Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83261/Gau-24756.inp" -scrdir="/home/scan-user-1/run/83261/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24757. 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.5763224.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- S8 Optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.00501 1.60718 0.57154 S 2.55271 -0.28096 -0.5725 S 1.60755 -2.00378 0.57238 S -0.28063 -2.5524 -0.57148 S -2.00471 -1.60746 0.57141 S -2.55299 0.28102 -0.57212 S -1.60743 2.00399 0.57224 S 0.28049 2.55241 -0.57147 Add virtual bond connecting atoms S5 and S4 Dist= 4.30D+00. Add virtual bond connecting atoms S3 and S2 Dist= 4.30D+00. Add virtual bond connecting atoms S7 and S6 Dist= 4.30D+00. Add virtual bond connecting atoms S8 and S7 Dist= 4.30D+00. Add virtual bond connecting atoms S2 and S1 Dist= 4.30D+00. Add virtual bond connecting atoms S8 and S1 Dist= 4.30D+00. Add virtual bond connecting atoms S4 and S3 Dist= 4.30D+00. Add virtual bond connecting atoms S5 and S6 Dist= 4.30D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2746 estimate D2E/DX2 ! ! R2 R(1,8) 2.2746 estimate D2E/DX2 ! ! R3 R(2,3) 2.2742 estimate D2E/DX2 ! ! R4 R(3,4) 2.2748 estimate D2E/DX2 ! ! R5 R(4,5) 2.2741 estimate D2E/DX2 ! ! R6 R(5,6) 2.2748 estimate D2E/DX2 ! ! R7 R(6,7) 2.2743 estimate D2E/DX2 ! ! R8 R(7,8) 2.2744 estimate D2E/DX2 ! ! A1 A(2,1,8) 105.9482 estimate D2E/DX2 ! ! A2 A(1,2,3) 105.9954 estimate D2E/DX2 ! ! A3 A(2,3,4) 105.9339 estimate D2E/DX2 ! ! A4 A(3,4,5) 106.0434 estimate D2E/DX2 ! ! A5 A(4,5,6) 105.9651 estimate D2E/DX2 ! ! A6 A(5,6,7) 106.0088 estimate D2E/DX2 ! ! A7 A(6,7,8) 105.9478 estimate D2E/DX2 ! ! A8 A(1,8,7) 106.0473 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -101.0378 estimate D2E/DX2 ! ! D2 D(2,1,8,7) 101.0228 estimate D2E/DX2 ! ! D3 D(1,2,3,4) 101.0768 estimate D2E/DX2 ! ! D4 D(2,3,4,5) -101.0694 estimate D2E/DX2 ! ! D5 D(3,4,5,6) 101.0191 estimate D2E/DX2 ! ! D6 D(4,5,6,7) -101.0174 estimate D2E/DX2 ! ! D7 D(5,6,7,8) 101.0483 estimate D2E/DX2 ! ! D8 D(6,7,8,1) -101.0616 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 2.005008 1.607177 0.571537 2 16 0 2.552713 -0.280962 -0.572495 3 16 0 1.607546 -2.003779 0.572377 4 16 0 -0.280627 -2.552399 -0.571479 5 16 0 -2.004714 -1.607456 0.571405 6 16 0 -2.552994 0.281021 -0.572118 7 16 0 -1.607427 2.003992 0.572239 8 16 0 0.280494 2.552406 -0.571467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.274612 0.000000 3 S 3.632765 2.274241 0.000000 4 S 4.881873 3.631424 2.274772 0.000000 5 S 5.139235 4.882441 3.633937 2.274110 0.000000 6 S 4.882829 5.136543 4.882650 3.632068 2.274775 7 S 3.634164 4.882437 5.137926 4.881515 3.633235 8 S 2.274613 3.631935 4.881421 5.135552 4.881883 6 7 8 6 S 0.000000 7 S 2.274264 0.000000 8 S 3.631507 2.274438 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 -2.005118 1.607040 -0.571537 2 16 0 -2.552694 -0.281136 0.572495 3 16 0 -1.607409 -2.003889 -0.572377 4 16 0 0.280801 -2.552380 0.571479 5 16 0 2.004824 -1.607319 -0.571405 6 16 0 2.552975 0.281196 0.572118 7 16 0 1.607290 2.004102 -0.572239 8 16 0 -0.280669 2.552387 0.571467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5450287 0.5447838 0.2994637 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 1102.2868366820 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= 1.49D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. 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. DSYEVD-2 returned Info= 11895 IAlg= 4 N= 152 NDim= 152 NE2= 5590653 trying DSYEV. SCF Done: E(RB3LYP) = -3185.49541077 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0035 ********************************************************************** 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 -- -88.95469 -88.95468 -88.95468 -88.95468 -88.95467 Alpha occ. eigenvalues -- -88.95465 -88.95465 -88.95465 -8.01244 -8.01242 Alpha occ. eigenvalues -- -8.01241 -8.01240 -8.01238 -8.01237 -8.01237 Alpha occ. eigenvalues -- -8.01233 -5.97754 -5.97752 -5.97752 -5.97751 Alpha occ. eigenvalues -- -5.97750 -5.97749 -5.97749 -5.97748 -5.97479 Alpha occ. eigenvalues -- -5.97478 -5.97478 -5.97477 -5.97476 -5.97475 Alpha occ. eigenvalues -- -5.97474 -5.97473 -5.96614 -5.96613 -5.96612 Alpha occ. eigenvalues -- -5.96612 -5.96611 -5.96610 -5.96609 -5.96608 Alpha occ. eigenvalues -- -0.82901 -0.80475 -0.80472 -0.74022 -0.74013 Alpha occ. eigenvalues -- -0.65713 -0.65712 -0.61155 -0.43502 -0.42761 Alpha occ. eigenvalues -- -0.42758 -0.38959 -0.38448 -0.38437 -0.36758 Alpha occ. eigenvalues -- -0.36755 -0.32882 -0.30048 -0.30043 -0.28474 Alpha occ. eigenvalues -- -0.28466 -0.28384 -0.27618 -0.27614 Alpha virt. eigenvalues -- -0.13419 -0.13415 -0.12859 -0.09847 -0.09832 Alpha virt. eigenvalues -- -0.09389 -0.09167 -0.09163 0.20729 0.24647 Alpha virt. eigenvalues -- 0.25454 0.25456 0.28909 0.28918 0.28941 Alpha virt. eigenvalues -- 0.30068 0.30417 0.30419 0.31755 0.31756 Alpha virt. eigenvalues -- 0.32775 0.32782 0.33474 0.34499 0.34503 Alpha virt. eigenvalues -- 0.38990 0.39212 0.39219 0.39896 0.39962 Alpha virt. eigenvalues -- 0.39963 0.42735 0.44056 0.44075 0.46603 Alpha virt. eigenvalues -- 0.46609 0.48379 0.48393 0.54347 0.54359 Alpha virt. eigenvalues -- 0.64496 0.64884 0.64886 0.65014 0.65038 Alpha virt. eigenvalues -- 0.65212 0.65450 0.65452 0.66545 0.66546 Alpha virt. eigenvalues -- 0.67634 0.68703 0.68734 0.69801 0.69804 Alpha virt. eigenvalues -- 0.70101 0.75884 0.76005 0.76469 0.76472 Alpha virt. eigenvalues -- 0.76545 0.76550 0.77158 0.77170 0.83000 Alpha virt. eigenvalues -- 0.84404 0.84499 0.84501 0.85094 0.85098 Alpha virt. eigenvalues -- 0.85256 0.85265 1.02617 1.07350 1.07356 Alpha virt. eigenvalues -- 1.08816 1.08826 1.09709 1.09723 1.09736 Alpha virt. eigenvalues -- 3.81095 3.82114 3.82863 3.82870 3.83481 Alpha virt. eigenvalues -- 3.83487 3.84858 3.84881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.846637 0.113922 -0.038356 0.000385 0.001498 0.000389 2 S 0.113922 15.846705 0.113890 -0.038436 0.000391 0.001510 3 S -0.038356 0.113890 15.846624 0.113839 -0.038271 0.000384 4 S 0.000385 -0.038436 0.113839 15.846900 0.113825 -0.038411 5 S 0.001498 0.000391 -0.038271 0.113825 15.846627 0.113854 6 S 0.000389 0.001510 0.000384 -0.038411 0.113854 15.846904 7 S -0.038253 0.000386 0.001501 0.000388 -0.038314 0.113850 8 S 0.113808 -0.038413 0.000388 0.001514 0.000384 -0.038444 7 8 1 S -0.038253 0.113808 2 S 0.000386 -0.038413 3 S 0.001501 0.000388 4 S 0.000388 0.001514 5 S -0.038314 0.000384 6 S 0.113850 -0.038444 7 S 15.846529 0.113859 8 S 0.113859 15.846933 Mulliken charges: 1 1 S -0.000031 2 S 0.000044 3 S 0.000000 4 S -0.000005 5 S 0.000005 6 S -0.000036 7 S 0.000053 8 S -0.000031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000031 2 S 0.000044 3 S 0.000000 4 S -0.000005 5 S 0.000005 6 S -0.000036 7 S 0.000053 8 S -0.000031 Electronic spatial extent (au): = 3398.5970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= -0.0019 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.4414 YY= -104.4486 ZZ= -104.7441 XY= 0.0017 XZ= -0.0003 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1033 YY= 0.0961 ZZ= -0.1994 XY= 0.0017 XZ= -0.0003 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0012 ZZZ= 0.0194 XYY= 0.0046 XXY= 0.0008 XXZ= -0.0193 XZZ= -0.0041 YZZ= -0.0008 YYZ= -0.0249 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2226.8326 YYYY= -2225.9165 ZZZZ= -343.4563 XXXY= -0.0177 XXXZ= 0.0101 YYYX= 0.0249 YYYZ= -0.0029 ZZZX= -0.0058 ZZZY= -0.0013 XXYY= -742.0691 XXZZ= -403.7187 YYZZ= -403.5578 XXYZ= -0.0015 YYXZ= 0.0008 ZZXY= 0.0067 N-N= 1.102286836682D+03 E-N=-9.771583944704D+03 KE= 3.174442862075D+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 -0.018274810 -0.014726385 -0.038480324 2 16 -0.023178303 0.002619088 0.038526188 3 16 -0.014731938 0.018211032 -0.038506498 4 16 0.002572817 0.023173094 0.038452648 5 16 0.018251024 0.014732628 -0.038448503 6 16 0.023200986 -0.002619279 0.038482589 7 16 0.014727346 -0.018218150 -0.038479592 8 16 -0.002567122 -0.023172029 0.038453491 ------------------------------------------------------------------- Cartesian Forces: Max 0.038526188 RMS 0.025996589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036127061 RMS 0.020878521 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.06731 0.06738 0.11519 Eigenvalues --- 0.13033 0.13039 0.15378 0.15625 0.15625 Eigenvalues --- 0.15635 0.15639 0.15643 0.16284 0.16287 Eigenvalues --- 0.25000 0.25000 0.25000 RFO step: Lambda=-5.06088908D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.06578341 RMS(Int)= 0.00014051 Iteration 2 RMS(Cart)= 0.00021332 RMS(Int)= 0.00001585 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29839 -0.03613 0.00000 -0.10605 -0.10605 4.19235 R2 4.29840 -0.03606 0.00000 -0.10586 -0.10586 4.19254 R3 4.29769 -0.03604 0.00000 -0.10571 -0.10571 4.19198 R4 4.29870 -0.03612 0.00000 -0.10607 -0.10607 4.19262 R5 4.29745 -0.03605 0.00000 -0.10572 -0.10572 4.19172 R6 4.29870 -0.03612 0.00000 -0.10607 -0.10607 4.19263 R7 4.29774 -0.03603 0.00000 -0.10571 -0.10571 4.19202 R8 4.29806 -0.03612 0.00000 -0.10600 -0.10600 4.19206 A1 1.84915 0.00164 0.00000 0.00597 0.00595 1.85510 A2 1.84997 0.00163 0.00000 0.00594 0.00592 1.85589 A3 1.84890 0.00167 0.00000 0.00602 0.00600 1.85490 A4 1.85081 0.00151 0.00000 0.00569 0.00567 1.85648 A5 1.84944 0.00162 0.00000 0.00590 0.00588 1.85532 A6 1.85020 0.00162 0.00000 0.00588 0.00586 1.85607 A7 1.84914 0.00166 0.00000 0.00597 0.00595 1.85509 A8 1.85088 0.00150 0.00000 0.00567 0.00565 1.85652 D1 -1.76344 0.00176 0.00000 0.00637 0.00639 -1.75705 D2 1.76318 -0.00175 0.00000 -0.00641 -0.00642 1.75676 D3 1.76412 -0.00177 0.00000 -0.00648 -0.00650 1.75762 D4 -1.76399 0.00177 0.00000 0.00657 0.00659 -1.75740 D5 1.76312 -0.00175 0.00000 -0.00639 -0.00641 1.75671 D6 -1.76309 0.00174 0.00000 0.00629 0.00631 -1.75677 D7 1.76363 -0.00174 0.00000 -0.00635 -0.00637 1.75726 D8 -1.76386 0.00177 0.00000 0.00654 0.00656 -1.75730 Item Value Threshold Converged? Maximum Force 0.036127 0.000450 NO RMS Force 0.020879 0.000300 NO Maximum Displacement 0.108655 0.001800 NO RMS Displacement 0.065930 0.001200 NO Predicted change in Energy=-2.368882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.959741 1.571025 0.553855 2 16 0 2.495285 -0.274551 -0.554638 3 16 0 1.571246 -1.958819 0.554525 4 16 0 -0.274345 -2.495222 -0.553823 5 16 0 -1.959503 -1.571257 0.553779 6 16 0 -2.495496 0.274603 -0.554326 7 16 0 -1.571127 1.958980 0.554444 8 16 0 0.274199 2.495240 -0.553817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.218494 0.000000 3 S 3.551159 2.218299 0.000000 4 S 4.769953 3.549962 2.218641 0.000000 5 S 5.023387 4.770238 3.551956 2.218164 0.000000 6 S 4.770525 5.020903 4.770337 3.550414 2.218645 7 S 3.552117 4.770160 5.022316 4.769676 3.551537 8 S 2.218594 3.550347 4.769632 5.020519 4.769968 6 7 8 6 S 0.000000 7 S 2.218323 0.000000 8 S 3.549991 2.218343 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 -2.060295 1.436624 -0.553855 2 16 0 -2.471376 -0.440601 0.554638 3 16 0 -1.436905 -2.059390 -0.554525 4 16 0 0.440391 -2.471326 0.553823 5 16 0 2.060074 -1.436871 -0.553779 6 16 0 2.471582 0.440667 0.554326 7 16 0 1.436776 2.059543 -0.554445 8 16 0 -0.440247 2.471354 0.553817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5712373 0.5710873 0.3134014 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 1128.8291352013 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= 1.49D-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= 0.999443 0.000000 0.000000 -0.033380 Ang= -3.83 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.52269501 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0034 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 -0.013596148 -0.010956249 -0.030568698 2 16 -0.017286571 0.001979896 0.030595180 3 16 -0.010970812 0.013542465 -0.030582738 4 16 0.001956056 0.017285785 0.030542376 5 16 0.013566280 0.010971954 -0.030539431 6 16 0.017303904 -0.001984355 0.030565047 7 16 0.010958069 -0.013550052 -0.030557545 8 16 -0.001930777 -0.017289444 0.030545810 ------------------------------------------------------------------- Cartesian Forces: Max 0.030595180 RMS 0.020310597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027395828 RMS 0.015913950 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.73D-02 DEPred=-2.37D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0163D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12428063 RMS(Int)= 0.00691188 Iteration 2 RMS(Cart)= 0.00854078 RMS(Int)= 0.00009497 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00009495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19235 -0.02739 -0.21210 0.00000 -0.21210 3.98025 R2 4.19254 -0.02733 -0.21172 0.00000 -0.21172 3.98081 R3 4.19198 -0.02731 -0.21143 0.00000 -0.21143 3.98055 R4 4.19262 -0.02740 -0.21214 0.00000 -0.21214 3.98048 R5 4.19172 -0.02731 -0.21145 0.00000 -0.21145 3.98028 R6 4.19263 -0.02739 -0.21214 0.00000 -0.21214 3.98049 R7 4.19202 -0.02730 -0.21143 0.00000 -0.21143 3.98059 R8 4.19206 -0.02738 -0.21201 0.00000 -0.21201 3.98005 A1 1.85510 0.00227 0.01191 0.00000 0.01178 1.86688 A2 1.85589 0.00234 0.01184 0.00000 0.01171 1.86760 A3 1.85490 0.00229 0.01200 0.00000 0.01188 1.86678 A4 1.85648 0.00225 0.01134 0.00000 0.01122 1.86770 A5 1.85532 0.00225 0.01175 0.00000 0.01163 1.86695 A6 1.85607 0.00233 0.01173 0.00000 0.01160 1.86767 A7 1.85509 0.00228 0.01190 0.00000 0.01177 1.86686 A8 1.85652 0.00225 0.01129 0.00000 0.01117 1.86769 D1 -1.75705 0.00253 0.01278 0.00000 0.01289 -1.74416 D2 1.75676 -0.00252 -0.01285 0.00000 -0.01295 1.74380 D3 1.75762 -0.00254 -0.01300 0.00000 -0.01311 1.74452 D4 -1.75740 0.00254 0.01318 0.00000 0.01329 -1.74411 D5 1.75671 -0.00252 -0.01282 0.00000 -0.01293 1.74378 D6 -1.75677 0.00252 0.01263 0.00000 0.01274 -1.74404 D7 1.75726 -0.00251 -0.01274 0.00000 -0.01285 1.74441 D8 -1.75730 0.00254 0.01312 0.00000 0.01323 -1.74407 Item Value Threshold Converged? Maximum Force 0.027396 0.000450 NO RMS Force 0.015914 0.000300 NO Maximum Displacement 0.219183 0.001800 NO RMS Displacement 0.132730 0.001200 NO Predicted change in Energy=-3.216899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.868454 1.498090 0.519058 2 16 0 2.379424 -0.261623 -0.519516 3 16 0 1.498032 -1.868098 0.519412 4 16 0 -0.261658 -2.379834 -0.519074 5 16 0 -1.868325 -1.498235 0.519089 6 16 0 -2.379509 0.261664 -0.519328 7 16 0 -1.497914 1.868165 0.519438 8 16 0 0.261496 2.379871 -0.519078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.106257 0.000000 3 S 3.386508 2.106416 0.000000 4 S 4.544600 3.385578 2.106380 0.000000 5 S 4.789726 4.544368 3.386614 2.106271 0.000000 6 S 4.544468 4.787617 4.544248 3.385676 2.106386 7 S 3.386648 4.544136 4.789086 4.544483 3.386717 8 S 2.106556 3.385722 4.544527 4.788370 4.544627 6 7 8 6 S 0.000000 7 S 2.106440 0.000000 8 S 3.385515 2.106153 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 -2.077101 -1.192076 -0.519058 2 16 0 -0.625657 -2.310554 0.519516 3 16 0 1.191766 -2.076917 -0.519412 4 16 0 2.310948 -0.625774 0.519074 5 16 0 2.077188 1.191903 -0.519089 6 16 0 0.625650 2.310648 0.519328 7 16 0 -1.191872 2.076831 -0.519438 8 16 0 -2.310924 0.625939 0.519078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6300931 0.6299921 0.3446523 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 1186.2112726750 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= 1.38D-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= 0.844588 0.000000 0.000000 -0.535417 Ang= -64.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.54909755 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0031 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 0.000613492 0.000480581 -0.006879867 2 16 0.000922910 -0.000069071 0.006874631 3 16 0.000458965 -0.000640235 -0.006880497 4 16 -0.000047790 -0.000920364 0.006863428 5 16 -0.000650146 -0.000446451 -0.006860797 6 16 -0.000915890 0.000056970 0.006873765 7 16 -0.000488310 0.000629195 -0.006858783 8 16 0.000106770 0.000909374 0.006868120 ------------------------------------------------------------------- Cartesian Forces: Max 0.006880497 RMS 0.003997107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571003 RMS 0.003535353 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.06430 0.06433 0.09608 Eigenvalues --- 0.13215 0.13218 0.14269 0.15355 0.15625 Eigenvalues --- 0.15630 0.15636 0.15643 0.16365 0.16368 Eigenvalues --- 0.25000 0.25000 0.25001 RFO step: Lambda=-2.68825871D-03 EMin= 2.29999992D-03 Quartic linear search produced a step of 0.03608. Iteration 1 RMS(Cart)= 0.03697060 RMS(Int)= 0.00099828 Iteration 2 RMS(Cart)= 0.00102686 RMS(Int)= 0.00064380 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00064380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98025 -0.00074 -0.00765 -0.00545 -0.01311 3.96714 R2 3.98081 -0.00073 -0.00764 -0.00536 -0.01299 3.96782 R3 3.98055 -0.00071 -0.00763 -0.00522 -0.01284 3.96771 R4 3.98048 -0.00075 -0.00765 -0.00553 -0.01319 3.96730 R5 3.98028 -0.00068 -0.00763 -0.00508 -0.01271 3.96757 R6 3.98049 -0.00076 -0.00765 -0.00556 -0.01322 3.96727 R7 3.98059 -0.00071 -0.00763 -0.00523 -0.01286 3.96773 R8 3.98005 -0.00072 -0.00765 -0.00532 -0.01297 3.96708 A1 1.86688 0.00412 0.00043 0.03682 0.03638 1.90326 A2 1.86760 0.00392 0.00042 0.03598 0.03553 1.90313 A3 1.86678 0.00413 0.00043 0.03687 0.03643 1.90321 A4 1.86770 0.00391 0.00040 0.03593 0.03547 1.90317 A5 1.86695 0.00411 0.00042 0.03678 0.03634 1.90328 A6 1.86767 0.00391 0.00042 0.03590 0.03546 1.90312 A7 1.86686 0.00413 0.00042 0.03682 0.03638 1.90324 A8 1.86769 0.00391 0.00040 0.03594 0.03548 1.90316 D1 -1.74416 0.00457 0.00047 0.04154 0.04271 -1.70145 D2 1.74380 -0.00455 -0.00047 -0.03989 -0.04106 1.70274 D3 1.74452 -0.00457 -0.00047 -0.04273 -0.04391 1.70061 D4 -1.74411 0.00457 0.00048 0.04115 0.04234 -1.70178 D5 1.74378 -0.00455 -0.00047 -0.03986 -0.04103 1.70275 D6 -1.74404 0.00456 0.00046 0.04145 0.04261 -1.70143 D7 1.74441 -0.00456 -0.00046 -0.04264 -0.04381 1.70060 D8 -1.74407 0.00456 0.00048 0.04110 0.04228 -1.70179 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.046711 0.001800 NO RMS Displacement 0.036277 0.001200 NO Predicted change in Energy=-1.502653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.885973 1.512146 0.496088 2 16 0 2.404143 -0.264269 -0.495375 3 16 0 1.512889 -1.886745 0.495402 4 16 0 -0.264139 -2.402733 -0.496273 5 16 0 -1.885894 -1.512197 0.496172 6 16 0 -2.404193 0.264295 -0.495232 7 16 0 -1.512810 1.886752 0.495491 8 16 0 0.264030 2.402750 -0.496274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099321 0.000000 3 S 3.419306 2.099619 0.000000 4 S 4.575373 3.419467 2.099402 0.000000 5 S 4.834629 4.576561 3.419359 2.099545 0.000000 6 S 4.576612 4.837301 4.577321 3.419485 2.099391 7 S 3.419365 4.577251 4.836748 4.576293 3.419364 8 S 2.099680 3.419513 4.576334 4.834421 4.575362 6 7 8 6 S 0.000000 7 S 2.099634 0.000000 8 S 3.419416 2.099289 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 1.078283 -2.163513 -0.496088 2 16 0 2.293457 -0.767982 0.495375 3 16 0 2.164510 1.078672 -0.495402 4 16 0 0.767510 2.292122 0.496273 5 16 0 -1.078190 2.163526 -0.496172 6 16 0 -2.293514 0.767979 0.495232 7 16 0 -2.164442 -1.078712 -0.495491 8 16 0 -0.767615 -2.292092 0.496274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237346 0.6232999 0.3379748 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 1182.0129159299 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= 0.727536 0.000000 0.000000 -0.686069 Ang= -86.64 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.55051609 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -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 0.000148087 0.000109848 -0.000106843 2 16 0.000204288 -0.000021147 0.000107076 3 16 0.000085889 -0.000131780 -0.000112221 4 16 -0.000001967 -0.000239522 0.000102073 5 16 -0.000165898 -0.000093971 -0.000100808 6 16 -0.000200306 0.000014072 0.000110939 7 16 -0.000101423 0.000127468 -0.000103867 8 16 0.000031330 0.000235031 0.000103649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239522 RMS 0.000130323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245872 RMS 0.000200950 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 Update second derivatives using D2CorX and points 3 4 DE= -1.42D-03 DEPred=-1.50D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 8.4853D-01 4.8482D-01 Trust test= 9.44D-01 RLast= 1.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05955 0.05962 0.10098 Eigenvalues --- 0.13556 0.13595 0.13609 0.15389 0.15625 Eigenvalues --- 0.15630 0.15636 0.15643 0.16338 0.16339 Eigenvalues --- 0.24999 0.25000 0.25000 RFO step: Lambda=-5.22587167D-06 EMin= 2.30000044D-03 Quartic linear search produced a step of 0.04088. Iteration 1 RMS(Cart)= 0.01047757 RMS(Int)= 0.00006395 Iteration 2 RMS(Cart)= 0.00004871 RMS(Int)= 0.00004191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96714 0.00020 -0.00054 0.00177 0.00124 3.96838 R2 3.96782 0.00020 -0.00053 0.00175 0.00122 3.96904 R3 3.96771 0.00021 -0.00052 0.00184 0.00131 3.96901 R4 3.96730 0.00019 -0.00054 0.00170 0.00117 3.96846 R5 3.96757 0.00022 -0.00052 0.00187 0.00135 3.96891 R6 3.96727 0.00019 -0.00054 0.00172 0.00118 3.96845 R7 3.96773 0.00021 -0.00053 0.00183 0.00130 3.96903 R8 3.96708 0.00020 -0.00053 0.00181 0.00128 3.96836 A1 1.90326 0.00020 0.00149 0.00029 0.00172 1.90498 A2 1.90313 0.00016 0.00145 0.00015 0.00155 1.90469 A3 1.90321 0.00023 0.00149 0.00043 0.00187 1.90508 A4 1.90317 0.00012 0.00145 -0.00001 0.00139 1.90456 A5 1.90328 0.00020 0.00149 0.00028 0.00171 1.90499 A6 1.90312 0.00016 0.00145 0.00016 0.00155 1.90468 A7 1.90324 0.00023 0.00149 0.00042 0.00185 1.90509 A8 1.90316 0.00012 0.00145 0.00000 0.00139 1.90455 D1 -1.70145 0.00021 0.00175 -0.00143 0.00038 -1.70107 D2 1.70274 -0.00025 -0.00168 -0.01349 -0.01519 1.68755 D3 1.70061 -0.00019 -0.00179 0.01298 0.01116 1.71177 D4 -1.70178 0.00022 0.00173 0.00195 0.00374 -1.69803 D5 1.70275 -0.00025 -0.00168 -0.01349 -0.01519 1.68756 D6 -1.70143 0.00021 0.00174 -0.00144 0.00037 -1.70106 D7 1.70060 -0.00019 -0.00179 0.01298 0.01116 1.71176 D8 -1.70179 0.00022 0.00173 0.00196 0.00375 -1.69804 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000201 0.000300 YES Maximum Displacement 0.020310 0.001800 NO RMS Displacement 0.010480 0.001200 NO Predicted change in Energy=-4.658132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.892654 1.517598 0.490590 2 16 0 2.397938 -0.263508 -0.500498 3 16 0 1.509937 -1.883222 0.499148 4 16 0 -0.265352 -2.413481 -0.489415 5 16 0 -1.892598 -1.517625 0.490688 6 16 0 -2.397980 0.263523 -0.500354 7 16 0 -1.509882 1.883223 0.499251 8 16 0 0.265284 2.413492 -0.489411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099978 0.000000 3 S 3.422297 2.100312 0.000000 4 S 4.590292 3.422809 2.100020 0.000000 5 S 4.851877 4.578642 3.422130 2.100258 0.000000 6 S 4.578670 4.824790 4.569391 3.422655 2.100015 7 S 3.422135 4.569356 4.827568 4.581264 3.422326 8 S 2.100324 3.422669 4.581283 4.856052 4.590286 6 7 8 6 S 0.000000 7 S 2.100322 0.000000 8 S 3.422786 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 2.179070 1.066253 -0.490590 2 16 0 0.782678 2.281876 0.500498 3 16 0 -1.060981 2.168122 -0.499148 4 16 0 -2.296724 0.787628 0.489414 5 16 0 -2.179071 -1.066191 -0.490688 6 16 0 -0.782682 -2.281921 0.500354 7 16 0 1.061005 -2.168073 -0.499251 8 16 0 2.296706 -0.787694 0.489411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6250340 0.6202954 0.3373721 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 1181.2862767061 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= 0.709672 0.000000 0.000000 -0.704532 Ang= -89.58 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.55051085 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -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 -0.000163524 -0.000095875 -0.000047017 2 16 0.000142443 0.000016832 0.000027255 3 16 0.000021637 -0.000106512 -0.000031286 4 16 0.000008100 0.000207677 0.000046401 5 16 0.000154586 0.000104168 -0.000044786 6 16 -0.000139925 -0.000020251 0.000030220 7 16 -0.000029169 0.000103883 -0.000027995 8 16 0.000005852 -0.000209923 0.000047208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209923 RMS 0.000098745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334505 RMS 0.000171939 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 3 4 5 DE= 5.24D-06 DEPred=-4.66D-06 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.78D-02 DXMaxT set to 2.52D-01 ITU= -1 1 0 1 0 Eigenvalues --- 0.00230 0.01015 0.05898 0.05945 0.05977 Eigenvalues --- 0.12286 0.13545 0.13697 0.15391 0.15625 Eigenvalues --- 0.15630 0.15636 0.15672 0.16326 0.16347 Eigenvalues --- 0.24946 0.25000 0.26310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.95173620D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.34226 0.65774 Iteration 1 RMS(Cart)= 0.02033895 RMS(Int)= 0.00019217 Iteration 2 RMS(Cart)= 0.00018472 RMS(Int)= 0.00005862 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96838 -0.00006 -0.00082 0.00290 0.00209 3.97047 R2 3.96904 -0.00002 -0.00080 0.00295 0.00214 3.97117 R3 3.96901 -0.00008 -0.00086 0.00303 0.00216 3.97118 R4 3.96846 -0.00006 -0.00077 0.00270 0.00194 3.97040 R5 3.96891 -0.00001 -0.00089 0.00331 0.00242 3.97133 R6 3.96845 -0.00007 -0.00078 0.00272 0.00195 3.97041 R7 3.96903 -0.00009 -0.00086 0.00301 0.00215 3.97118 R8 3.96836 -0.00005 -0.00084 0.00302 0.00218 3.97054 A1 1.90498 0.00016 -0.00113 0.00539 0.00420 1.90918 A2 1.90469 -0.00021 -0.00102 0.00439 0.00331 1.90799 A3 1.90508 -0.00016 -0.00123 0.00531 0.00402 1.90910 A4 1.90456 0.00018 -0.00091 0.00452 0.00354 1.90810 A5 1.90499 0.00016 -0.00112 0.00536 0.00417 1.90916 A6 1.90468 -0.00021 -0.00102 0.00439 0.00331 1.90799 A7 1.90509 -0.00016 -0.00122 0.00527 0.00399 1.90908 A8 1.90455 0.00018 -0.00091 0.00453 0.00355 1.90811 D1 -1.70107 0.00002 -0.00025 0.00663 0.00649 -1.69457 D2 1.68755 0.00033 0.00999 0.01089 0.02089 1.70844 D3 1.71177 -0.00032 -0.00734 -0.02289 -0.03021 1.68156 D4 -1.69803 -0.00004 -0.00246 0.00524 0.00289 -1.69514 D5 1.68756 0.00033 0.00999 0.01088 0.02089 1.70844 D6 -1.70106 0.00002 -0.00024 0.00659 0.00646 -1.69460 D7 1.71176 -0.00032 -0.00734 -0.02286 -0.03019 1.68157 D8 -1.69804 -0.00004 -0.00247 0.00526 0.00290 -1.69514 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.038480 0.001800 NO RMS Displacement 0.020345 0.001200 NO Predicted change in Energy=-1.610971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.885429 1.511649 0.498142 2 16 0 2.418301 -0.265820 -0.487353 3 16 0 1.521143 -1.897078 0.487442 4 16 0 -0.264007 -2.402718 -0.498441 5 16 0 -1.885424 -1.511625 0.498265 6 16 0 -2.418324 0.265810 -0.487203 7 16 0 -1.521143 1.897066 0.487576 8 16 0 0.264023 2.402717 -0.498430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.101082 0.000000 3 S 3.428154 2.101457 0.000000 4 S 4.575535 3.429465 2.101046 0.000000 5 S 4.833168 4.587539 3.428321 2.101538 0.000000 6 S 4.587516 4.865754 4.598632 3.429613 2.101048 7 S 3.428321 4.598671 4.863232 4.587021 3.428117 8 S 2.101455 3.429595 4.586996 4.834358 4.575543 6 7 8 6 S 0.000000 7 S 2.101458 0.000000 8 S 3.429502 2.101121 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 -0.950780 2.221698 -0.498142 2 16 0 -2.258288 0.904971 0.487353 3 16 0 -2.235561 -0.956582 -0.487443 4 16 0 -0.899228 -2.243689 0.498441 5 16 0 0.950787 -2.221674 -0.498265 6 16 0 2.258303 -0.904991 0.487203 7 16 0 2.235555 0.956571 -0.487576 8 16 0 0.899213 2.243696 0.498429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235054 0.6183284 0.3361125 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 1179.8332236940 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= 0.724819 0.000000 0.000000 -0.688940 Ang= -87.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.55048434 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0031 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 -0.000182431 -0.000196352 0.000234047 2 16 -0.000725536 0.000050941 -0.000223636 3 16 -0.000357374 0.000494115 0.000224875 4 16 0.000065722 0.000367713 -0.000228821 5 16 0.000192504 0.000188208 0.000228337 6 16 0.000724993 -0.000046569 -0.000222705 7 16 0.000366817 -0.000492918 0.000217492 8 16 -0.000084694 -0.000365138 -0.000229588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725536 RMS 0.000331661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000879095 RMS 0.000524532 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 3 4 5 6 DE= 2.65D-05 DEPred=-1.61D-05 R=-1.65D+00 Trust test=-1.65D+00 RLast= 5.43D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 1 0 Eigenvalues --- 0.00230 0.02127 0.05502 0.05844 0.05931 Eigenvalues --- 0.13579 0.13746 0.15355 0.15611 0.15625 Eigenvalues --- 0.15635 0.15668 0.16134 0.16323 0.16342 Eigenvalues --- 0.24972 0.25013 0.26507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.95089340D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20701 0.28014 0.51286 Iteration 1 RMS(Cart)= 0.01194921 RMS(Int)= 0.00006408 Iteration 2 RMS(Cart)= 0.00006807 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97047 -0.00052 -0.00229 -0.00019 -0.00248 3.96799 R2 3.97117 -0.00055 -0.00232 -0.00016 -0.00248 3.96869 R3 3.97118 -0.00047 -0.00239 -0.00013 -0.00251 3.96867 R4 3.97040 -0.00052 -0.00214 -0.00022 -0.00236 3.96804 R5 3.97133 -0.00057 -0.00261 -0.00010 -0.00271 3.96863 R6 3.97041 -0.00052 -0.00215 -0.00022 -0.00238 3.96803 R7 3.97118 -0.00047 -0.00237 -0.00013 -0.00250 3.96868 R8 3.97054 -0.00053 -0.00239 -0.00017 -0.00256 3.96799 A1 1.90918 -0.00070 -0.00421 0.00010 -0.00410 1.90508 A2 1.90799 -0.00013 -0.00342 0.00008 -0.00333 1.90467 A3 1.90910 -0.00031 -0.00414 0.00014 -0.00399 1.90510 A4 1.90810 -0.00053 -0.00352 0.00009 -0.00342 1.90468 A5 1.90916 -0.00070 -0.00418 0.00009 -0.00408 1.90508 A6 1.90799 -0.00012 -0.00342 0.00008 -0.00332 1.90466 A7 1.90908 -0.00031 -0.00411 0.00014 -0.00397 1.90511 A8 1.90811 -0.00053 -0.00353 0.00009 -0.00343 1.90468 D1 -1.69457 -0.00053 -0.00535 0.00264 -0.00272 -1.69730 D2 1.70844 0.00016 -0.00877 -0.00034 -0.00911 1.69933 D3 1.68156 0.00088 0.01824 0.00009 0.01833 1.69989 D4 -1.69514 -0.00051 -0.00421 -0.00238 -0.00661 -1.70176 D5 1.70844 0.00016 -0.00877 -0.00034 -0.00911 1.69933 D6 -1.69460 -0.00052 -0.00531 0.00264 -0.00269 -1.69729 D7 1.68157 0.00088 0.01822 0.00010 0.01832 1.69989 D8 -1.69514 -0.00051 -0.00423 -0.00238 -0.00662 -1.70176 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.021979 0.001800 NO RMS Displacement 0.011978 0.001200 NO Predicted change in Energy=-3.148867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.888950 1.514541 0.493798 2 16 0 2.406670 -0.264495 -0.494144 3 16 0 1.512773 -1.886672 0.495820 4 16 0 -0.264311 -2.404456 -0.495655 5 16 0 -1.888906 -1.514558 0.493899 6 16 0 -2.406706 0.264506 -0.493996 7 16 0 -1.512730 1.886670 0.495928 8 16 0 0.264259 2.404464 -0.495651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.099770 0.000000 3 S 3.421953 2.100128 0.000000 4 S 4.579747 3.422509 2.099798 0.000000 5 S 4.842276 4.581578 3.421972 2.100106 0.000000 6 S 4.581592 4.842358 4.579260 3.422458 2.099790 7 S 3.421974 4.579241 4.836505 4.577723 3.421968 8 S 2.100141 3.422465 4.577734 4.837881 4.579744 6 7 8 6 S 0.000000 7 S 2.100133 0.000000 8 S 3.422496 2.099769 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 -2.291723 0.781009 -0.493798 2 16 0 -2.172871 -1.068012 0.494143 3 16 0 -0.780122 -2.288979 -0.495820 4 16 0 1.067085 -2.170852 0.495655 5 16 0 2.291687 -0.781039 -0.493899 6 16 0 2.172901 1.068035 0.493995 7 16 0 0.780081 2.288962 -0.495928 8 16 0 -1.067039 2.170877 0.495651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231888 0.6223147 0.3374190 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 1181.3798565116 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= 0.913496 0.000000 0.000000 -0.406847 Ang= -48.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3185.55051861 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -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 -0.000020991 0.000061604 0.000014156 2 16 -0.000085788 -0.000056204 -0.000015497 3 16 0.000106142 -0.000024407 0.000017283 4 16 -0.000068762 0.000034652 -0.000018470 5 16 0.000016275 -0.000057145 0.000015319 6 16 0.000087228 0.000054272 -0.000013728 7 16 -0.000110307 0.000023011 0.000018843 8 16 0.000076203 -0.000035782 -0.000017906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110307 RMS 0.000053461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131085 RMS 0.000064378 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 3 4 5 6 7 DE= -3.43D-05 DEPred=-3.15D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 2.1213D-01 9.9521D-02 Trust test= 1.09D+00 RLast= 3.32D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 0 1 0 Eigenvalues --- 0.00313 0.02511 0.05929 0.05944 0.08992 Eigenvalues --- 0.13607 0.13635 0.14868 0.15617 0.15623 Eigenvalues --- 0.15635 0.15671 0.16332 0.16339 0.16345 Eigenvalues --- 0.24969 0.25278 0.26637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.34161091D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08187 0.18749 0.24843 0.48221 Iteration 1 RMS(Cart)= 0.00182970 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96799 0.00005 0.00015 -0.00010 0.00005 3.96804 R2 3.96869 -0.00004 0.00013 -0.00013 0.00000 3.96869 R3 3.96867 -0.00004 0.00009 -0.00009 0.00000 3.96867 R4 3.96804 0.00004 0.00019 -0.00014 0.00005 3.96809 R5 3.96863 -0.00003 0.00007 -0.00006 0.00000 3.96863 R6 3.96803 0.00005 0.00019 -0.00013 0.00005 3.96808 R7 3.96868 -0.00004 0.00010 -0.00010 0.00000 3.96868 R8 3.96799 0.00004 0.00013 -0.00009 0.00005 3.96803 A1 1.90508 -0.00006 -0.00013 0.00003 -0.00009 1.90499 A2 1.90467 0.00011 -0.00011 0.00008 -0.00003 1.90464 A3 1.90510 -0.00013 -0.00017 0.00005 -0.00011 1.90499 A4 1.90468 0.00005 -0.00011 0.00006 -0.00005 1.90463 A5 1.90508 -0.00006 -0.00012 0.00003 -0.00009 1.90499 A6 1.90466 0.00011 -0.00011 0.00008 -0.00002 1.90464 A7 1.90511 -0.00013 -0.00016 0.00004 -0.00011 1.90500 A8 1.90468 0.00005 -0.00012 0.00006 -0.00005 1.90463 D1 -1.69730 -0.00007 -0.00243 -0.00001 -0.00246 -1.69975 D2 1.69933 0.00001 0.00043 -0.00006 0.00037 1.69969 D3 1.69989 0.00000 -0.00013 -0.00007 -0.00020 1.69969 D4 -1.70176 0.00005 0.00216 0.00014 0.00228 -1.69947 D5 1.69933 0.00001 0.00043 -0.00007 0.00037 1.69970 D6 -1.69729 -0.00007 -0.00243 -0.00002 -0.00246 -1.69975 D7 1.69989 0.00000 -0.00014 -0.00006 -0.00020 1.69969 D8 -1.70176 0.00005 0.00215 0.00015 0.00228 -1.69948 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002388 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-5.752059D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.887740 1.513593 0.494915 2 16 0 2.405406 -0.264377 -0.495033 3 16 0 1.513716 -1.887851 0.494795 4 16 0 -0.264429 -2.405578 -0.494858 5 16 0 -1.887696 -1.513610 0.495015 6 16 0 -2.405443 0.264387 -0.494885 7 16 0 -1.513673 1.887849 0.494903 8 16 0 0.264377 2.405586 -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 3.422391 2.099822 0.000000 5 S 4.839202 4.579466 3.421938 2.100108 0.000000 6 S 4.579480 4.839820 4.579455 3.422376 2.099819 7 S 3.421940 4.579436 4.839525 4.579712 3.421961 8 S 2.100143 3.422384 4.579723 4.840138 4.579450 6 7 8 6 S 0.000000 7 S 2.100134 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 -0.963646 -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 --------------------------------------------------------------------- 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 1181.3867470465 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= 0.735213 0.000000 0.000000 -0.677836 Ang= -85.35 deg. Keep R1 ints in memory in canonical form, NReq=69491612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3185.55051597 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -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 -0.000040252 0.000059463 0.000011945 2 16 -0.000021214 -0.000067365 -0.000012967 3 16 0.000053260 0.000040882 0.000011102 4 16 -0.000060757 0.000024441 -0.000012557 5 16 0.000035702 -0.000055104 0.000013100 6 16 0.000022589 0.000065509 -0.000011275 7 16 -0.000057333 -0.000042224 0.000012647 8 16 0.000068006 -0.000025601 -0.000011995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068006 RMS 0.000040619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046979 RMS 0.000027428 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 3 4 5 6 7 8 DE= 2.64D-06 DEPred=-5.75D-07 R=-4.59D+00 Trust test=-4.59D+00 RLast= 4.79D-03 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 1 0 1 0 Eigenvalues --- 0.02029 0.02461 0.05937 0.05938 0.07342 Eigenvalues --- 0.13619 0.13621 0.14730 0.15607 0.15633 Eigenvalues --- 0.15645 0.15670 0.16335 0.16338 0.16443 Eigenvalues --- 0.24978 0.26570 0.32712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.80669638D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.17899 0.08425 0.14865 0.19829 0.38981 Iteration 1 RMS(Cart)= 0.00012070 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96804 0.00004 0.00007 -0.00003 0.00004 3.96809 R2 3.96869 -0.00005 0.00010 -0.00016 -0.00006 3.96863 R3 3.96867 -0.00005 0.00007 -0.00013 -0.00006 3.96861 R4 3.96809 0.00004 0.00011 -0.00006 0.00004 3.96813 R5 3.96863 -0.00004 0.00004 -0.00010 -0.00005 3.96858 R6 3.96808 0.00004 0.00010 -0.00006 0.00004 3.96812 R7 3.96868 -0.00005 0.00007 -0.00013 -0.00006 3.96862 R8 3.96803 0.00004 0.00006 -0.00001 0.00005 3.96808 A1 1.90499 -0.00003 -0.00004 0.00001 -0.00002 1.90497 A2 1.90464 0.00000 -0.00008 0.00008 0.00001 1.90465 A3 1.90499 -0.00002 -0.00006 0.00003 -0.00002 1.90497 A4 1.90463 0.00001 -0.00006 0.00006 0.00001 1.90464 A5 1.90499 -0.00003 -0.00004 0.00001 -0.00002 1.90497 A6 1.90464 0.00000 -0.00008 0.00008 0.00001 1.90464 A7 1.90500 -0.00002 -0.00005 0.00002 -0.00002 1.90497 A8 1.90463 0.00001 -0.00007 0.00007 0.00001 1.90464 D1 -1.69975 -0.00001 0.00005 0.00009 0.00014 -1.69962 D2 1.69969 0.00001 0.00005 -0.00007 -0.00002 1.69968 D3 1.69969 0.00001 0.00008 -0.00005 0.00002 1.69971 D4 -1.69947 -0.00002 -0.00016 0.00001 -0.00017 -1.69964 D5 1.69970 0.00001 0.00005 -0.00007 -0.00002 1.69968 D6 -1.69975 -0.00001 0.00006 0.00009 0.00014 -1.69961 D7 1.69969 0.00001 0.00008 -0.00005 0.00002 1.69971 D8 -1.69948 -0.00002 -0.00016 0.00001 -0.00017 -1.69965 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.011161D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0998 -DE/DX = 0.0 ! ! R2 R(1,8) 2.1001 -DE/DX = 0.0 ! ! R3 R(2,3) 2.1001 -DE/DX = 0.0 ! ! R4 R(3,4) 2.0998 -DE/DX = 0.0 ! ! R5 R(4,5) 2.1001 -DE/DX = 0.0 ! ! R6 R(5,6) 2.0998 -DE/DX = 0.0 ! ! R7 R(6,7) 2.1001 -DE/DX = 0.0 ! ! R8 R(7,8) 2.0998 -DE/DX = 0.0 ! ! A1 A(2,1,8) 109.148 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.1279 -DE/DX = 0.0 ! ! A3 A(2,3,4) 109.1479 -DE/DX = 0.0 ! ! A4 A(3,4,5) 109.1274 -DE/DX = 0.0 ! ! A5 A(4,5,6) 109.1482 -DE/DX = 0.0 ! ! A6 A(5,6,7) 109.1276 -DE/DX = 0.0 ! ! A7 A(6,7,8) 109.1482 -DE/DX = 0.0 ! ! A8 A(1,8,7) 109.1273 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -97.3887 -DE/DX = 0.0 ! ! D2 D(2,1,8,7) 97.3852 -DE/DX = 0.0 ! ! D3 D(1,2,3,4) 97.3848 -DE/DX = 0.0 ! ! D4 D(2,3,4,5) -97.3726 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) 97.3855 -DE/DX = 0.0 ! ! D6 D(4,5,6,7) -97.3885 -DE/DX = 0.0 ! ! D7 D(5,6,7,8) 97.3848 -DE/DX = 0.0 ! ! D8 D(6,7,8,1) -97.3729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.887740 1.513593 0.494915 2 16 0 2.405406 -0.264377 -0.495033 3 16 0 1.513716 -1.887851 0.494795 4 16 0 -0.264429 -2.405578 -0.494858 5 16 0 -1.887696 -1.513610 0.495015 6 16 0 -2.405443 0.264387 -0.494885 7 16 0 -1.513673 1.887849 0.494903 8 16 0 0.264377 2.405586 -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 3.422391 2.099822 0.000000 5 S 4.839202 4.579466 3.421938 2.100108 0.000000 6 S 4.579480 4.839820 4.579455 3.422376 2.099819 7 S 3.421940 4.579436 4.839525 4.579712 3.421961 8 S 2.100143 3.422384 4.579723 4.840138 4.579450 6 7 8 6 S 0.000000 7 S 2.100134 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 -0.963646 -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 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227902 0.6227351 0.3374308 ********************************************************************** 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 -88.94614 -8.00803 -8.00803 Alpha occ. eigenvalues -- -8.00801 -8.00801 -8.00798 -8.00798 -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 -5.96936 Alpha occ. eigenvalues -- -5.96935 -5.96934 -5.96931 -5.96931 -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 -0.65963 -0.58420 -0.48067 -0.45303 Alpha occ. eigenvalues -- -0.45303 -0.41822 -0.39204 -0.39200 -0.38581 Alpha occ. eigenvalues -- -0.38580 -0.35086 -0.29765 -0.29765 -0.29066 Alpha occ. eigenvalues -- -0.29061 -0.28105 -0.28103 -0.27459 Alpha virt. eigenvalues -- -0.10511 -0.10510 -0.09396 -0.05403 -0.05394 Alpha virt. eigenvalues -- -0.05033 -0.04723 -0.04723 0.19397 0.23334 Alpha virt. eigenvalues -- 0.25268 0.25459 0.25459 0.26530 0.26541 Alpha virt. eigenvalues -- 0.27859 0.27860 0.28948 0.30994 0.32374 Alpha virt. eigenvalues -- 0.32376 0.32490 0.32490 0.34771 0.34772 Alpha virt. eigenvalues -- 0.36635 0.38435 0.38436 0.39515 0.39515 Alpha virt. eigenvalues -- 0.40254 0.43893 0.43898 0.44144 0.44144 Alpha virt. eigenvalues -- 0.46175 0.46704 0.46705 0.50890 0.50896 Alpha virt. eigenvalues -- 0.60734 0.60735 0.61042 0.62376 0.62376 Alpha virt. eigenvalues -- 0.64293 0.65925 0.65932 0.69306 0.71097 Alpha virt. eigenvalues -- 0.71104 0.71804 0.71804 0.71968 0.72296 Alpha virt. eigenvalues -- 0.72296 0.75571 0.76581 0.76751 0.76752 Alpha virt. eigenvalues -- 0.78193 0.78194 0.79005 0.79011 0.87549 Alpha virt. eigenvalues -- 0.88686 0.90533 0.90533 0.91342 0.91343 Alpha virt. eigenvalues -- 0.92911 0.92917 1.07208 1.13745 1.13746 Alpha virt. eigenvalues -- 1.16898 1.16899 1.16919 1.16937 1.20281 Alpha virt. eigenvalues -- 3.69866 3.74740 3.74740 3.86101 3.86122 Alpha virt. eigenvalues -- 3.88446 3.89803 3.89804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.971597 0.064663 -0.052006 -0.000616 0.004444 -0.000620 2 S 0.064663 15.971436 0.064596 -0.051970 -0.000620 0.004431 3 S -0.052006 0.064596 15.971599 0.064662 -0.052008 -0.000616 4 S -0.000616 -0.051970 0.064662 15.971438 0.064598 -0.051971 5 S 0.004444 -0.000620 -0.052008 0.064598 15.971590 0.064660 6 S -0.000620 0.004431 -0.000616 -0.051971 0.064660 15.971451 7 S -0.052007 -0.000616 0.004442 -0.000618 -0.052003 0.064595 8 S 0.064594 -0.051969 -0.000619 0.004429 -0.000616 -0.051973 7 8 1 S -0.052007 0.064594 2 S -0.000616 -0.051969 3 S 0.004442 -0.000619 4 S -0.000618 0.004429 5 S -0.052003 -0.000616 6 S 0.064595 -0.051973 7 S 15.971587 0.064666 8 S 0.064666 15.971441 Mulliken charges: 1 1 S -0.000049 2 S 0.000050 3 S -0.000051 4 S 0.000049 5 S -0.000045 6 S 0.000043 7 S -0.000044 8 S 0.000048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.000049 2 S 0.000050 3 S -0.000051 4 S 0.000049 5 S -0.000045 6 S 0.000043 7 S -0.000044 8 S 0.000048 Electronic spatial extent (au): = 3022.4517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.5767 YY= -104.5775 ZZ= -105.4740 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2994 YY= 0.2986 ZZ= -0.5980 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0002 ZZZ= -0.0020 XYY= 0.0002 XXY= 0.0002 XXZ= 0.0054 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0053 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1974.8761 YYYY= -1974.7164 ZZZZ= -295.9659 XXXY= 0.0120 XXXZ= -0.0103 YYYX= -0.0114 YYYZ= 0.0241 ZZZX= -0.0089 ZZZY= 0.0213 XXYY= -658.2596 XXZZ= -365.1518 YYZZ= -365.1221 XXYZ= 0.0080 YYXZ= -0.0034 ZZXY= 0.0001 N-N= 1.181386747047D+03 E-N=-9.930782075359D+03 KE= 3.175867982396D+03 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\S8\SCAN-USER-1\18-Nov-2013 \0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\S8 Optimisation\\0,1\S,1 .8877398012,1.5135933864,0.4949148688\S,2.4054061734,-0.2643773162,-0. 4950330738\S,1.5137160012,-1.8878514377,0.4947950967\S,-0.2644285014,- 2.4055781002,-0.4948580116\S,-1.8876961694,-1.5136097231,0.4950154416\ S,-2.4054428687,0.2643874939,-0.4948847593\S,-1.5136728376,1.887849492 9,0.4949032481\S,0.2643774012,2.405586204,-0.4948538105\\Version=ES64L -G09RevD.01\State=1-A\HF=-3185.550516\RMSD=2.662e-09\RMSF=4.062e-05\Di pole=0.0000002,0.0000006,-0.0004584\Quadrupole=0.2220245,0.2225553,-0. 4445797,-0.0001116,-0.0000328,0.0000059\PG=C01 [X(S8)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 5 minutes 3.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:03:05 2013.