Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83287/Gau-5702.inp" -scrdir="/home/scan-user-1/run/83287/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5703. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5763363.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ultraf ine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- S8 Tight Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.96365 -2.21944 -0.49492 S 0.88788 -2.25112 0.49503 S 2.21958 -0.96374 -0.4948 S 2.25127 0.88798 0.49486 S 0.96367 2.2194 -0.49502 S -0.8879 2.25115 0.49489 S -2.21957 0.96369 -0.4949 S -2.25129 -0.88793 0.49485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0998 estimate D2E/DX2 ! ! R2 R(1,8) 2.1001 estimate D2E/DX2 ! ! R3 R(2,3) 2.1001 estimate D2E/DX2 ! ! R4 R(3,4) 2.0998 estimate D2E/DX2 ! ! R5 R(4,5) 2.1001 estimate D2E/DX2 ! ! R6 R(5,6) 2.0998 estimate D2E/DX2 ! ! R7 R(6,7) 2.1001 estimate D2E/DX2 ! ! R8 R(7,8) 2.0998 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.148 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.1279 estimate D2E/DX2 ! ! A3 A(2,3,4) 109.1479 estimate D2E/DX2 ! ! A4 A(3,4,5) 109.1274 estimate D2E/DX2 ! ! A5 A(4,5,6) 109.1481 estimate D2E/DX2 ! ! A6 A(5,6,7) 109.1276 estimate D2E/DX2 ! ! A7 A(6,7,8) 109.1482 estimate D2E/DX2 ! ! A8 A(1,8,7) 109.1273 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -97.3887 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 97.3852 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 97.3848 estimate D2E/DX2 ! ! D4 D(2,3,4,5) -97.3726 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 97.3855 estimate D2E/DX2 ! ! D6 D(4,5,6,7) -97.3885 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 97.3848 estimate D2E/DX2 ! ! D8 D(6,7,8,1) -97.3729 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963646 -2.219440 -0.494915 2 16 0 0.887882 -2.251120 0.495033 3 16 0 2.219580 -0.963735 -0.494795 4 16 0 2.251272 0.887976 0.494858 5 16 0 0.963673 2.219402 -0.495016 6 16 0 -0.887901 2.251152 0.494885 7 16 0 -2.219566 0.963694 -0.494903 8 16 0 -2.251294 -0.887929 0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099799 0.000000 3 S 3.421947 2.100128 0.000000 4 S 4.579452 3.422390 2.099822 0.000000 5 S 4.839202 4.579466 3.421939 2.100109 0.000000 6 S 4.579480 4.839820 4.579454 3.422376 2.099819 7 S 3.421941 4.579436 4.839525 4.579711 3.421960 8 S 2.100143 3.422385 4.579723 4.840138 4.579450 6 7 8 6 S 0.000000 7 S 2.100133 0.000000 8 S 3.422378 2.099794 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.962245 2.220048 0.494915 2 16 0 0.889303 2.250559 -0.495033 3 16 0 2.220188 0.962333 0.494795 4 16 0 2.250711 -0.889397 -0.494858 5 16 0 0.962272 -2.220010 0.495016 6 16 0 -0.889322 -2.250591 -0.494885 7 16 0 -2.220174 -0.962292 0.494903 8 16 0 -2.250733 0.889350 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227902 0.6227351 0.3374308 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3867270694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.55050638 A.U. after 13 cycles NFock= 13 Conv=0.32D-09 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.94616 -88.94616 -88.94615 -88.94615 -88.94615 Alpha occ. eigenvalues -- -88.94614 -88.94614 -88.94613 -8.00803 -8.00802 Alpha occ. eigenvalues -- -8.00801 -8.00801 -8.00797 -8.00797 -8.00797 Alpha occ. eigenvalues -- -8.00794 -5.97310 -5.97309 -5.97309 -5.97303 Alpha occ. eigenvalues -- -5.97302 -5.97297 -5.97297 -5.97296 -5.96935 Alpha occ. eigenvalues -- -5.96935 -5.96934 -5.96931 -5.96930 -5.96926 Alpha occ. eigenvalues -- -5.96926 -5.96925 -5.96192 -5.96191 -5.96191 Alpha occ. eigenvalues -- -5.96191 -5.96190 -5.96190 -5.96190 -5.96189 Alpha occ. eigenvalues -- -0.88093 -0.85068 -0.85068 -0.77015 -0.77005 Alpha occ. eigenvalues -- -0.65963 -0.65962 -0.58420 -0.48067 -0.45303 Alpha occ. eigenvalues -- -0.45303 -0.41822 -0.39204 -0.39200 -0.38580 Alpha occ. eigenvalues -- -0.38579 -0.35086 -0.29765 -0.29764 -0.29066 Alpha occ. eigenvalues -- -0.29061 -0.28104 -0.28103 -0.27458 Alpha virt. eigenvalues -- -0.10511 -0.10510 -0.09396 -0.05403 -0.05394 Alpha virt. eigenvalues -- -0.05032 -0.04723 -0.04723 0.19394 0.23332 Alpha virt. eigenvalues -- 0.25268 0.25457 0.25457 0.26529 0.26541 Alpha virt. eigenvalues -- 0.27858 0.27859 0.28944 0.30991 0.32372 Alpha virt. eigenvalues -- 0.32375 0.32488 0.32488 0.34772 0.34774 Alpha virt. eigenvalues -- 0.36633 0.38432 0.38433 0.39514 0.39515 Alpha virt. eigenvalues -- 0.40254 0.43891 0.43897 0.44142 0.44143 Alpha virt. eigenvalues -- 0.46174 0.46705 0.46706 0.50890 0.50894 Alpha virt. eigenvalues -- 0.60734 0.60735 0.61042 0.62377 0.62377 Alpha virt. eigenvalues -- 0.64293 0.65923 0.65930 0.69304 0.71097 Alpha virt. eigenvalues -- 0.71102 0.71802 0.71802 0.71966 0.72295 Alpha virt. eigenvalues -- 0.72295 0.75570 0.76581 0.76750 0.76751 Alpha virt. eigenvalues -- 0.78192 0.78193 0.79003 0.79011 0.87548 Alpha virt. eigenvalues -- 0.88686 0.90532 0.90532 0.91343 0.91343 Alpha virt. eigenvalues -- 0.92912 0.92917 1.07206 1.13742 1.13743 Alpha virt. eigenvalues -- 1.16896 1.16896 1.16917 1.16934 1.20278 Alpha virt. eigenvalues -- 3.69866 3.74740 3.74741 3.86102 3.86123 Alpha virt. eigenvalues -- 3.88448 3.89804 3.89804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.971570 0.064670 -0.052016 -0.000613 0.004442 -0.000621 2 S 0.064670 15.971424 0.064611 -0.051968 -0.000620 0.004436 3 S -0.052016 0.064611 15.971572 0.064670 -0.052017 -0.000613 4 S -0.000613 -0.051968 0.064670 15.971426 0.064613 -0.051969 5 S 0.004442 -0.000620 -0.052017 0.064613 15.971563 0.064668 6 S -0.000621 0.004436 -0.000613 -0.051969 0.064668 15.971439 7 S -0.052017 -0.000613 0.004439 -0.000619 -0.052013 0.064610 8 S 0.064609 -0.051967 -0.000619 0.004434 -0.000613 -0.051970 7 8 1 S -0.052017 0.064609 2 S -0.000613 -0.051967 3 S 0.004439 -0.000619 4 S -0.000619 0.004434 5 S -0.052013 -0.000613 6 S 0.064610 -0.051970 7 S 15.971560 0.064673 8 S 0.064673 15.971429 Mulliken charges: 1 1 S -0.000026 2 S 0.000027 3 S -0.000028 4 S 0.000026 5 S -0.000022 6 S 0.000020 7 S -0.000022 8 S 0.000025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000026 2 S 0.000027 3 S -0.000028 4 S 0.000026 5 S -0.000022 6 S 0.000020 7 S -0.000022 8 S 0.000025 Electronic spatial extent (au): = 3022.4508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5763 YY= -104.5770 ZZ= -105.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2994 YY= 0.2986 ZZ= -0.5981 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0001 ZZZ= 0.0024 XYY= 0.0002 XXY= -0.0002 XXZ= -0.0052 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0052 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1974.8675 YYYY= -1974.7078 ZZZZ= -295.9641 XXXY= -0.0128 XXXZ= 0.0103 YYYX= 0.0123 YYYZ= 0.0241 ZZZX= 0.0088 ZZZY= 0.0213 XXYY= -658.2599 XXZZ= -365.1499 YYZZ= -365.1202 XXYZ= 0.0080 YYXZ= 0.0034 ZZXY= -0.0001 N-N= 1.181386727069D+03 E-N=-9.930782006298D+03 KE= 3.175867801910D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000048150 -0.000024204 -0.000001060 2 16 0.000030534 0.000015360 0.000002175 3 16 0.000022127 -0.000042446 -0.000000240 4 16 -0.000016757 0.000023620 0.000001614 5 16 0.000042762 0.000027506 -0.000002201 6 16 -0.000028434 -0.000016128 0.000000518 7 16 -0.000022024 0.000046589 -0.000001881 8 16 0.000019942 -0.000030298 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048150 RMS 0.000024871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050263 RMS 0.000028540 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06202 0.06203 0.10038 Eigenvalues --- 0.13619 0.13621 0.24871 0.25000 0.25000 Eigenvalues --- 0.25000 0.25243 0.25244 0.25254 0.25266 Eigenvalues --- 0.25272 0.25272 0.25278 RFO step: Lambda=-1.14345169D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00123605 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96805 0.00004 0.00000 0.00016 0.00016 3.96821 R2 3.96870 0.00000 0.00000 -0.00001 -0.00001 3.96869 R3 3.96867 0.00000 0.00000 0.00000 0.00000 3.96867 R4 3.96809 0.00004 0.00000 0.00015 0.00015 3.96824 R5 3.96863 0.00000 0.00000 0.00001 0.00001 3.96864 R6 3.96808 0.00004 0.00000 0.00015 0.00015 3.96823 R7 3.96868 0.00000 0.00000 0.00000 0.00000 3.96867 R8 3.96803 0.00004 0.00000 0.00017 0.00017 3.96820 A1 1.90499 -0.00003 0.00000 -0.00005 -0.00005 1.90494 A2 1.90464 0.00004 0.00000 0.00024 0.00024 1.90488 A3 1.90499 -0.00002 0.00000 -0.00003 -0.00003 1.90496 A4 1.90463 0.00005 0.00000 0.00026 0.00026 1.90489 A5 1.90499 -0.00003 0.00000 -0.00005 -0.00005 1.90494 A6 1.90464 0.00004 0.00000 0.00024 0.00024 1.90488 A7 1.90500 -0.00002 0.00000 -0.00004 -0.00004 1.90496 A8 1.90463 0.00005 0.00000 0.00026 0.00026 1.90489 D1 -1.69975 0.00001 0.00000 0.00171 0.00171 -1.69804 D2 1.69969 -0.00002 0.00000 -0.00016 -0.00016 1.69953 D3 1.69969 -0.00002 0.00000 -0.00012 -0.00012 1.69957 D4 -1.69947 0.00001 0.00000 -0.00147 -0.00147 -1.70095 D5 1.69970 -0.00002 0.00000 -0.00016 -0.00016 1.69954 D6 -1.69975 0.00001 0.00000 0.00171 0.00171 -1.69804 D7 1.69969 -0.00002 0.00000 -0.00012 -0.00012 1.69957 D8 -1.69948 0.00001 0.00000 -0.00147 -0.00147 -1.70095 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.002053 0.000060 NO RMS Displacement 0.001236 0.000040 NO Predicted change in Energy=-5.722913D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.964135 -2.220523 -0.494210 2 16 0 0.888236 -2.251964 0.494349 3 16 0 2.218960 -0.963504 -0.495390 4 16 0 2.250432 0.887676 0.495435 5 16 0 0.964158 2.220488 -0.494312 6 16 0 -0.888253 2.251994 0.494199 7 16 0 -2.218948 0.963467 -0.495499 8 16 0 -2.250450 -0.887634 0.495430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099884 0.000000 3 S 3.422308 2.100129 0.000000 4 S 4.579709 3.422414 2.099902 0.000000 5 S 4.841580 4.581053 3.422329 2.100116 0.000000 6 S 4.581062 4.841648 4.579682 3.422383 2.099898 7 S 3.422332 4.579671 4.838207 4.578542 3.422319 8 S 2.100140 3.422389 4.578549 4.838353 4.579707 6 7 8 6 S 0.000000 7 S 2.100132 0.000000 8 S 3.422404 2.099882 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.242544 -0.911742 0.494210 2 16 0 -2.230492 0.940856 -0.494349 3 16 0 -0.911148 2.240967 0.495390 4 16 0 0.940260 2.228973 -0.495434 5 16 0 2.242510 0.911766 0.494312 6 16 0 2.230522 -0.940873 -0.494199 7 16 0 0.911112 -2.240954 0.495499 8 16 0 -0.940218 -2.228993 -0.495429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6229900 0.6224255 0.3373923 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3403058836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715138 0.000000 0.000000 -0.698984 Ang= -88.69 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050643 A.U. after 9 cycles NFock= 9 Conv=0.74D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015874 0.000022330 -0.000003565 2 16 0.000013453 0.000025499 0.000004367 3 16 0.000010972 -0.000034055 -0.000006406 4 16 0.000007775 0.000029899 0.000007274 5 16 0.000012028 -0.000020028 -0.000004308 6 16 -0.000012003 -0.000025918 0.000003206 7 16 -0.000010675 0.000036875 -0.000007523 8 16 -0.000005676 -0.000034603 0.000006957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036875 RMS 0.000018417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041283 RMS 0.000022440 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.65D-08 DEPred=-5.72D-08 R= 8.12D-01 Trust test= 8.12D-01 RLast= 3.26D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.01559 0.06195 0.06206 0.06783 Eigenvalues --- 0.13612 0.13630 0.15154 0.24918 0.25000 Eigenvalues --- 0.25211 0.25243 0.25244 0.25254 0.25271 Eigenvalues --- 0.25272 0.25274 0.27073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.70560746D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.33323 0.66677 Iteration 1 RMS(Cart)= 0.00180601 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96821 0.00002 -0.00011 0.00047 0.00036 3.96856 R2 3.96869 -0.00001 0.00000 -0.00003 -0.00003 3.96866 R3 3.96867 -0.00001 0.00000 -0.00001 -0.00001 3.96865 R4 3.96824 0.00001 -0.00010 0.00043 0.00033 3.96857 R5 3.96864 -0.00001 -0.00001 0.00003 0.00002 3.96866 R6 3.96823 0.00002 -0.00010 0.00043 0.00033 3.96857 R7 3.96867 -0.00001 0.00000 -0.00002 -0.00002 3.96866 R8 3.96820 0.00002 -0.00011 0.00047 0.00036 3.96856 A1 1.90494 0.00002 0.00003 -0.00012 -0.00008 1.90486 A2 1.90488 0.00003 -0.00016 0.00068 0.00052 1.90540 A3 1.90496 -0.00003 0.00002 -0.00013 -0.00011 1.90485 A4 1.90489 -0.00002 -0.00017 0.00068 0.00050 1.90540 A5 1.90494 0.00002 0.00003 -0.00012 -0.00009 1.90486 A6 1.90488 0.00003 -0.00016 0.00069 0.00052 1.90540 A7 1.90496 -0.00003 0.00002 -0.00014 -0.00012 1.90484 A8 1.90489 -0.00002 -0.00018 0.00068 0.00051 1.90540 D1 -1.69804 -0.00004 -0.00114 -0.00091 -0.00205 -1.70010 D2 1.69953 0.00000 0.00011 -0.00036 -0.00025 1.69928 D3 1.69957 0.00000 0.00008 -0.00038 -0.00030 1.69927 D4 -1.70095 0.00003 0.00098 0.00154 0.00252 -1.69843 D5 1.69954 0.00000 0.00011 -0.00037 -0.00026 1.69928 D6 -1.69804 -0.00004 -0.00114 -0.00092 -0.00206 -1.70010 D7 1.69957 0.00000 0.00008 -0.00038 -0.00030 1.69927 D8 -1.70095 0.00003 0.00098 0.00154 0.00252 -1.69842 Item Value Threshold Converged? Maximum Force 0.000041 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.003209 0.000060 NO RMS Displacement 0.001806 0.000040 NO Predicted change in Energy=-1.923529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963884 -2.219776 -0.495032 2 16 0 0.887836 -2.250748 0.495162 3 16 0 2.220654 -0.964293 -0.494352 4 16 0 2.251643 0.888192 0.494411 5 16 0 0.963899 2.219747 -0.495136 6 16 0 -0.887848 2.250775 0.495008 7 16 0 -2.220646 0.964266 -0.494464 8 16 0 -2.251653 -0.888162 0.494404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100074 0.000000 3 S 3.423087 2.100122 0.000000 4 S 4.580183 3.422414 2.100074 0.000000 5 S 4.840011 4.579498 3.423090 2.100125 0.000000 6 S 4.579496 4.839087 4.580205 3.422431 2.100075 7 S 3.423094 4.580211 4.841951 4.580942 3.423092 8 S 2.100125 3.422431 4.580935 4.840982 4.580181 6 7 8 6 S 0.000000 7 S 2.100122 0.000000 8 S 3.422410 2.100074 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.904445 -2.244651 0.495032 2 16 0 -0.947443 -2.226313 -0.495162 3 16 0 -2.245540 -0.904830 0.494352 4 16 0 -2.227198 0.947823 -0.494411 5 16 0 -0.904460 2.244622 0.495136 6 16 0 0.947456 2.226339 -0.495008 7 16 0 2.245531 0.904803 0.494464 8 16 0 2.227209 -0.947794 -0.494404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227573 0.6224334 0.3373141 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.2452172495 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708219 0.000000 0.000000 -0.705992 Ang= -89.82 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050636 A.U. after 10 cycles NFock= 10 Conv=0.22D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011284 0.000050182 -0.000013308 2 16 0.000013384 -0.000011231 0.000013270 3 16 -0.000068019 0.000024368 -0.000011534 4 16 -0.000007457 0.000002411 0.000011410 5 16 -0.000011621 -0.000050160 -0.000013160 6 16 -0.000013393 0.000011553 0.000013218 7 16 0.000068672 -0.000024502 -0.000011472 8 16 0.000007150 -0.000002622 0.000011575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068672 RMS 0.000027234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090208 RMS 0.000043468 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 6.53D-08 DEPred=-1.92D-07 R=-3.40D-01 Trust test=-3.40D-01 RLast= 4.80D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00230 0.02400 0.06195 0.06201 0.10771 Eigenvalues --- 0.13618 0.13628 0.15257 0.25000 0.25204 Eigenvalues --- 0.25243 0.25243 0.25254 0.25270 0.25271 Eigenvalues --- 0.25273 0.26849 0.28290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.12680433D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.33725 0.23849 0.42426 Iteration 1 RMS(Cart)= 0.00075550 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96856 -0.00003 -0.00031 0.00007 -0.00023 3.96833 R2 3.96866 -0.00003 0.00002 -0.00006 -0.00004 3.96862 R3 3.96865 -0.00003 0.00001 -0.00005 -0.00005 3.96861 R4 3.96857 -0.00002 -0.00028 0.00006 -0.00022 3.96835 R5 3.96866 -0.00003 -0.00002 -0.00005 -0.00006 3.96860 R6 3.96857 -0.00003 -0.00028 0.00006 -0.00022 3.96835 R7 3.96866 -0.00003 0.00001 -0.00006 -0.00004 3.96861 R8 3.96856 -0.00002 -0.00031 0.00007 -0.00024 3.96833 A1 1.90486 0.00002 0.00008 -0.00004 0.00004 1.90490 A2 1.90540 -0.00009 -0.00044 -0.00002 -0.00046 1.90494 A3 1.90485 0.00004 0.00009 -0.00004 0.00005 1.90490 A4 1.90540 -0.00007 -0.00045 -0.00002 -0.00046 1.90494 A5 1.90486 0.00002 0.00008 -0.00004 0.00004 1.90490 A6 1.90540 -0.00009 -0.00045 -0.00002 -0.00047 1.90494 A7 1.90484 0.00004 0.00009 -0.00004 0.00005 1.90490 A8 1.90540 -0.00007 -0.00045 -0.00002 -0.00046 1.90494 D1 -1.70010 -0.00001 0.00063 -0.00004 0.00059 -1.69950 D2 1.69928 0.00003 0.00024 0.00003 0.00026 1.69954 D3 1.69927 0.00003 0.00025 0.00002 0.00027 1.69954 D4 -1.69843 -0.00005 -0.00104 -0.00004 -0.00109 -1.69951 D5 1.69928 0.00003 0.00024 0.00003 0.00027 1.69954 D6 -1.70010 -0.00001 0.00064 -0.00004 0.00060 -1.69950 D7 1.69927 0.00003 0.00025 0.00002 0.00027 1.69954 D8 -1.69842 -0.00005 -0.00105 -0.00004 -0.00109 -1.69951 Item Value Threshold Converged? Maximum Force 0.000090 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.001662 0.000060 NO RMS Displacement 0.000756 0.000040 NO Predicted change in Energy=-1.595772D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963858 -2.219794 -0.494804 2 16 0 0.887961 -2.251164 0.494930 3 16 0 2.219779 -0.963883 -0.494804 4 16 0 2.251162 0.887983 0.494863 5 16 0 0.963877 2.219762 -0.494907 6 16 0 -0.887975 2.251193 0.494779 7 16 0 -2.219767 0.963850 -0.494915 8 16 0 -2.251178 -0.887947 0.494857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099950 0.000000 3 S 3.422406 2.100097 0.000000 4 S 4.579746 3.422362 2.099959 0.000000 5 S 4.840022 4.579816 3.422409 2.100091 0.000000 6 S 4.579821 4.839956 4.579752 3.422357 2.099958 7 S 3.422410 4.579746 4.840013 4.579806 3.422412 8 S 2.100104 3.422361 4.579810 4.839937 4.579745 6 7 8 6 S 0.000000 7 S 2.100099 0.000000 8 S 3.422356 2.099949 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.058420 -1.272562 0.494804 2 16 0 -2.355325 0.555569 -0.494930 3 16 0 -1.272584 2.058402 0.494804 4 16 0 0.555591 2.355327 -0.494863 5 16 0 2.058385 1.272576 0.494907 6 16 0 2.355356 -0.555580 -0.494779 7 16 0 1.272550 -2.058395 0.494915 8 16 0 -0.555554 -2.355337 -0.494857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226998 0.6226973 0.3373875 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3316739644 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.764808 0.000000 0.000000 0.644258 Ang= 80.22 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050538 A.U. after 9 cycles NFock= 9 Conv=0.52D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012752 0.000014902 0.000001634 2 16 0.000014624 0.000001219 -0.000001200 3 16 -0.000014192 -0.000011067 0.000001801 4 16 -0.000000497 0.000012994 -0.000001338 5 16 0.000010640 -0.000013667 0.000001260 6 16 -0.000013818 -0.000001459 -0.000001863 7 16 0.000014374 0.000012616 0.000001205 8 16 0.000001624 -0.000015539 -0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015539 RMS 0.000009604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012828 RMS 0.000008121 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 9.85D-07 DEPred=-1.60D-07 R=-6.17D+00 Trust test=-6.17D+00 RLast= 2.11D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 Eigenvalues --- 0.00230 0.02459 0.06201 0.06201 0.11296 Eigenvalues --- 0.13621 0.13621 0.15649 0.22908 0.25000 Eigenvalues --- 0.25243 0.25243 0.25254 0.25270 0.25271 Eigenvalues --- 0.25273 0.25337 0.26966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.29894881D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94762 -0.02425 -0.00335 0.07999 Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96833 0.00001 -0.00003 0.00006 0.00003 3.96836 R2 3.96862 -0.00001 0.00000 -0.00006 -0.00005 3.96857 R3 3.96861 -0.00001 0.00000 -0.00005 -0.00005 3.96856 R4 3.96835 0.00001 -0.00003 0.00005 0.00002 3.96837 R5 3.96860 -0.00001 0.00000 -0.00004 -0.00004 3.96855 R6 3.96835 0.00001 -0.00003 0.00005 0.00002 3.96837 R7 3.96861 -0.00001 0.00000 -0.00005 -0.00005 3.96856 R8 3.96833 0.00001 -0.00003 0.00006 0.00003 3.96836 A1 1.90490 0.00001 0.00001 0.00003 0.00003 1.90493 A2 1.90494 -0.00001 -0.00003 -0.00001 -0.00004 1.90489 A3 1.90490 0.00001 0.00001 0.00003 0.00003 1.90493 A4 1.90494 -0.00001 -0.00004 -0.00001 -0.00004 1.90489 A5 1.90490 0.00001 0.00001 0.00003 0.00003 1.90493 A6 1.90494 -0.00001 -0.00004 -0.00001 -0.00004 1.90489 A7 1.90490 0.00001 0.00001 0.00003 0.00003 1.90493 A8 1.90494 -0.00001 -0.00004 -0.00001 -0.00004 1.90489 D1 -1.69950 0.00000 -0.00001 0.00001 0.00000 -1.69951 D2 1.69954 0.00000 0.00002 -0.00004 -0.00002 1.69952 D3 1.69954 0.00000 0.00002 0.00001 0.00002 1.69957 D4 -1.69951 0.00000 -0.00002 0.00000 -0.00002 -1.69953 D5 1.69954 0.00000 0.00002 -0.00004 -0.00002 1.69952 D6 -1.69950 0.00000 -0.00001 0.00001 0.00000 -1.69951 D7 1.69954 0.00000 0.00002 0.00001 0.00003 1.69956 D8 -1.69951 0.00000 -0.00002 0.00000 -0.00002 -1.69953 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000116 0.000060 NO RMS Displacement 0.000045 0.000040 NO Predicted change in Energy=-3.443560D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963860 -2.219763 -0.494793 2 16 0 0.887977 -2.251172 0.494939 3 16 0 2.219718 -0.963868 -0.494817 4 16 0 2.251189 0.888005 0.494858 5 16 0 0.963876 2.219732 -0.494897 6 16 0 -0.887991 2.251202 0.494787 7 16 0 -2.219706 0.963836 -0.494928 8 16 0 -2.251204 -0.887971 0.494852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099966 0.000000 3 S 3.422344 2.100072 0.000000 4 S 4.579757 3.422394 2.099972 0.000000 5 S 4.839967 4.579795 3.422346 2.100068 0.000000 6 S 4.579798 4.839983 4.579721 3.422391 2.099971 7 S 3.422347 4.579717 4.839889 4.579774 3.422348 8 S 2.100077 3.422393 4.579776 4.840004 4.579756 6 7 8 6 S 0.000000 7 S 2.100074 0.000000 8 S 3.422390 2.099965 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.398629 0.320862 0.494794 2 16 0 -1.469254 1.922907 -0.494939 3 16 0 0.320831 2.398595 0.494817 4 16 0 1.922940 1.469255 -0.494858 5 16 0 2.398611 -0.320832 0.494897 6 16 0 1.469272 -1.922934 -0.494787 7 16 0 -0.320852 -2.398568 0.494929 8 16 0 -1.922919 -1.469285 -0.494852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227081 0.6226984 0.3373904 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3358554273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.941633 0.000000 0.000000 0.336642 Ang= 39.34 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050796 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007669 0.000007578 -0.000002950 2 16 0.000011058 0.000002606 0.000003313 3 16 -0.000006310 -0.000006751 -0.000002908 4 16 -0.000002533 0.000009925 0.000003162 5 16 0.000006207 -0.000006717 -0.000003199 6 16 -0.000010494 -0.000002784 0.000002847 7 16 0.000006418 0.000007837 -0.000003320 8 16 0.000003323 -0.000011693 0.000003055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011693 RMS 0.000006339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007114 RMS 0.000004635 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.58D-06 DEPred=-3.44D-09 R= 7.50D+02 TightC=F SS= 1.41D+00 RLast= 1.66D-04 DXNew= 1.2613D-01 4.9733D-04 Trust test= 7.50D+02 RLast= 1.66D-04 DXMaxT set to 7.50D-02 ITU= 1 -1 -1 0 0 Eigenvalues --- 0.00237 0.02446 0.06201 0.06201 0.06826 Eigenvalues --- 0.11485 0.13621 0.13622 0.21977 0.25116 Eigenvalues --- 0.25243 0.25243 0.25255 0.25270 0.25271 Eigenvalues --- 0.25273 0.25454 0.26902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.01256150D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.91259 -0.17451 -0.28771 -0.20235 -0.24801 Iteration 1 RMS(Cart)= 0.00034908 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96836 0.00001 0.00006 0.00003 0.00009 3.96845 R2 3.96857 -0.00001 -0.00009 -0.00002 -0.00011 3.96846 R3 3.96856 -0.00001 -0.00008 -0.00002 -0.00010 3.96846 R4 3.96837 0.00001 0.00005 0.00003 0.00008 3.96845 R5 3.96855 -0.00001 -0.00008 -0.00001 -0.00009 3.96846 R6 3.96837 0.00001 0.00005 0.00003 0.00008 3.96845 R7 3.96856 -0.00001 -0.00009 -0.00002 -0.00010 3.96846 R8 3.96836 0.00001 0.00006 0.00003 0.00009 3.96845 A1 1.90493 0.00000 0.00001 0.00002 0.00003 1.90496 A2 1.90489 -0.00001 -0.00009 -0.00001 -0.00010 1.90479 A3 1.90493 0.00000 0.00001 0.00001 0.00002 1.90495 A4 1.90489 -0.00001 -0.00009 -0.00001 -0.00009 1.90480 A5 1.90493 0.00000 0.00001 0.00002 0.00003 1.90496 A6 1.90489 -0.00001 -0.00009 -0.00001 -0.00010 1.90480 A7 1.90493 0.00000 0.00001 0.00001 0.00002 1.90495 A8 1.90489 -0.00001 -0.00009 -0.00001 -0.00009 1.90480 D1 -1.69951 0.00000 -0.00007 0.00001 -0.00006 -1.69956 D2 1.69952 0.00000 0.00002 0.00046 0.00048 1.70000 D3 1.69957 0.00000 0.00006 -0.00047 -0.00041 1.69915 D4 -1.69953 0.00000 -0.00005 -0.00001 -0.00005 -1.69958 D5 1.69952 0.00000 0.00002 0.00046 0.00048 1.70000 D6 -1.69951 0.00000 -0.00007 0.00001 -0.00006 -1.69956 D7 1.69956 0.00000 0.00006 -0.00047 -0.00041 1.69915 D8 -1.69953 0.00000 -0.00005 0.00000 -0.00005 -1.69958 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000620 0.000060 NO RMS Displacement 0.000349 0.000040 NO Predicted change in Energy=-4.770017D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963750 -2.219435 -0.494993 2 16 0 0.888107 -2.251413 0.494782 3 16 0 2.219859 -0.963963 -0.494658 4 16 0 2.250960 0.887941 0.495058 5 16 0 0.963762 2.219407 -0.495098 6 16 0 -0.888119 2.251441 0.494629 7 16 0 -2.219847 0.963934 -0.494770 8 16 0 -2.250972 -0.887913 0.495052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100013 0.000000 3 S 3.422218 2.100019 0.000000 4 S 4.579339 3.422413 2.100012 0.000000 5 S 4.839279 4.579718 3.422225 2.100021 0.000000 6 S 4.579717 4.840524 4.580070 3.422419 2.100012 7 S 3.422225 4.580070 4.840224 4.579699 3.422218 8 S 2.100020 3.422419 4.579699 4.839530 4.579340 6 7 8 6 S 0.000000 7 S 2.100019 0.000000 8 S 3.422413 2.100013 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.954145 -2.223581 0.494994 2 16 0 -2.247540 -0.897863 -0.494782 3 16 0 -2.224027 0.954308 0.494658 4 16 0 -0.897674 2.247096 -0.495057 5 16 0 0.954116 2.223571 0.495098 6 16 0 2.247569 0.897874 -0.494629 7 16 0 2.223998 -0.954318 0.494770 8 16 0 0.897703 -2.247086 -0.495051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227983 0.6226340 0.3374003 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3461159856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.796561 0.000000 0.000000 -0.604558 Ang= -74.39 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050649 A.U. after 8 cycles NFock= 8 Conv=0.91D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005634 -0.000018711 0.000001554 2 16 -0.000005746 0.000011836 -0.000002474 3 16 0.000008160 -0.000003272 0.000002407 4 16 -0.000000839 -0.000003159 -0.000001579 5 16 0.000005808 0.000018591 0.000001603 6 16 0.000005677 -0.000011820 -0.000002422 7 16 -0.000008156 0.000003137 0.000002465 8 16 0.000000730 0.000003398 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018711 RMS 0.000007406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027332 RMS 0.000012232 Search for a local minimum. Step number 6 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.47D-06 DEPred=-4.77D-09 R=-3.09D+02 Trust test=-3.09D+02 RLast= 9.55D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 0 Eigenvalues --- 0.00618 0.02461 0.04798 0.06200 0.06203 Eigenvalues --- 0.13260 0.13618 0.13624 0.25088 0.25217 Eigenvalues --- 0.25243 0.25243 0.25259 0.25271 0.25271 Eigenvalues --- 0.25273 0.26906 0.29098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.07827 2.10163 -1.05100 -0.05482 -0.07408 Iteration 1 RMS(Cart)= 0.00037164 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96845 0.00000 -0.00005 0.00009 0.00004 3.96848 R2 3.96846 0.00000 0.00003 -0.00005 -0.00002 3.96844 R3 3.96846 0.00001 0.00003 -0.00005 -0.00002 3.96845 R4 3.96845 0.00000 -0.00005 0.00008 0.00003 3.96848 R5 3.96846 0.00000 0.00002 -0.00004 -0.00001 3.96845 R6 3.96845 0.00000 -0.00005 0.00008 0.00003 3.96848 R7 3.96846 0.00001 0.00003 -0.00005 -0.00002 3.96844 R8 3.96845 0.00000 -0.00005 0.00009 0.00004 3.96849 A1 1.90496 -0.00002 0.00001 -0.00004 -0.00002 1.90494 A2 1.90479 0.00003 0.00002 0.00000 0.00001 1.90481 A3 1.90495 -0.00001 0.00002 -0.00003 -0.00002 1.90494 A4 1.90480 0.00001 0.00001 0.00000 0.00001 1.90481 A5 1.90496 -0.00002 0.00001 -0.00004 -0.00002 1.90494 A6 1.90480 0.00003 0.00002 0.00000 0.00002 1.90481 A7 1.90495 -0.00001 0.00002 -0.00004 -0.00002 1.90494 A8 1.90480 0.00001 0.00001 0.00000 0.00001 1.90481 D1 -1.69956 0.00000 -0.00003 0.00001 -0.00002 -1.69958 D2 1.70000 -0.00001 -0.00045 -0.00003 -0.00048 1.69951 D3 1.69915 0.00001 0.00042 0.00006 0.00049 1.69964 D4 -1.69958 0.00000 0.00008 -0.00007 0.00000 -1.69958 D5 1.70000 -0.00001 -0.00045 -0.00003 -0.00048 1.69951 D6 -1.69956 0.00000 -0.00003 0.00001 -0.00002 -1.69958 D7 1.69915 0.00001 0.00042 0.00006 0.00049 1.69964 D8 -1.69958 0.00000 0.00008 -0.00007 0.00000 -1.69958 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000527 0.000060 NO RMS Displacement 0.000372 0.000040 NO Predicted change in Energy=-1.571594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963875 -2.219694 -0.494806 2 16 0 0.888004 -2.251134 0.494986 3 16 0 2.219623 -0.963866 -0.494851 4 16 0 2.251211 0.888050 0.494860 5 16 0 0.963886 2.219667 -0.494911 6 16 0 -0.888016 2.251162 0.494833 7 16 0 -2.219610 0.963839 -0.494964 8 16 0 -2.251223 -0.888024 0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100032 0.000000 3 S 3.422245 2.100011 0.000000 4 S 4.579770 3.422399 2.100029 0.000000 5 S 4.839854 4.579707 3.422244 2.100013 0.000000 6 S 4.579705 4.839930 4.579661 3.422400 2.100029 7 S 3.422244 4.579663 4.839714 4.579709 3.422243 8 S 2.100009 3.422399 4.579708 4.840077 4.579770 6 7 8 6 S 0.000000 7 S 2.100010 0.000000 8 S 3.422400 2.100032 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223821 -0.954316 0.494807 2 16 0 0.897679 -2.247294 -0.494986 3 16 0 -0.954270 -2.223765 0.494851 4 16 0 -2.247381 -0.897698 -0.494860 5 16 0 -2.223810 0.954289 0.494911 6 16 0 -0.897689 2.247322 -0.494832 7 16 0 0.954280 2.223737 0.494964 8 16 0 2.247372 0.897725 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227266 0.6227024 0.3373998 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3443334143 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707118 0.000000 0.000000 -0.707096 Ang= -90.00 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050650 A.U. after 8 cycles NFock= 8 Conv=0.63D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000644 -0.000011310 0.000003778 2 16 -0.000006432 0.000003552 -0.000003750 3 16 0.000012765 -0.000001440 0.000003561 4 16 -0.000005448 -0.000006165 -0.000003898 5 16 0.000001300 0.000010896 0.000003924 6 16 0.000006176 -0.000003473 -0.000003547 7 16 -0.000012778 0.000000939 0.000003762 8 16 0.000005062 0.000007000 -0.000003830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012778 RMS 0.000006250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018797 RMS 0.000009134 Search for a local minimum. Step number 7 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.05D-08 DEPred=-1.57D-08 R= 6.71D-01 Trust test= 6.71D-01 RLast= 9.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 0 0 Eigenvalues --- 0.02445 0.02465 0.06182 0.06201 0.06202 Eigenvalues --- 0.13621 0.13621 0.14272 0.25243 0.25243 Eigenvalues --- 0.25248 0.25270 0.25271 0.25273 0.25458 Eigenvalues --- 0.26880 0.26907 0.33627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.52821 0.06176 0.24840 0.09949 0.06215 Iteration 1 RMS(Cart)= 0.00007729 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96848 0.00000 -0.00004 0.00002 -0.00002 3.96846 R2 3.96844 0.00000 0.00006 -0.00003 0.00004 3.96848 R3 3.96845 0.00000 0.00006 -0.00003 0.00003 3.96848 R4 3.96848 0.00000 -0.00004 0.00002 -0.00002 3.96846 R5 3.96845 0.00000 0.00005 -0.00002 0.00003 3.96848 R6 3.96848 0.00000 -0.00004 0.00002 -0.00002 3.96846 R7 3.96844 0.00000 0.00006 -0.00003 0.00003 3.96848 R8 3.96849 0.00000 -0.00004 0.00002 -0.00002 3.96846 A1 1.90494 -0.00001 -0.00001 -0.00001 -0.00002 1.90491 A2 1.90481 0.00002 0.00007 0.00001 0.00008 1.90489 A3 1.90494 -0.00001 -0.00001 -0.00001 -0.00002 1.90491 A4 1.90481 0.00002 0.00007 0.00001 0.00008 1.90489 A5 1.90494 -0.00001 -0.00001 -0.00001 -0.00002 1.90491 A6 1.90481 0.00002 0.00007 0.00001 0.00008 1.90489 A7 1.90494 -0.00001 -0.00001 -0.00001 -0.00002 1.90491 A8 1.90481 0.00002 0.00007 0.00001 0.00008 1.90489 D1 -1.69958 0.00000 0.00000 0.00004 0.00004 -1.69954 D2 1.69951 0.00000 0.00002 0.00001 0.00003 1.69954 D3 1.69964 -0.00001 -0.00008 -0.00001 -0.00009 1.69955 D4 -1.69958 0.00000 0.00009 -0.00005 0.00004 -1.69954 D5 1.69951 0.00000 0.00002 0.00001 0.00003 1.69954 D6 -1.69958 0.00000 0.00000 0.00004 0.00004 -1.69954 D7 1.69964 -0.00001 -0.00008 -0.00001 -0.00009 1.69955 D8 -1.69958 0.00000 0.00009 -0.00005 0.00004 -1.69954 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000195 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-3.511085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963882 -2.219733 -0.494814 2 16 0 0.888003 -2.251155 0.494945 3 16 0 2.219726 -0.963903 -0.494810 4 16 0 2.251167 0.888025 0.494868 5 16 0 0.963894 2.219705 -0.494919 6 16 0 -0.888016 2.251184 0.494791 7 16 0 -2.219713 0.963874 -0.494922 8 16 0 -2.251179 -0.887997 0.494862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100021 0.000000 3 S 3.422348 2.100028 0.000000 4 S 4.579756 3.422377 2.100020 0.000000 5 S 4.839930 4.579757 3.422349 2.100029 0.000000 6 S 4.579757 4.839969 4.579754 3.422378 2.100020 7 S 3.422348 4.579754 4.839932 4.579761 3.422347 8 S 2.100028 3.422378 4.579760 4.839977 4.579756 6 7 8 6 S 0.000000 7 S 2.100028 0.000000 8 S 3.422378 2.100021 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.464335 -1.926657 0.494814 2 16 0 -0.326894 -2.397788 -0.494945 3 16 0 -1.926645 -1.464353 0.494810 4 16 0 -2.397805 0.326912 -0.494868 5 16 0 -1.464340 1.926626 0.494919 6 16 0 0.326899 2.397819 -0.494791 7 16 0 1.926639 1.464323 0.494922 8 16 0 2.397810 -0.326882 -0.494862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227044 0.6227035 0.3373916 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3359254977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966962 0.000000 0.000000 0.254920 Ang= 29.54 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050804 A.U. after 8 cycles NFock= 8 Conv=0.36D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001728 -0.000004315 -0.000000585 2 16 -0.000001258 0.000007284 0.000000569 3 16 0.000004308 -0.000001785 -0.000000621 4 16 -0.000007477 -0.000001072 0.000000537 5 16 0.000001924 0.000004192 -0.000000529 6 16 0.000001184 -0.000007281 0.000000623 7 16 -0.000004316 0.000001639 -0.000000553 8 16 0.000007364 0.000001339 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000003598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010832 RMS 0.000005752 Search for a local minimum. Step number 8 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.55D-06 DEPred=-3.51D-09 R= 4.40D+02 TightC=F SS= 1.41D+00 RLast= 2.43D-04 DXNew= 8.4090D-02 7.2849D-04 Trust test= 4.40D+02 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 -1 0 0 Eigenvalues --- 0.02221 0.02507 0.02847 0.06201 0.06201 Eigenvalues --- 0.10552 0.13621 0.13622 0.20886 0.25243 Eigenvalues --- 0.25243 0.25249 0.25271 0.25271 0.25273 Eigenvalues --- 0.26913 0.26959 0.28977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.28481 0.24452 -0.05628 0.29681 0.23015 Iteration 1 RMS(Cart)= 0.00006668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96846 0.00000 -0.00006 0.00016 0.00010 3.96857 R2 3.96848 0.00000 0.00005 -0.00014 -0.00009 3.96839 R3 3.96848 0.00000 0.00005 -0.00013 -0.00008 3.96840 R4 3.96846 0.00000 -0.00005 0.00014 0.00009 3.96855 R5 3.96848 0.00000 0.00004 -0.00012 -0.00007 3.96841 R6 3.96846 0.00000 -0.00005 0.00014 0.00009 3.96855 R7 3.96848 0.00000 0.00005 -0.00013 -0.00008 3.96839 R8 3.96846 0.00000 -0.00006 0.00016 0.00010 3.96857 A1 1.90491 -0.00001 0.00000 -0.00006 -0.00005 1.90486 A2 1.90489 0.00001 0.00000 0.00006 0.00006 1.90495 A3 1.90491 -0.00001 0.00000 -0.00006 -0.00005 1.90486 A4 1.90489 0.00001 0.00000 0.00006 0.00006 1.90495 A5 1.90491 -0.00001 0.00000 -0.00006 -0.00005 1.90486 A6 1.90489 0.00001 0.00000 0.00007 0.00006 1.90495 A7 1.90491 -0.00001 0.00000 -0.00006 -0.00006 1.90486 A8 1.90489 0.00001 0.00000 0.00007 0.00006 1.90495 D1 -1.69954 0.00000 0.00001 -0.00003 -0.00002 -1.69956 D2 1.69954 0.00000 -0.00004 0.00004 0.00001 1.69955 D3 1.69955 0.00000 0.00005 -0.00009 -0.00004 1.69951 D4 -1.69954 0.00000 0.00000 0.00000 0.00000 -1.69954 D5 1.69954 0.00000 -0.00004 0.00004 0.00000 1.69955 D6 -1.69954 0.00000 0.00001 -0.00003 -0.00002 -1.69956 D7 1.69955 0.00000 0.00005 -0.00009 -0.00004 1.69951 D8 -1.69954 0.00000 0.00000 0.00000 0.00001 -1.69954 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-3.379990D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963926 -2.219756 -0.494826 2 16 0 0.888018 -2.251111 0.494940 3 16 0 2.219785 -0.963958 -0.494794 4 16 0 2.251112 0.888031 0.494871 5 16 0 0.963933 2.219731 -0.494931 6 16 0 -0.888029 2.251139 0.494785 7 16 0 -2.219772 0.963933 -0.494908 8 16 0 -2.251122 -0.888008 0.494865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100075 0.000000 3 S 3.422432 2.099985 0.000000 4 S 4.579772 3.422314 2.100067 0.000000 5 S 4.840009 4.579741 3.422432 2.099991 0.000000 6 S 4.579737 4.839896 4.579806 3.422319 2.100068 7 S 3.422430 4.579810 4.840086 4.579763 3.422427 8 S 2.099980 3.422317 4.579760 4.839879 4.579773 6 7 8 6 S 0.000000 7 S 2.099983 0.000000 8 S 3.422319 2.100076 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.275433 -2.404289 0.494826 2 16 0 -1.894814 -1.505243 -0.494939 3 16 0 -2.404330 0.275419 0.494794 4 16 0 -1.505238 1.894826 -0.494871 5 16 0 0.275414 2.404271 0.494931 6 16 0 1.894837 1.505262 -0.494785 7 16 0 2.404307 -0.275434 0.494908 8 16 0 1.505258 -1.894811 -0.494864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227054 0.6226958 0.3373895 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3329546621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.927927 0.000000 0.000000 0.372763 Ang= 43.77 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050709 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010973 0.000007229 -0.000000251 2 16 -0.000000671 -0.000007667 -0.000000129 3 16 -0.000008492 0.000009955 -0.000000355 4 16 0.000007372 0.000000777 -0.000000032 5 16 -0.000009191 -0.000008281 0.000000089 6 16 0.000000005 0.000007856 0.000000405 7 16 0.000008330 -0.000011246 0.000000165 8 16 -0.000008327 0.000001377 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011246 RMS 0.000006259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016794 RMS 0.000009153 Search for a local minimum. Step number 9 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 9.54D-07 DEPred=-3.38D-09 R=-2.82D+02 Trust test=-2.82D+02 RLast= 3.09D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 -1 0 0 Eigenvalues --- 0.02306 0.02473 0.04599 0.06201 0.06201 Eigenvalues --- 0.12596 0.13621 0.13623 0.23235 0.25243 Eigenvalues --- 0.25244 0.25250 0.25271 0.25273 0.25279 Eigenvalues --- 0.26819 0.26916 0.45535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31298 0.05190 0.30857 0.04616 0.28039 Iteration 1 RMS(Cart)= 0.00006857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96857 -0.00001 -0.00009 0.00000 -0.00009 3.96847 R2 3.96839 0.00000 0.00008 0.00000 0.00008 3.96846 R3 3.96840 0.00000 0.00007 0.00000 0.00007 3.96846 R4 3.96855 0.00000 -0.00008 0.00000 -0.00008 3.96847 R5 3.96841 0.00000 0.00006 0.00000 0.00006 3.96847 R6 3.96855 0.00000 -0.00008 0.00000 -0.00008 3.96847 R7 3.96839 0.00000 0.00007 0.00000 0.00007 3.96846 R8 3.96857 -0.00001 -0.00010 0.00000 -0.00010 3.96847 A1 1.90486 0.00001 0.00005 0.00000 0.00005 1.90491 A2 1.90495 -0.00002 -0.00007 0.00000 -0.00007 1.90488 A3 1.90486 0.00001 0.00005 0.00000 0.00005 1.90491 A4 1.90495 -0.00002 -0.00007 0.00000 -0.00007 1.90488 A5 1.90486 0.00001 0.00005 0.00000 0.00005 1.90491 A6 1.90495 -0.00002 -0.00007 0.00000 -0.00007 1.90488 A7 1.90486 0.00001 0.00005 0.00000 0.00005 1.90491 A8 1.90495 -0.00002 -0.00007 0.00000 -0.00007 1.90488 D1 -1.69956 0.00000 0.00001 0.00000 0.00001 -1.69955 D2 1.69955 0.00000 0.00000 0.00000 0.00000 1.69955 D3 1.69951 0.00000 0.00004 0.00000 0.00004 1.69955 D4 -1.69954 0.00000 -0.00001 0.00000 -0.00001 -1.69955 D5 1.69955 0.00000 0.00000 0.00000 0.00000 1.69955 D6 -1.69956 0.00000 0.00001 0.00000 0.00001 -1.69955 D7 1.69951 0.00000 0.00004 0.00000 0.00004 1.69955 D8 -1.69954 0.00000 -0.00001 0.00000 -0.00002 -1.69955 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.000131 0.000060 NO RMS Displacement 0.000069 0.000040 NO Predicted change in Energy=-2.322856D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963881 -2.219723 -0.494817 2 16 0 0.888005 -2.251151 0.494946 3 16 0 2.219716 -0.963902 -0.494813 4 16 0 2.251160 0.888025 0.494873 5 16 0 0.963893 2.219695 -0.494922 6 16 0 -0.888018 2.251180 0.494793 7 16 0 -2.219703 0.963874 -0.494925 8 16 0 -2.251172 -0.887998 0.494867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100025 0.000000 3 S 3.422335 2.100021 0.000000 4 S 4.579746 3.422370 2.100024 0.000000 5 S 4.839912 4.579745 3.422335 2.100022 0.000000 6 S 4.579745 4.839964 4.579746 3.422371 2.100024 7 S 3.422335 4.579747 4.839913 4.579745 3.422335 8 S 2.100020 3.422371 4.579745 4.839963 4.579746 6 7 8 6 S 0.000000 7 S 2.100020 0.000000 8 S 3.422371 2.100025 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.033373 -2.188237 0.494817 2 16 0 -2.278018 -0.816620 -0.494946 3 16 0 -2.188247 1.033354 0.494813 4 16 0 -0.816611 2.278038 -0.494872 5 16 0 1.033344 2.188227 0.494922 6 16 0 2.278048 0.816630 -0.494793 7 16 0 2.188217 -1.033363 0.494926 8 16 0 0.816640 -2.278028 -0.494866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227068 0.6227066 0.3373936 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3382199884 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986654 0.000000 0.000000 0.162832 Ang= 18.74 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050570 A.U. after 8 cycles NFock= 8 Conv=0.33D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001589 -0.000006056 0.000001274 2 16 -0.000003714 0.000002578 -0.000001314 3 16 0.000006005 -0.000001767 0.000001240 4 16 -0.000002670 -0.000003473 -0.000001318 5 16 0.000001849 0.000005897 0.000001329 6 16 0.000003615 -0.000002550 -0.000001236 7 16 -0.000006016 0.000001572 0.000001319 8 16 0.000002521 0.000003799 -0.000001293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006056 RMS 0.000003218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009451 RMS 0.000004899 Search for a local minimum. Step number 10 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 1.39D-06 DEPred=-2.32D-09 R=-5.99D+02 Trust test=-5.99D+02 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 1 -1 -1 0 0 Eigenvalues --- 0.02392 0.02477 0.03558 0.06201 0.06201 Eigenvalues --- 0.13621 0.13622 0.21930 0.25169 0.25243 Eigenvalues --- 0.25246 0.25256 0.25271 0.25273 0.26913 Eigenvalues --- 0.26942 0.38021 0.39915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.10499 0.04253 -0.17063 -0.84612 -0.13077 Iteration 1 RMS(Cart)= 0.00005601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96847 0.00000 0.00000 0.00000 0.00000 3.96847 R2 3.96846 0.00000 0.00001 0.00000 0.00001 3.96848 R3 3.96846 0.00000 0.00001 0.00000 0.00001 3.96848 R4 3.96847 0.00000 0.00000 0.00000 0.00000 3.96847 R5 3.96847 0.00000 0.00001 0.00000 0.00001 3.96848 R6 3.96847 0.00000 0.00000 0.00000 0.00000 3.96847 R7 3.96846 0.00000 0.00001 0.00000 0.00001 3.96848 R8 3.96847 0.00000 0.00000 0.00000 0.00000 3.96847 A1 1.90491 -0.00001 -0.00003 0.00000 -0.00003 1.90488 A2 1.90488 0.00001 0.00007 0.00000 0.00007 1.90495 A3 1.90491 -0.00001 -0.00003 0.00000 -0.00003 1.90488 A4 1.90488 0.00001 0.00007 0.00000 0.00007 1.90495 A5 1.90491 -0.00001 -0.00003 0.00000 -0.00003 1.90488 A6 1.90488 0.00001 0.00007 0.00000 0.00007 1.90496 A7 1.90491 -0.00001 -0.00003 0.00000 -0.00003 1.90488 A8 1.90488 0.00001 0.00007 0.00000 0.00007 1.90495 D1 -1.69955 0.00000 0.00003 0.00000 0.00003 -1.69952 D2 1.69955 0.00000 -0.00003 0.00000 -0.00003 1.69952 D3 1.69955 0.00000 -0.00003 0.00000 -0.00002 1.69953 D4 -1.69955 0.00000 0.00003 0.00000 0.00003 -1.69952 D5 1.69955 0.00000 -0.00003 0.00000 -0.00003 1.69952 D6 -1.69955 0.00000 0.00003 0.00000 0.00003 -1.69952 D7 1.69955 0.00000 -0.00003 0.00000 -0.00002 1.69953 D8 -1.69955 0.00000 0.00003 0.00000 0.00003 -1.69952 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000056 0.000040 NO Predicted change in Energy=-1.683178D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963906 -2.219786 -0.494805 2 16 0 0.887994 -2.251130 0.494934 3 16 0 2.219777 -0.963926 -0.494801 4 16 0 2.251139 0.888015 0.494860 5 16 0 0.963918 2.219757 -0.494909 6 16 0 -0.888007 2.251159 0.494781 7 16 0 -2.219765 0.963897 -0.494914 8 16 0 -2.251151 -0.887986 0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100023 0.000000 3 S 3.422429 2.100028 0.000000 4 S 4.579779 3.422338 2.100023 0.000000 5 S 4.840046 4.579780 3.422429 2.100028 0.000000 6 S 4.579780 4.839916 4.579778 3.422338 2.100023 7 S 3.422429 4.579778 4.840045 4.579780 3.422429 8 S 2.100028 3.422338 4.579780 4.839917 4.579779 6 7 8 6 S 0.000000 7 S 2.100028 0.000000 8 S 3.422338 2.100023 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171756 -1.067726 0.494805 2 16 0 0.780651 -2.290568 -0.494934 3 16 0 -1.067707 -2.171766 0.494801 4 16 0 -2.290589 -0.780641 -0.494860 5 16 0 -2.171747 1.067696 0.494909 6 16 0 -0.780660 2.290598 -0.494781 7 16 0 1.067716 2.171736 0.494914 8 16 0 2.290580 0.780671 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226990 0.6226987 0.3373876 Standard basis: 6-31G(d,p) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 416 primitive gaussians, 152 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1181.3319363243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 152 RedAO= T EigKep= 1.39D-02 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.712651 0.000000 0.000000 -0.701519 Ang= -89.10 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55050522 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 0.000002253 -0.000000560 2 16 -0.000000578 -0.000001901 0.000000557 3 16 -0.000002246 0.000000474 -0.000000556 4 16 0.000001896 -0.000000598 0.000000564 5 16 -0.000000495 -0.000002245 -0.000000565 6 16 0.000000581 0.000001900 0.000000558 7 16 0.000002245 -0.000000466 -0.000000561 8 16 -0.000001888 0.000000583 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003594 RMS 0.000001852 Search for a local minimum. Step number 11 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 4.79D-07 DEPred=-1.68D-09 R=-2.85D+02 Trust test=-2.85D+02 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 0 -1 1 -1 -1 0 0 Eigenvalues --- 0.01160 0.02236 0.02486 0.06201 0.06201 Eigenvalues --- 0.13621 0.13622 0.15218 0.25065 0.25243 Eigenvalues --- 0.25246 0.25255 0.25271 0.25273 0.25400 Eigenvalues --- 0.26466 0.26907 0.28693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91768 0.21612 -0.10454 0.00042 -0.02967 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96847 0.00000 -0.00001 0.00000 -0.00001 3.96846 R2 3.96848 0.00000 0.00001 0.00000 0.00001 3.96849 R3 3.96848 0.00000 0.00001 0.00000 0.00001 3.96849 R4 3.96847 0.00000 -0.00001 0.00000 -0.00001 3.96846 R5 3.96848 0.00000 0.00001 0.00000 0.00001 3.96848 R6 3.96847 0.00000 -0.00001 0.00000 -0.00001 3.96846 R7 3.96848 0.00000 0.00001 0.00000 0.00001 3.96849 R8 3.96847 0.00000 -0.00001 0.00000 -0.00001 3.96846 A1 1.90488 0.00000 0.00001 0.00000 0.00001 1.90489 A2 1.90495 0.00000 -0.00001 0.00000 -0.00001 1.90494 A3 1.90488 0.00000 0.00001 0.00000 0.00001 1.90489 A4 1.90495 0.00000 -0.00001 0.00000 -0.00001 1.90494 A5 1.90488 0.00000 0.00001 0.00000 0.00001 1.90489 A6 1.90496 0.00000 -0.00001 0.00000 -0.00001 1.90494 A7 1.90488 0.00000 0.00001 0.00000 0.00001 1.90489 A8 1.90495 0.00000 -0.00001 0.00000 -0.00001 1.90494 D1 -1.69952 0.00000 0.00000 0.00000 0.00000 -1.69953 D2 1.69952 0.00000 0.00000 0.00000 0.00000 1.69953 D3 1.69953 0.00000 0.00000 0.00000 0.00000 1.69953 D4 -1.69952 0.00000 0.00000 0.00000 0.00000 -1.69953 D5 1.69952 0.00000 0.00000 0.00000 0.00000 1.69953 D6 -1.69952 0.00000 0.00000 0.00000 0.00000 -1.69953 D7 1.69953 0.00000 0.00000 0.00000 0.00000 1.69953 D8 -1.69952 0.00000 0.00000 0.00000 0.00000 -1.69953 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-1.955993D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 -DE/DX = 0.0 ! ! R2 R(1,8) 2.1 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1 -DE/DX = 0.0 ! ! R4 R(3,4) 2.1 -DE/DX = 0.0 ! ! R5 R(4,5) 2.1 -DE/DX = 0.0 ! ! R6 R(5,6) 2.1 -DE/DX = 0.0 ! ! R7 R(6,7) 2.1 -DE/DX = 0.0 ! ! R8 R(7,8) 2.1 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.1416 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.1459 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.1416 -DE/DX = 0.0 ! ! A4 A(3,4,5) 109.1459 -DE/DX = 0.0 ! ! A5 A(4,5,6) 109.1416 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.1459 -DE/DX = 0.0 ! ! A7 A(6,7,8) 109.1416 -DE/DX = 0.0 ! ! A8 A(1,8,7) 109.1459 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -97.3756 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 97.3756 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 97.3756 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) -97.3756 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 97.3756 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) -97.3756 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 97.3756 -DE/DX = 0.0 ! ! D8 D(6,7,8,1) -97.3756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.963906 -2.219786 -0.494805 2 16 0 0.887994 -2.251130 0.494934 3 16 0 2.219777 -0.963926 -0.494801 4 16 0 2.251139 0.888015 0.494860 5 16 0 0.963918 2.219757 -0.494909 6 16 0 -0.888007 2.251159 0.494781 7 16 0 -2.219765 0.963897 -0.494914 8 16 0 -2.251151 -0.887986 0.494854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.100023 0.000000 3 S 3.422429 2.100028 0.000000 4 S 4.579779 3.422338 2.100023 0.000000 5 S 4.840046 4.579780 3.422429 2.100028 0.000000 6 S 4.579780 4.839916 4.579778 3.422338 2.100023 7 S 3.422429 4.579778 4.840045 4.579780 3.422429 8 S 2.100028 3.422338 4.579780 4.839917 4.579779 6 7 8 6 S 0.000000 7 S 2.100028 0.000000 8 S 3.422338 2.100023 0.000000 Stoichiometry S8 Framework group C1[X(S8)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.171756 -1.067726 0.494805 2 16 0 0.780651 -2.290568 -0.494934 3 16 0 -1.067707 -2.171766 0.494801 4 16 0 -2.290589 -0.780641 -0.494860 5 16 0 -2.171747 1.067696 0.494909 6 16 0 -0.780660 2.290598 -0.494781 7 16 0 1.067716 2.171736 0.494914 8 16 0 2.290580 0.780671 -0.494854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226990 0.6226987 0.3373876 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.94616 -88.94616 -88.94616 -88.94616 -88.94616 Alpha occ. eigenvalues -- -88.94615 -88.94615 -88.94614 -8.00803 -8.00803 Alpha occ. eigenvalues -- -8.00801 -8.00801 -8.00798 -8.00798 -8.00798 Alpha occ. eigenvalues -- -8.00794 -5.97310 -5.97309 -5.97309 -5.97303 Alpha occ. eigenvalues -- -5.97303 -5.97297 -5.97297 -5.97297 -5.96936 Alpha occ. eigenvalues -- -5.96936 -5.96934 -5.96932 -5.96931 -5.96927 Alpha occ. eigenvalues -- -5.96927 -5.96926 -5.96192 -5.96192 -5.96191 Alpha occ. eigenvalues -- -5.96191 -5.96191 -5.96191 -5.96190 -5.96190 Alpha occ. eigenvalues -- -0.88091 -0.85066 -0.85066 -0.77009 -0.77009 Alpha occ. eigenvalues -- -0.65963 -0.65963 -0.58420 -0.48067 -0.45301 Alpha occ. eigenvalues -- -0.45301 -0.41821 -0.39201 -0.39200 -0.38579 Alpha occ. eigenvalues -- -0.38579 -0.35086 -0.29764 -0.29764 -0.29064 Alpha occ. eigenvalues -- -0.29064 -0.28106 -0.28106 -0.27456 Alpha virt. eigenvalues -- -0.10513 -0.10513 -0.09398 -0.05402 -0.05401 Alpha virt. eigenvalues -- -0.05032 -0.04722 -0.04722 0.19395 0.23333 Alpha virt. eigenvalues -- 0.25270 0.25456 0.25456 0.26536 0.26536 Alpha virt. eigenvalues -- 0.27860 0.27860 0.28947 0.30992 0.32374 Alpha virt. eigenvalues -- 0.32374 0.32487 0.32487 0.34770 0.34770 Alpha virt. eigenvalues -- 0.36636 0.38434 0.38434 0.39514 0.39514 Alpha virt. eigenvalues -- 0.40254 0.43895 0.43896 0.44143 0.44143 Alpha virt. eigenvalues -- 0.46170 0.46704 0.46704 0.50890 0.50890 Alpha virt. eigenvalues -- 0.60738 0.60738 0.61043 0.62376 0.62376 Alpha virt. eigenvalues -- 0.64296 0.65927 0.65928 0.69307 0.71095 Alpha virt. eigenvalues -- 0.71096 0.71801 0.71801 0.71964 0.72292 Alpha virt. eigenvalues -- 0.72292 0.75568 0.76581 0.76750 0.76750 Alpha virt. eigenvalues -- 0.78191 0.78191 0.79003 0.79005 0.87546 Alpha virt. eigenvalues -- 0.88682 0.90530 0.90530 0.91338 0.91338 Alpha virt. eigenvalues -- 0.92910 0.92911 1.07206 1.13742 1.13742 Alpha virt. eigenvalues -- 1.16891 1.16891 1.16922 1.16923 1.20272 Alpha virt. eigenvalues -- 3.69871 3.74743 3.74743 3.86109 3.86110 Alpha virt. eigenvalues -- 3.88446 3.89802 3.89802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.971447 0.064642 -0.051966 -0.000617 0.004435 -0.000617 2 S 0.064642 15.971475 0.064642 -0.051978 -0.000617 0.004435 3 S -0.051966 0.064642 15.971447 0.064642 -0.051966 -0.000617 4 S -0.000617 -0.051978 0.064642 15.971475 0.064642 -0.051978 5 S 0.004435 -0.000617 -0.051966 0.064642 15.971447 0.064642 6 S -0.000617 0.004435 -0.000617 -0.051978 0.064642 15.971475 7 S -0.051966 -0.000617 0.004435 -0.000617 -0.051966 0.064642 8 S 0.064642 -0.051978 -0.000617 0.004435 -0.000617 -0.051978 7 8 1 S -0.051966 0.064642 2 S -0.000617 -0.051978 3 S 0.004435 -0.000617 4 S -0.000617 0.004435 5 S -0.051966 -0.000617 6 S 0.064642 -0.051978 7 S 15.971447 0.064642 8 S 0.064642 15.971475 Mulliken charges: 1 1 S 0.000002 2 S -0.000002 3 S 0.000002 4 S -0.000002 5 S 0.000002 6 S -0.000002 7 S 0.000002 8 S -0.000002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000002 2 S -0.000002 3 S 0.000002 4 S -0.000002 5 S 0.000002 6 S -0.000002 7 S 0.000002 8 S -0.000002 Electronic spatial extent (au): = 3022.7708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5758 YY= -104.5758 ZZ= -105.4757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3000 YY= 0.3000 ZZ= -0.5999 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0005 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1974.9984 YYYY= -1974.9977 ZZZZ= -295.9397 XXXY= -0.0025 XXXZ= 0.0080 YYYX= 0.0025 YYYZ= -0.0267 ZZZX= 0.0073 ZZZY= -0.0243 XXYY= -658.3318 XXZZ= -365.1760 YYZZ= -365.1759 XXYZ= -0.0089 YYXZ= 0.0027 ZZXY= 0.0000 N-N= 1.181331936324D+03 E-N=-9.930671697899D+03 KE= 3.175867150600D+03 1\1\GINC-CX1-27-16-3\FOpt\RB3LYP\6-31G(d,p)\S8\SCAN-USER-1\18-Nov-2013 \0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 int=ul trafine\\S8 Tight Optimisation\\0,1\S,-0.9639055334,-2.2197858248,-0.4 948047621\S,0.8879941464,-2.2511300509,0.4949341716\S,2.2197772283,-0. 9639258741,-0.4948010858\S,2.2511387978,0.8880151356,0.4948600068\S,0. 963918178,2.2197571175,-0.4949089339\S,-0.8880067601,2.2511587612,0.49 4780973\S,-2.2197646041,0.9638971431,-0.4949135324\S,-2.2511514528,-0. 8879864076,0.4948541628\\Version=ES64L-G09RevD.01\State=1-A\HF=-3185.5 505052\RMSD=3.457e-10\RMSF=1.281e-06\Dipole=0.,0.,-0.000069\Quadrupole =0.2230101,0.22301,-0.44602,0.0000013,0.0000084,-0.0000195\PG=C01 [X(S 8)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 8 minutes 45.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:19:21 2013.