0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 3 1 0.39 0.16 0.33 -0.18 0.66 -0.18 -0.18 0.66 -0.18 4 8 -0.01 -0.05 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.01 5 1 0.39 0.16 -0.33 -0.18 0.66 0.18 0.18 -0.66 -0.18 6 8 0.00 -0.33 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.33 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Molecular mass: 97.96738 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 353.81588 362.62625 374.77912 X 0.78715 0.61676 0.00000 Y -0.61676 0.78715 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24480 0.23885 0.23111 Rotational constants (GHZ): 5.10079 4.97686 4.81548 Zero-point vibrational energy 104909.9 (Joules/Mol) 25.07408 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 371.27 481.92 540.47 632.47 719.76 (Kelvin) 791.80 807.15 1251.63 1333.03 1670.05 1694.33 1787.83 2135.94 5505.55 5512.31 Zero-point correction= 0.039958 (Hartree/Particle) Thermal correction to Energy= 0.045014 Thermal correction to Enthalpy= 0.045958 Thermal correction to Gibbs Free Energy= 0.012413 Sum of electronic and zero-point Energies= -700.236717 Sum of electronic and thermal Energies= -700.231661 Sum of electronic and thermal Enthalpies= -700.230717 Sum of electronic and thermal Free Energies= -700.264261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.246 17.443 70.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.657 Rotational 0.889 2.981 24.001 Vibrational 26.469 11.482 6.943 Vibration 1 0.667 1.749 1.675 Vibration 2 0.716 1.606 1.236 Vibration 3 0.746 1.522 1.057 Vibration 4 0.800 1.384 0.828 Vibration 5 0.856 1.249 0.657 Vibration 6 0.906 1.139 0.543 Vibration 7 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.195131D-05 -5.709673 -13.147009 Total V=0 0.467446D+13 12.669732 29.173135 Vib (Bot) 0.130445D-17 -17.884573 -41.180752 Vib (Bot) 1 0.753417D+00 -0.122964 -0.283136 Vib (Bot) 2 0.556121D+00 -0.254831 -0.586770 Vib (Bot) 3 0.482779D+00 -0.316251 -0.728195 Vib (Bot) 4 0.393385D+00 -0.405182 -0.932965 Vib (Bot) 5 0.328463D+00 -0.483514 -1.113331 Vib (Bot) 6 0.285073D+00 -0.545044 -1.255009 Vib (Bot) 7 0.276778D+00 -0.557869 -1.284540 Vib (V=0) 0.312487D+01 0.494832 1.139392 Vib (V=0) 1 0.140423D+01 0.147439 0.339491 Vib (V=0) 2 0.124784D+01 0.096160 0.221417 Vib (V=0) 3 0.119504D+01 0.077381 0.178177 Vib (V=0) 4 0.113620D+01 0.055455 0.127691 Vib (V=0) 5 0.109824D+01 0.040696 0.093706 Vib (V=0) 6 0.107556D+01 0.031634 0.072839 Vib (V=0) 7 0.107149D+01 0.029990 0.069054 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381134D+08 7.581077 17.456076 Rotational 0.392484D+05 4.593822 10.577667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000107398 0.000186019 0.000151883 2 8 0.000013688 -0.000125177 0.000021487 3 1 -0.000024425 -0.000014513 -0.000010847 4 8 0.000053017 0.000009641 -0.000115822 5 1 0.000029776 0.000005245 0.000003279 6 8 -0.000042640 -0.000069158 -0.000020421 7 8 0.000077982 0.000007944 -0.000029560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186019 RMS 0.000074874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270960 RMS 0.000075188 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35479 R2 0.01973 0.35479 R3 0.01481 0.01818 0.73398 R4 0.01818 0.01481 0.00322 0.73398 R5 0.00554 -0.00297 -0.00432 -0.00559 0.52699 R6 -0.00297 0.00554 -0.00559 -0.00432 0.00053 A1 0.02799 0.02799 -0.01562 -0.01562 -0.00330 A2 0.02122 -0.01902 0.01450 -0.01249 0.00291 A3 0.00733 -0.01852 -0.01211 0.02228 -0.00826 A4 -0.01852 0.00733 0.02228 -0.01211 0.00211 A5 -0.01902 0.02122 -0.01249 0.01450 0.00292 A6 -0.01071 -0.01071 -0.00016 -0.00016 0.00237 A7 0.04637 0.00185 0.00652 0.00498 0.02409 A8 0.00185 0.04637 0.00498 0.00652 0.00009 D1 0.00178 -0.00734 0.01697 -0.01233 0.00064 D2 0.00336 -0.02003 -0.00628 0.01168 -0.00137 D3 -0.00443 0.02203 -0.00812 0.00484 -0.00051 D4 -0.00734 0.00178 -0.01233 0.01697 -0.00398 D5 0.02203 -0.00443 0.00484 -0.00812 -0.00145 D6 -0.02003 0.00336 0.01168 -0.00628 0.00540 R6 A1 A2 A3 A4 R6 0.52699 A1 -0.00330 0.25344 A2 0.00292 -0.05089 0.15036 A3 0.00211 -0.04361 -0.01462 0.15217 A4 -0.00826 -0.04361 -0.05261 -0.01974 0.15217 A5 0.00291 -0.05089 -0.01655 -0.05261 -0.01462 A6 0.00237 -0.00404 -0.02480 -0.02623 -0.02623 A7 0.00009 0.00333 0.02087 -0.02024 0.00019 A8 0.02409 0.00333 -0.00462 0.00019 -0.02024 D1 -0.00398 -0.00192 0.01003 -0.00902 0.05618 D2 0.00540 -0.03863 0.03559 0.03542 -0.07488 D3 -0.00145 0.03772 -0.03603 -0.03266 0.01366 D4 0.00064 -0.00192 -0.05476 0.05618 -0.00902 D5 -0.00051 0.03772 0.07137 0.01366 -0.03266 D6 -0.00137 -0.03863 -0.01230 -0.07488 0.03542 A5 A6 A7 A8 D1 A5 0.15036 A6 -0.02480 0.09013 A7 -0.00462 0.00087 0.15750 A8 0.02087 0.00087 -0.00052 0.15750 D1 -0.05476 -0.00032 0.00591 -0.01556 0.04387 D2 -0.01230 0.03884 -0.00298 0.00695 -0.02058 D3 0.07137 -0.03903 -0.00495 0.00920 -0.02111 D4 0.01003 -0.00032 -0.01556 0.00591 -0.02169 D5 -0.03603 -0.03903 0.00920 -0.00495 0.00860 D6 0.03559 0.03884 0.00695 -0.00298 0.00823 D2 D3 D4 D5 D6 D2 0.06479 D3 -0.03871 0.06331 D4 0.00823 0.00860 0.04387 D5 0.00416 -0.00999 -0.02111 0.06331 D6 -0.01074 0.00416 -0.02058 -0.03871 0.06479 ITU= 0 Eigenvalues --- 0.00296 0.00372 0.12998 0.13863 0.18357 Eigenvalues --- 0.22699 0.24040 0.28076 0.29111 0.39543 Eigenvalues --- 0.40733 0.52937 0.52960 0.73726 0.74199 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074108 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.11D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99881 0.00000 0.00000 -0.00005 -0.00005 2.99876 R2 2.99881 0.00000 0.00000 -0.00005 -0.00005 2.99876 R3 2.69369 0.00008 0.00000 0.00012 0.00012 2.69381 R4 2.69369 0.00008 0.00000 0.00012 0.00012 2.69381 R5 1.82817 -0.00002 0.00000 -0.00001 -0.00001 1.82817 R6 1.82817 -0.00002 0.00000 -0.00001 -0.00001 1.82817 A1 1.77580 0.00027 0.00000 0.00092 0.00092 1.77672 A2 1.85195 -0.00009 0.00000 -0.00043 -0.00043 1.85152 A3 1.89271 -0.00001 0.00000 0.00006 0.00006 1.89278 A4 1.89271 -0.00001 0.00000 0.00006 0.00006 1.89278 A5 1.85195 -0.00009 0.00000 -0.00043 -0.00043 1.85152 A6 2.16180 0.00000 0.00000 0.00003 0.00003 2.16183 A7 1.90224 -0.00002 0.00000 -0.00009 -0.00009 1.90215 A8 1.90224 -0.00002 0.00000 -0.00009 -0.00009 1.90215 D1 -1.51013 0.00002 0.00000 0.00205 0.00205 -1.50808 D2 2.79466 -0.00005 0.00000 0.00175 0.00175 2.79641 D3 0.43763 0.00004 0.00000 0.00200 0.00200 0.43963 D4 -1.51013 0.00002 0.00000 0.00205 0.00205 -1.50808 D5 0.43763 0.00004 0.00000 0.00200 0.00200 0.43963 D6 2.79466 -0.00005 0.00000 0.00175 0.00175 2.79641 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-2.097105D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4254 -DE/DX = 0.0001 ! ! R4 R(1,7) 1.4254 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9674 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,4) 101.746 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 106.1091 -DE/DX = -0.0001 ! ! A3 A(2,1,7) 108.4445 -DE/DX = 0.0 ! ! A4 A(4,1,6) 108.4445 -DE/DX = 0.0 ! ! A5 A(4,1,7) 106.1091 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 123.862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9902 -DE/DX = 0.0 ! ! A8 A(1,4,5) 108.9902 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -86.5239 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 160.1221 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 25.0744 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -86.5239 -DE/DX = 0.0 ! ! D5 D(6,1,4,5) 25.0744 -DE/DX = 0.0 ! ! D6 D(7,1,4,5) 160.1221 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\CC-pVTZ\H2O4S1\ZDANOVSKAIA\25-May-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ F req\\5. 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 22:34:33 2016.