Entering Link 1 = C:\G09W\l1.exe PID= 1916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\Si-O-SiInput.chk ------------------------------------------------- # opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity ------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -4.02985 -6.07138 2.48218 O -3.41984 -5.20872 3.97637 Si -4.02938 -3.48322 3.97716 Cl -3.30987 -8.10786 2.48218 Cl -3.30984 -5.05316 0.71854 Cl -6.18985 -6.07136 2.48218 Cl -6.18938 -3.48265 3.97747 Cl -3.30937 -2.46445 2.21384 Cl -3.30885 -2.4659 5.7411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.83 estimate D2E/DX2 ! ! R2 R(1,4) 2.16 estimate D2E/DX2 ! ! R3 R(1,5) 2.16 estimate D2E/DX2 ! ! R4 R(1,6) 2.16 estimate D2E/DX2 ! ! R5 R(2,3) 1.83 estimate D2E/DX2 ! ! R6 R(3,7) 2.16 estimate D2E/DX2 ! ! R7 R(3,8) 2.16 estimate D2E/DX2 ! ! R8 R(3,9) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,8) 109.4713 estimate D2E/DX2 ! ! A10 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A11 A(7,3,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,3,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.9999 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 59.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -60.0001 estimate D2E/DX2 ! ! D4 D(1,2,3,7) 60.0001 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -59.9999 estimate D2E/DX2 ! ! D6 D(1,2,3,9) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.029850 -6.071385 2.482176 2 8 0 -3.419839 -5.208722 3.976365 3 14 0 -4.029382 -3.483220 3.977160 4 17 0 -3.309874 -8.107861 2.482176 5 17 0 -3.309837 -5.053160 0.718544 6 17 0 -6.189850 -6.071358 2.482176 7 17 0 -6.189382 -3.482648 3.977475 8 17 0 -3.309368 -2.464455 2.213840 9 17 0 -3.308855 -2.465900 5.741105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.830000 0.000000 3 Si 2.988908 1.830000 0.000000 4 Cl 2.160000 3.263387 4.913244 0.000000 5 Cl 2.160000 3.263388 3.687959 3.527265 0.000000 6 Cl 2.160000 3.263388 3.687961 3.527265 3.527265 7 Cl 3.687961 3.263388 2.160000 5.649785 4.623734 8 Cl 3.687959 3.263388 2.160000 5.649782 2.989533 9 Cl 4.913244 3.263387 2.160000 6.515546 5.649782 6 7 8 9 6 Cl 0.000000 7 Cl 2.989538 0.000000 8 Cl 4.623735 3.527265 0.000000 9 Cl 5.649785 3.527265 3.527265 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.141961 0.200800 1.494454 2 8 0 0.751670 1.063216 0.000000 3 14 0 0.141961 0.200800 -1.494454 4 17 0 0.862133 1.219455 3.257773 5 17 0 0.862133 -1.835607 1.494766 6 17 0 -2.018039 0.200618 1.494769 7 17 0 -2.018039 0.200618 -1.494769 8 17 0 0.862133 -1.835607 -1.494766 9 17 0 0.862133 1.219455 -3.257773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6634420 0.3354803 0.3129634 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 234.0919556835 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1852. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645266. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.856493688 A.U. after 14 cycles Convg = 0.7617D-08 -V/T = 2.5466 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.24682 -1.05671 -0.90054 -0.89580 -0.87511 Alpha occ. eigenvalues -- -0.86734 -0.86186 -0.85987 -0.60747 -0.57239 Alpha occ. eigenvalues -- -0.49726 -0.49155 -0.48483 -0.45531 -0.45077 Alpha occ. eigenvalues -- -0.43577 -0.41565 -0.40446 -0.39087 -0.38935 Alpha occ. eigenvalues -- -0.37824 -0.37803 -0.37554 -0.37525 -0.37496 Alpha occ. eigenvalues -- -0.36689 -0.35887 -0.34517 -0.33781 Alpha virt. eigenvalues -- -0.14535 -0.11777 -0.06751 -0.04542 -0.03732 Alpha virt. eigenvalues -- -0.01852 -0.00504 0.01957 0.23880 0.25043 Alpha virt. eigenvalues -- 0.25236 0.28244 0.29753 0.34609 0.53481 Alpha virt. eigenvalues -- 0.55197 0.62143 0.62894 0.65194 0.67961 Alpha virt. eigenvalues -- 0.68334 0.68692 0.69192 0.69624 0.70143 Alpha virt. eigenvalues -- 0.70305 0.72395 0.72736 0.77031 0.78554 Alpha virt. eigenvalues -- 0.78695 0.79490 0.81224 0.87589 0.90989 Alpha virt. eigenvalues -- 1.40889 4.59609 6.41843 6.44483 6.51355 Alpha virt. eigenvalues -- 7.63768 8.62560 10.90118 14.38399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.348693 0.171775 -0.133714 0.238509 0.221077 0.221062 2 O 0.171775 8.547601 0.171775 -0.021049 -0.025384 -0.025382 3 Si -0.133714 0.171775 2.348693 -0.002427 -0.014957 -0.014960 4 Cl 0.238509 -0.021049 -0.002427 7.060507 -0.030754 -0.030755 5 Cl 0.221077 -0.025384 -0.014957 -0.030754 7.118035 -0.031025 6 Cl 0.221062 -0.025382 -0.014960 -0.030755 -0.031025 7.118055 7 Cl -0.014960 -0.025382 0.221062 -0.000015 -0.000038 -0.048349 8 Cl -0.014957 -0.025384 0.221077 -0.000015 -0.048352 -0.000038 9 Cl -0.002427 -0.021049 0.238509 -0.000001 -0.000015 -0.000015 7 8 9 1 Si -0.014960 -0.014957 -0.002427 2 O -0.025382 -0.025384 -0.021049 3 Si 0.221062 0.221077 0.238509 4 Cl -0.000015 -0.000015 -0.000001 5 Cl -0.000038 -0.048352 -0.000015 6 Cl -0.048349 -0.000038 -0.000015 7 Cl 7.118055 -0.031025 -0.030755 8 Cl -0.031025 7.118035 -0.030754 9 Cl -0.030755 -0.030754 7.060507 Mulliken atomic charges: 1 1 Si 0.964941 2 O -0.747520 3 Si 0.964941 4 Cl -0.214001 5 Cl -0.188586 6 Cl -0.188594 7 Cl -0.188594 8 Cl -0.188586 9 Cl -0.214001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.964941 2 O -0.747520 3 Si 0.964941 4 Cl -0.214001 5 Cl -0.188586 6 Cl -0.188594 7 Cl -0.188594 8 Cl -0.188586 9 Cl -0.214001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1630.1996 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1008 Y= -0.1431 Z= 0.0000 Tot= 0.1750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.1308 YY= -107.5603 ZZ= -107.4228 XY= -0.6071 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2405 YY= -0.1890 ZZ= -0.0515 XY= -0.6071 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4148 YYY= -2.0076 ZZZ= 0.0000 XYY= -5.5810 XXY= -2.4745 XXZ= 0.0000 XZZ= -3.4849 YZZ= -4.9311 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -932.3030 YYYY= -865.1496 ZZZZ= -2684.9672 XXXY= 50.7118 XXXZ= 0.0000 YYYX= 44.2037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -304.9393 XXZZ= -610.5864 YYZZ= -597.1818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.9464 N-N= 2.340919556835D+02 E-N=-8.403124259245D+02 KE= 1.117634191233D+02 Symmetry A' KE= 8.952513129068D+01 Symmetry A" KE= 2.223828783263D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1852. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.017173975 -0.007344363 0.023820672 2 8 -0.037312606 0.026435396 -0.045754132 3 14 0.017172234 -0.016969261 0.018261107 4 17 -0.001600470 0.009783086 0.003030551 5 17 -0.001460491 -0.018030310 -0.005436790 6 17 0.004539983 -0.015910233 -0.009098699 7 17 0.004545723 0.015829810 0.009235086 8 17 -0.001454749 0.013718669 0.012902156 9 17 -0.001603598 -0.007512794 -0.006959951 ------------------------------------------------------------------- Cartesian Forces: Max 0.045754132 RMS 0.016842037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.234171180 RMS 0.051621744 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01297 0.01297 0.15883 0.15883 0.15883 Eigenvalues --- 0.15883 0.21232 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.23889 0.23889 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.73639649D-01 EMin= 1.29671033D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.27903799 RMS(Int)= 0.02238615 Iteration 2 RMS(Cart)= 0.08374439 RMS(Int)= 0.00201833 Iteration 3 RMS(Cart)= 0.00291588 RMS(Int)= 0.00116444 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00116444 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116444 ClnCor: largest displacement from symmetrization is 8.64D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45820 -0.00142 0.00000 -0.00163 -0.00163 3.45656 R2 4.08181 -0.00976 0.00000 -0.01197 -0.01197 4.06984 R3 4.08181 -0.00455 0.00000 -0.00558 -0.00558 4.07623 R4 4.08181 -0.00454 0.00000 -0.00557 -0.00557 4.07624 R5 3.45820 -0.00142 0.00000 -0.00163 -0.00163 3.45656 R6 4.08181 -0.00454 0.00000 -0.00557 -0.00557 4.07624 R7 4.08181 -0.00455 0.00000 -0.00558 -0.00558 4.07623 R8 4.08181 -0.00976 0.00000 -0.01197 -0.01197 4.06984 A1 1.91063 -0.03833 0.00000 -0.04756 -0.04730 1.86333 A2 1.91063 0.04793 0.00000 0.05593 0.05460 1.96523 A3 1.91063 0.04792 0.00000 0.05592 0.05459 1.96522 A4 1.91063 -0.02404 0.00000 -0.03159 -0.03133 1.87930 A5 1.91063 -0.02404 0.00000 -0.03159 -0.03134 1.87929 A6 1.91063 -0.00943 0.00000 -0.00111 -0.00358 1.90705 A7 1.91114 0.23417 0.00000 0.26174 0.26174 2.17288 A8 1.91063 0.04792 0.00000 0.05592 0.05459 1.96522 A9 1.91063 0.04793 0.00000 0.05593 0.05460 1.96523 A10 1.91063 -0.03833 0.00000 -0.04756 -0.04730 1.86333 A11 1.91063 -0.00943 0.00000 -0.00111 -0.00358 1.90705 A12 1.91063 -0.02404 0.00000 -0.03159 -0.03134 1.87929 A13 1.91063 -0.02404 0.00000 -0.03159 -0.03133 1.87930 D1 3.14159 0.00002 0.00000 0.00005 0.00005 -3.14155 D2 1.04720 0.02358 0.00000 0.03361 0.03566 1.08286 D3 -1.04720 -0.02355 0.00000 -0.03353 -0.03558 -1.08278 D4 1.04720 0.02355 0.00000 0.03353 0.03558 1.08278 D5 -1.04720 -0.02358 0.00000 -0.03361 -0.03566 -1.08286 D6 -3.14159 -0.00002 0.00000 -0.00005 -0.00005 3.14155 Item Value Threshold Converged? Maximum Force 0.234171 0.000450 NO RMS Force 0.051622 0.000300 NO Maximum Displacement 0.711267 0.001800 NO RMS Displacement 0.356912 0.001200 NO Predicted change in Energy=-7.097815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.062666 -6.155792 2.379835 2 8 0 -3.570655 -5.101984 3.791624 3 14 0 -4.062159 -3.352386 3.999147 4 17 0 -3.176266 -8.090550 2.710411 5 17 0 -3.326385 -5.411664 0.493830 6 17 0 -6.198818 -6.427110 2.252868 7 17 0 -6.198217 -3.106261 4.171067 8 17 0 -3.325785 -2.090672 2.412111 9 17 0 -3.175286 -2.672289 5.840125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.829135 0.000000 3 Si 3.237477 1.829135 0.000000 4 Cl 2.153665 3.202513 4.989574 0.000000 5 Cl 2.157047 3.321298 4.131494 3.480259 0.000000 6 Cl 2.157053 3.321291 4.131432 3.480259 3.517984 7 Cl 4.131432 3.321291 2.157053 6.009063 5.204265 8 Cl 4.131494 3.321298 2.157047 6.009149 3.835204 9 Cl 4.989574 3.202513 2.153665 6.257209 6.009149 6 7 8 9 6 Cl 0.000000 7 Cl 3.835039 0.000000 8 Cl 5.204265 3.517984 0.000000 9 Cl 6.009063 3.480259 3.480259 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000005 0.169582 1.618739 2 8 0 -0.000006 1.021298 0.000000 3 14 0 0.000005 0.169582 -1.618739 4 17 0 -0.000106 1.705349 3.128604 5 17 0 1.759044 -1.042573 1.917602 6 17 0 -1.758941 -1.042737 1.917520 7 17 0 -1.758941 -1.042737 -1.917520 8 17 0 1.759044 -1.042573 -1.917602 9 17 0 -0.000106 1.705349 -3.128604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6266098 0.2939527 0.2841941 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 226.2822564021 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1832. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645266. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.886712210 A.U. after 15 cycles Convg = 0.3249D-08 -V/T = 2.5487 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1832. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.016326987 0.009983166 0.032427566 2 8 -0.033580789 0.023757381 -0.041119034 3 14 0.016319199 -0.033082201 0.007552011 4 17 -0.001005784 0.006617983 0.002177713 5 17 -0.001455772 0.001615615 0.003926412 6 17 0.002930978 0.003165447 0.001240095 7 17 0.002929925 -0.002656604 -0.002122856 8 17 -0.001456825 -0.004208015 0.000562548 9 17 -0.001007920 -0.005192772 -0.004644453 ------------------------------------------------------------------- Cartesian Forces: Max 0.041119034 RMS 0.015393737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047534022 RMS 0.014752950 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.02D-02 DEPred=-7.10D-02 R= 4.26D-01 Trust test= 4.26D-01 RLast= 3.07D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.14861 0.15797 0.16097 Eigenvalues --- 0.16097 0.20978 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21734 0.23889 0.24881 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.90255 RFO step: Lambda=-5.96059957D-02 EMin= 1.29671033D-02 Quartic linear search produced a step of 0.83843. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.24491624 RMS(Int)= 0.02856919 Iteration 2 RMS(Cart)= 0.09628197 RMS(Int)= 0.00310612 Iteration 3 RMS(Cart)= 0.00465049 RMS(Int)= 0.00144984 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00144984 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144984 ClnCor: largest displacement from symmetrization is 3.76D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45656 -0.04753 -0.00137 -0.18814 -0.18951 3.26706 R2 4.06984 -0.00602 -0.01004 -0.02733 -0.03737 4.03247 R3 4.07623 -0.00337 -0.00468 -0.01519 -0.01987 4.05636 R4 4.07624 -0.00337 -0.00467 -0.01519 -0.01986 4.05638 R5 3.45656 -0.04753 -0.00137 -0.18814 -0.18951 3.26706 R6 4.07624 -0.00337 -0.00467 -0.01519 -0.01986 4.05638 R7 4.07623 -0.00337 -0.00468 -0.01519 -0.01987 4.05636 R8 4.06984 -0.00602 -0.01004 -0.02733 -0.03737 4.03247 A1 1.86333 -0.00699 -0.03966 -0.03095 -0.07033 1.79300 A2 1.96523 -0.00495 0.04578 -0.01779 0.02611 1.99134 A3 1.96522 -0.00494 0.04577 -0.01777 0.02612 1.99134 A4 1.87930 0.00757 -0.02627 0.02422 -0.00178 1.87752 A5 1.87929 0.00757 -0.02628 0.02422 -0.00179 1.87751 A6 1.90705 0.00274 -0.00300 0.02081 0.01471 1.92176 A7 2.17288 0.02799 0.21945 0.10197 0.32142 2.49430 A8 1.96522 -0.00494 0.04577 -0.01777 0.02612 1.99134 A9 1.96523 -0.00495 0.04578 -0.01779 0.02611 1.99134 A10 1.86333 -0.00699 -0.03966 -0.03095 -0.07033 1.79300 A11 1.90705 0.00274 -0.00300 0.02081 0.01471 1.92176 A12 1.87929 0.00757 -0.02628 0.02422 -0.00179 1.87751 A13 1.87930 0.00757 -0.02627 0.02422 -0.00178 1.87752 D1 -3.14155 0.00000 0.00004 0.00010 0.00014 -3.14141 D2 1.08286 -0.00204 0.02990 0.00008 0.03237 1.11523 D3 -1.08278 0.00204 -0.02983 0.00014 -0.03209 -1.11488 D4 1.08278 -0.00204 0.02983 -0.00014 0.03209 1.11488 D5 -1.08286 0.00204 -0.02990 -0.00008 -0.03237 -1.11523 D6 3.14155 0.00000 -0.00004 -0.00010 -0.00014 3.14141 Item Value Threshold Converged? Maximum Force 0.047534 0.000450 NO RMS Force 0.014753 0.000300 NO Maximum Displacement 0.783705 0.001800 NO RMS Displacement 0.335670 0.001200 NO Predicted change in Energy=-7.544559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.109983 -6.139932 2.311698 2 8 0 -3.792215 -4.945164 3.520202 3 14 0 -4.109469 -3.301276 3.951372 4 17 0 -3.057259 -7.844202 3.047042 5 17 0 -3.306429 -5.666236 0.378431 6 17 0 -6.179715 -6.681863 2.138034 7 17 0 -6.179027 -2.879508 4.334363 8 17 0 -3.305741 -1.863520 2.574968 9 17 0 -3.056398 -3.087008 5.794908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.728851 0.000000 3 Si 3.278185 1.728851 0.000000 4 Cl 2.133892 3.027947 4.750067 0.000000 5 Cl 2.146534 3.259855 4.359336 3.453564 0.000000 6 Cl 2.146542 3.259856 4.359183 3.453558 3.519016 7 Cl 4.359183 3.259856 2.146542 6.004233 5.627350 8 Cl 4.359336 3.259855 2.146534 6.004428 4.391517 9 Cl 4.750067 3.027947 2.133892 5.493784 6.004428 6 7 8 9 6 Cl 0.000000 7 Cl 4.391100 0.000000 8 Cl 5.627350 3.519016 0.000000 9 Cl 6.004233 3.453558 3.453564 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000024 0.059015 1.639093 2 8 0 0.000046 0.608835 0.000000 3 14 0 0.000024 0.059015 -1.639093 4 17 0 -0.000291 1.882823 2.746892 5 17 0 1.759638 -1.037109 2.195759 6 17 0 -1.759378 -1.037570 2.195550 7 17 0 -1.759378 -1.037570 -2.195550 8 17 0 1.759638 -1.037109 -2.195759 9 17 0 -0.000291 1.882823 -2.746892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6033610 0.2876486 0.2830625 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 227.2290455372 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1834. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.906432615 A.U. after 13 cycles Convg = 0.9146D-08 -V/T = 2.5457 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1834. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.012752755 0.004623776 0.023495538 2 8 -0.022877864 0.016182868 -0.028009142 3 14 0.012747819 -0.022666247 0.007732188 4 17 0.001213548 -0.001783151 0.000951509 5 17 -0.002029450 0.004774503 0.001320385 6 17 -0.000494119 0.005316907 0.000380782 7 17 -0.000495620 -0.002986279 -0.004415331 8 17 -0.002030952 -0.003528765 -0.003475775 9 17 0.001213883 0.000066388 0.002019846 ------------------------------------------------------------------- Cartesian Forces: Max 0.028009142 RMS 0.010831448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029318378 RMS 0.010571204 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.97D-02 DEPred=-7.54D-03 R= 2.61D+00 SS= 1.41D+00 RLast= 4.44D-01 DXNew= 5.0454D-01 1.3306D+00 Trust test= 2.61D+00 RLast= 4.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.06838 0.14253 0.16507 Eigenvalues --- 0.16611 0.16611 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21243 0.21693 0.23889 0.24860 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27559 Eigenvalues --- 0.53540 RFO step: Lambda=-1.20405328D-02 EMin= 1.29670997D-02 Quartic linear search produced a step of 0.78783. Iteration 1 RMS(Cart)= 0.14327611 RMS(Int)= 0.03487626 Iteration 2 RMS(Cart)= 0.14104355 RMS(Int)= 0.00644201 Iteration 3 RMS(Cart)= 0.01044768 RMS(Int)= 0.00081113 Iteration 4 RMS(Cart)= 0.00000568 RMS(Int)= 0.00081112 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081112 ClnCor: largest displacement from symmetrization is 1.29D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26706 -0.02932 -0.14930 -0.06478 -0.21408 3.05297 R2 4.03247 0.00235 -0.02944 0.03199 0.00255 4.03502 R3 4.05636 -0.00090 -0.01565 0.00122 -0.01443 4.04193 R4 4.05638 -0.00090 -0.01565 0.00122 -0.01443 4.04195 R5 3.26706 -0.02932 -0.14930 -0.06478 -0.21408 3.05297 R6 4.05638 -0.00090 -0.01565 0.00122 -0.01443 4.04195 R7 4.05636 -0.00090 -0.01565 0.00122 -0.01443 4.04193 R8 4.03247 0.00235 -0.02944 0.03199 0.00255 4.03502 A1 1.79300 0.00723 -0.05541 0.06373 0.00825 1.80125 A2 1.99134 -0.01101 0.02057 -0.04423 -0.02474 1.96660 A3 1.99134 -0.01101 0.02057 -0.04423 -0.02474 1.96660 A4 1.87752 0.00778 -0.00140 0.03363 0.03216 1.90968 A5 1.87751 0.00778 -0.00141 0.03364 0.03216 1.90967 A6 1.92176 0.00218 0.01159 -0.02486 -0.01507 1.90669 A7 2.49430 0.01239 0.25322 0.13257 0.38579 2.88009 A8 1.99134 -0.01101 0.02057 -0.04423 -0.02474 1.96660 A9 1.99134 -0.01101 0.02057 -0.04423 -0.02474 1.96660 A10 1.79300 0.00723 -0.05541 0.06373 0.00825 1.80125 A11 1.92176 0.00218 0.01159 -0.02486 -0.01507 1.90669 A12 1.87751 0.00778 -0.00141 0.03364 0.03216 1.90967 A13 1.87752 0.00778 -0.00140 0.03363 0.03216 1.90968 D1 -3.14141 0.00000 0.00011 0.00010 0.00022 -3.14119 D2 1.11523 -0.00850 0.02551 -0.05797 -0.03118 1.08405 D3 -1.11488 0.00850 -0.02528 0.05818 0.03162 -1.08326 D4 1.11488 -0.00850 0.02528 -0.05818 -0.03162 1.08326 D5 -1.11523 0.00850 -0.02551 0.05797 0.03118 -1.08405 D6 3.14141 0.00000 -0.00011 -0.00010 -0.00022 3.14119 Item Value Threshold Converged? Maximum Force 0.029318 0.000450 NO RMS Force 0.010571 0.000300 NO Maximum Displacement 0.747372 0.001800 NO RMS Displacement 0.266773 0.001200 NO Predicted change in Energy=-1.029658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.129208 -6.094012 2.306819 2 8 0 -4.007283 -4.793015 3.256863 3 14 0 -4.128707 -3.319988 3.909160 4 17 0 -2.976165 -7.563361 3.341594 5 17 0 -3.296258 -5.776332 0.362557 6 17 0 -6.144185 -6.782994 2.106583 7 17 0 -6.143465 -2.801744 4.406245 8 17 0 -3.295538 -1.794763 2.662403 9 17 0 -2.975427 -3.482500 5.698794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.615563 0.000000 3 Si 3.203546 1.615563 0.000000 4 Cl 2.135241 2.957229 4.433588 0.000000 5 Cl 2.138898 3.138388 4.393745 3.488638 0.000000 6 Cl 2.138907 3.138393 4.393615 3.488635 3.487934 7 Cl 4.393615 3.138393 2.138907 5.817067 5.771151 8 Cl 4.393745 3.138388 2.138898 5.817218 4.598064 9 Cl 4.433588 2.957229 2.135241 4.712729 5.817218 6 7 8 9 6 Cl 0.000000 7 Cl 4.597695 0.000000 8 Cl 5.771151 3.487934 0.000000 9 Cl 5.817067 3.488635 3.488638 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000028 -0.000032 1.601773 2 8 0 0.000117 0.210601 0.000000 3 14 0 0.000028 -0.000032 -1.601773 4 17 0 0.000028 1.997428 2.356365 5 17 0 1.743928 -1.023520 2.299032 6 17 0 -1.744006 -1.023435 2.298847 7 17 0 -1.744006 -1.023435 -2.298847 8 17 0 1.743928 -1.023520 -2.299032 9 17 0 0.000028 1.997428 -2.356365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5933897 0.2978838 0.2977362 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 231.3741771740 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1846. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.916660302 A.U. after 13 cycles Convg = 0.6443D-08 -V/T = 2.5410 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1846. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.005929393 -0.024673849 -0.004558649 2 8 -0.010230186 0.007237954 -0.012527377 3 14 0.005936799 0.016275406 0.019094591 4 17 0.001477808 -0.004614064 -0.000250529 5 17 -0.000384022 0.003076453 -0.000724175 6 17 -0.001911713 0.002536532 0.000212259 7 17 -0.001912434 -0.001450713 -0.002090866 8 17 -0.000384742 -0.000909729 -0.003026686 9 17 0.001479099 0.002522011 0.003871433 ------------------------------------------------------------------- Cartesian Forces: Max 0.024673849 RMS 0.008007099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021808545 RMS 0.008413512 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.02D-02 DEPred=-1.03D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 5.02D-01 DXNew= 8.4853D-01 1.5074D+00 Trust test= 9.93D-01 RLast= 5.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.06785 0.14915 0.16594 Eigenvalues --- 0.16594 0.16817 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21245 0.21678 0.23889 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25180 0.28262 Eigenvalues --- 0.61447 RFO step: Lambda=-5.82709190D-03 EMin= 1.29671017D-02 Quartic linear search produced a step of -0.10492. Iteration 1 RMS(Cart)= 0.05251920 RMS(Int)= 0.00141587 Iteration 2 RMS(Cart)= 0.00137880 RMS(Int)= 0.00080921 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00080921 ClnCor: largest displacement from symmetrization is 6.91D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05297 0.02181 0.02246 0.01272 0.03518 3.08815 R2 4.03502 0.00385 -0.00027 0.01034 0.01008 4.04510 R3 4.04193 0.00097 0.00151 -0.00097 0.00055 4.04248 R4 4.04195 0.00096 0.00151 -0.00097 0.00054 4.04249 R5 3.05297 0.02181 0.02246 0.01272 0.03518 3.08815 R6 4.04195 0.00096 0.00151 -0.00097 0.00054 4.04249 R7 4.04193 0.00097 0.00151 -0.00097 0.00055 4.04248 R8 4.03502 0.00385 -0.00027 0.01034 0.01008 4.04510 A1 1.80125 0.01356 -0.00087 0.05267 0.05190 1.85315 A2 1.96660 -0.00879 0.00260 -0.04371 -0.04196 1.92464 A3 1.96660 -0.00879 0.00260 -0.04370 -0.04195 1.92464 A4 1.90968 0.00165 -0.00337 0.02586 0.02259 1.93227 A5 1.90967 0.00165 -0.00337 0.02587 0.02260 1.93226 A6 1.90669 0.00174 0.00158 -0.00959 -0.00974 1.89695 A7 2.88009 0.00999 -0.04048 0.09943 0.05895 2.93904 A8 1.96660 -0.00879 0.00260 -0.04370 -0.04195 1.92464 A9 1.96660 -0.00879 0.00260 -0.04371 -0.04196 1.92464 A10 1.80125 0.01356 -0.00087 0.05267 0.05190 1.85315 A11 1.90669 0.00174 0.00158 -0.00959 -0.00974 1.89695 A12 1.90967 0.00165 -0.00337 0.02587 0.02260 1.93226 A13 1.90968 0.00165 -0.00337 0.02586 0.02259 1.93227 D1 -3.14119 0.00000 -0.00002 0.00004 0.00002 -3.14117 D2 1.08405 -0.00577 0.00327 -0.04085 -0.03610 1.04795 D3 -1.08326 0.00577 -0.00332 0.04095 0.03615 -1.04711 D4 1.08326 -0.00577 0.00332 -0.04095 -0.03615 1.04711 D5 -1.08405 0.00577 -0.00327 0.04085 0.03610 -1.04795 D6 3.14119 0.00000 0.00002 -0.00004 -0.00002 3.14117 Item Value Threshold Converged? Maximum Force 0.021809 0.000450 NO RMS Force 0.008414 0.000300 NO Maximum Displacement 0.128837 0.001800 NO RMS Displacement 0.052546 0.001200 NO Predicted change in Energy=-3.023245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.112101 -6.126936 2.315762 2 8 0 -4.016403 -4.786581 3.245727 3 14 0 -4.111592 -3.311289 3.942145 4 17 0 -2.966261 -7.631539 3.318396 5 17 0 -3.312236 -5.737947 0.370248 6 17 0 -6.150662 -6.741288 2.108438 7 17 0 -6.149954 -2.824187 4.371046 8 17 0 -3.311527 -1.820600 2.632998 9 17 0 -2.965501 -3.428343 5.746259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.634180 0.000000 3 Si 3.251614 1.634180 0.000000 4 Cl 2.140573 3.033457 4.512804 0.000000 5 Cl 2.139187 3.109554 4.391593 3.520933 0.000000 6 Cl 2.139192 3.109561 4.391490 3.520931 3.476300 7 Cl 4.391490 3.109561 2.139192 5.861279 5.705175 8 Cl 4.391593 3.109554 2.139187 5.861398 4.523897 9 Cl 4.512804 3.033457 2.140573 4.854006 5.861398 6 7 8 9 6 Cl 0.000000 7 Cl 4.523612 0.000000 8 Cl 5.705175 3.476300 0.000000 9 Cl 5.861279 3.520931 3.520933 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000020 0.029877 1.625807 2 8 0 0.000093 0.195096 0.000000 3 14 0 0.000020 0.029877 -1.625807 4 17 0 0.000020 2.014854 2.427003 5 17 0 1.738121 -1.042715 2.261949 6 17 0 -1.738179 -1.042649 2.261806 7 17 0 -1.738179 -1.042649 -2.261806 8 17 0 1.738121 -1.042715 -2.261949 9 17 0 0.000020 2.014854 -2.427003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5881714 0.2976216 0.2951768 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 230.5650181577 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.920585591 A.U. after 12 cycles Convg = 0.6219D-08 -V/T = 2.5422 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.003041236 -0.007444620 0.000668460 2 8 -0.005010553 0.003543865 -0.006133684 3 14 0.003043150 0.003139805 0.006782270 4 17 -0.000246371 -0.001117475 -0.001047557 5 17 0.001102042 0.000965059 -0.000699406 6 17 -0.001392669 0.000083296 0.000828745 7 17 -0.001392821 -0.000759124 0.000342143 8 17 0.001101890 0.000123361 -0.001185591 9 17 -0.000245904 0.001465834 0.000444621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444620 RMS 0.002860158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006580933 RMS 0.002948527 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.93D-03 DEPred=-3.02D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 1.4270D+00 4.8407D-01 Trust test= 1.30D+00 RLast= 1.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.05157 0.15756 0.16308 Eigenvalues --- 0.16308 0.18141 0.21023 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21869 0.22961 0.23889 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25577 Eigenvalues --- 0.59360 RFO step: Lambda=-6.50017554D-04 EMin= 1.29671001D-02 Quartic linear search produced a step of 0.47003. Iteration 1 RMS(Cart)= 0.03160738 RMS(Int)= 0.00133512 Iteration 2 RMS(Cart)= 0.00214869 RMS(Int)= 0.00071590 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00071590 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08815 0.00616 0.01654 -0.02003 -0.00349 3.08466 R2 4.04510 0.00016 0.00474 -0.00644 -0.00171 4.04339 R3 4.04248 0.00122 0.00026 0.00506 0.00532 4.04780 R4 4.04249 0.00122 0.00025 0.00506 0.00531 4.04780 R5 3.08815 0.00616 0.01654 -0.02003 -0.00349 3.08466 R6 4.04249 0.00122 0.00025 0.00506 0.00531 4.04780 R7 4.04248 0.00122 0.00026 0.00506 0.00532 4.04780 R8 4.04510 0.00016 0.00474 -0.00644 -0.00171 4.04339 A1 1.85315 0.00542 0.02440 0.01497 0.03951 1.89266 A2 1.92464 -0.00304 -0.01972 -0.01134 -0.03170 1.89295 A3 1.92464 -0.00304 -0.01972 -0.01134 -0.03169 1.89295 A4 1.93227 -0.00083 0.01062 -0.00314 0.00762 1.93989 A5 1.93226 -0.00083 0.01062 -0.00314 0.00762 1.93989 A6 1.89695 0.00222 -0.00458 0.01344 0.00736 1.90431 A7 2.93904 0.00658 0.02771 0.07464 0.10235 3.04139 A8 1.92464 -0.00304 -0.01972 -0.01134 -0.03169 1.89295 A9 1.92464 -0.00304 -0.01972 -0.01134 -0.03170 1.89295 A10 1.85315 0.00542 0.02440 0.01497 0.03951 1.89266 A11 1.89695 0.00222 -0.00458 0.01344 0.00736 1.90431 A12 1.93226 -0.00083 0.01062 -0.00314 0.00762 1.93989 A13 1.93227 -0.00083 0.01062 -0.00314 0.00762 1.93989 D1 -3.14117 0.00000 0.00001 0.00002 0.00003 -3.14114 D2 1.04795 -0.00056 -0.01697 0.00112 -0.01447 1.03348 D3 -1.04711 0.00056 0.01699 -0.00107 0.01454 -1.03257 D4 1.04711 -0.00056 -0.01699 0.00107 -0.01454 1.03257 D5 -1.04795 0.00056 0.01697 -0.00112 0.01447 -1.03348 D6 3.14117 0.00000 -0.00001 -0.00002 -0.00003 3.14114 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.002949 0.000300 NO Maximum Displacement 0.101071 0.001800 NO RMS Displacement 0.031876 0.001200 NO Predicted change in Energy=-7.354267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.107610 -6.133999 2.319034 2 8 0 -4.060128 -4.755679 3.192242 3 14 0 -4.107099 -3.310596 3.949898 4 17 0 -2.956921 -7.621637 3.339343 5 17 0 -3.302607 -5.733237 0.374932 6 17 0 -6.152255 -6.740607 2.119955 7 17 0 -6.151549 -2.834504 4.376210 8 17 0 -3.301900 -1.827013 2.631257 9 17 0 -2.956167 -3.451438 5.748147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.632334 0.000000 3 Si 3.260571 1.632334 0.000000 4 Cl 2.139669 3.074479 4.503417 0.000000 5 Cl 2.142003 3.076800 4.392810 3.531755 0.000000 6 Cl 2.142004 3.076806 4.392759 3.531754 3.490043 7 Cl 4.392759 3.076806 2.142004 5.847853 5.703451 8 Cl 4.392810 3.076800 2.142003 5.847911 4.511052 9 Cl 4.503417 3.074479 2.139669 4.815900 5.847911 6 7 8 9 6 Cl 0.000000 7 Cl 4.510912 0.000000 8 Cl 5.703451 3.490043 0.000000 9 Cl 5.847853 3.531754 3.531755 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000009 0.033071 1.630286 2 8 0 0.000047 0.114819 0.000000 3 14 0 0.000009 0.033071 -1.630286 4 17 0 0.000009 2.026415 2.407950 5 17 0 1.745008 -1.040348 2.255526 6 17 0 -1.745035 -1.040318 2.255456 7 17 0 -1.745035 -1.040318 -2.255456 8 17 0 1.745008 -1.040348 -2.255526 9 17 0 0.000009 2.026415 -2.407950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5844004 0.2987324 0.2964695 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 230.6749322241 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921369813 A.U. after 11 cycles Convg = 0.6378D-08 -V/T = 2.5423 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000436348 -0.003207717 -0.002565559 2 8 -0.000316310 0.000222929 -0.000385842 3 14 -0.000435076 0.003825204 0.001496819 4 17 -0.000234386 -0.000322427 -0.000568881 5 17 0.001129907 -0.000649775 -0.000283615 6 17 -0.000301963 -0.001155841 0.000593301 7 17 -0.000301742 0.000063657 0.001297712 8 17 0.001130128 0.000570026 0.000420971 9 17 -0.000234209 0.000653944 -0.000004907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825204 RMS 0.001254688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006011956 RMS 0.002168687 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -7.84D-04 DEPred=-7.35D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1289D-01 Trust test= 1.07D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.05797 0.16107 0.16107 Eigenvalues --- 0.16240 0.17056 0.19307 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21547 0.23147 0.23889 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25949 Eigenvalues --- 0.57233 RFO step: Lambda=-3.05119674D-04 EMin= 1.29671015D-02 Quartic linear search produced a step of 0.03743. Iteration 1 RMS(Cart)= 0.01379123 RMS(Int)= 0.00002622 Iteration 2 RMS(Cart)= 0.00002499 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 ClnCor: largest displacement from symmetrization is 6.72D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08466 0.00601 -0.00013 0.01555 0.01542 3.10009 R2 4.04339 -0.00017 -0.00006 -0.00151 -0.00157 4.04182 R3 4.04780 0.00056 0.00020 0.00284 0.00304 4.05084 R4 4.04780 0.00056 0.00020 0.00284 0.00303 4.05084 R5 3.08466 0.00601 -0.00013 0.01555 0.01542 3.10009 R6 4.04780 0.00056 0.00020 0.00284 0.00303 4.05084 R7 4.04780 0.00056 0.00020 0.00284 0.00304 4.05084 R8 4.04339 -0.00017 -0.00006 -0.00151 -0.00157 4.04182 A1 1.89266 0.00055 0.00148 0.00478 0.00627 1.89893 A2 1.89295 0.00151 -0.00119 -0.00012 -0.00131 1.89164 A3 1.89295 0.00150 -0.00119 -0.00012 -0.00131 1.89164 A4 1.93989 -0.00222 0.00029 -0.00656 -0.00626 1.93362 A5 1.93989 -0.00222 0.00029 -0.00656 -0.00626 1.93362 A6 1.90431 0.00106 0.00028 0.00878 0.00903 1.91334 A7 3.04139 0.00361 0.00383 -0.00022 0.00361 3.04500 A8 1.89295 0.00150 -0.00119 -0.00012 -0.00131 1.89164 A9 1.89295 0.00151 -0.00119 -0.00012 -0.00131 1.89164 A10 1.89266 0.00055 0.00148 0.00478 0.00627 1.89893 A11 1.90431 0.00106 0.00028 0.00878 0.00903 1.91334 A12 1.93989 -0.00222 0.00029 -0.00656 -0.00626 1.93362 A13 1.93989 -0.00222 0.00029 -0.00656 -0.00626 1.93362 D1 -3.14114 0.00000 0.00000 -0.00003 -0.00003 -3.14117 D2 1.03348 0.00147 -0.00054 0.00515 0.00463 1.03811 D3 -1.03257 -0.00147 0.00054 -0.00520 -0.00468 -1.03725 D4 1.03257 0.00147 -0.00054 0.00520 0.00468 1.03725 D5 -1.03348 -0.00147 0.00054 -0.00515 -0.00463 -1.03811 D6 3.14114 0.00000 0.00000 0.00003 0.00003 3.14117 Item Value Threshold Converged? Maximum Force 0.006012 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.032745 0.001800 NO RMS Displacement 0.013790 0.001200 NO Predicted change in Energy=-1.537718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.108990 -6.140210 2.313197 2 8 0 -4.062983 -4.753663 3.188753 3 14 0 -4.108477 -3.302435 3.952361 4 17 0 -2.960761 -7.633533 3.326202 5 17 0 -3.293648 -5.740879 0.371338 6 17 0 -6.154572 -6.752240 2.123262 7 17 0 -6.153863 -2.831555 4.387941 8 17 0 -3.292939 -1.820084 2.636080 9 17 0 -2.960002 -3.434110 5.751886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.640496 0.000000 3 Si 3.277167 1.640496 0.000000 4 Cl 2.138837 3.086655 4.524128 0.000000 5 Cl 2.143610 3.082904 4.408364 3.524794 0.000000 6 Cl 2.143610 3.082909 4.408317 3.524793 3.503851 7 Cl 4.408317 3.082909 2.143610 5.863632 5.725215 8 Cl 4.408364 3.082904 2.143610 5.863685 4.527879 9 Cl 4.524128 3.086655 2.138837 4.849649 5.863685 6 7 8 9 6 Cl 0.000000 7 Cl 4.527752 0.000000 8 Cl 5.725215 3.503851 0.000000 9 Cl 5.863632 3.524793 3.524794 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000008 0.030258 1.638583 2 8 0 0.000042 0.109454 0.000000 3 14 0 0.000008 0.030258 -1.638583 4 17 0 0.000008 2.019340 2.424825 5 17 0 1.751914 -1.035020 2.263939 6 17 0 -1.751938 -1.034993 2.263876 7 17 0 -1.751938 -1.034993 -2.263876 8 17 0 1.751914 -1.035020 -2.263939 9 17 0 0.000008 2.019340 -2.424825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5845358 0.2959476 0.2949186 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 230.1500972254 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921558168 A.U. after 11 cycles Convg = 0.3869D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000555434 0.001214033 -0.000207752 2 8 -0.000325921 0.000229667 -0.000397506 3 14 -0.000555731 -0.000426474 -0.001155347 4 17 0.000000462 -0.000258424 -0.000148399 5 17 0.000504470 -0.000629271 0.000104368 6 17 0.000213411 -0.000732068 0.000282507 7 17 0.000213565 0.000121000 0.000775259 8 17 0.000504624 0.000223869 0.000597161 9 17 0.000000555 0.000257668 0.000149708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214033 RMS 0.000501515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003256511 RMS 0.001089310 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.88D-04 DEPred=-1.54D-04 R= 1.22D+00 SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.4270D+00 9.5950D-02 Trust test= 1.22D+00 RLast= 3.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.04724 0.14884 0.16081 Eigenvalues --- 0.16081 0.16228 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21350 0.21863 0.23600 0.23889 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.33516 Eigenvalues --- 0.44502 RFO step: Lambda=-1.74641006D-04 EMin= 1.29670999D-02 Quartic linear search produced a step of 0.30794. Iteration 1 RMS(Cart)= 0.02843892 RMS(Int)= 0.00028138 Iteration 2 RMS(Cart)= 0.00060001 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 5.44D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10009 0.00032 0.00475 -0.00501 -0.00026 3.09982 R2 4.04182 0.00011 -0.00048 0.00066 0.00018 4.04199 R3 4.05084 -0.00002 0.00094 0.00006 0.00100 4.05183 R4 4.05084 -0.00002 0.00093 0.00006 0.00100 4.05183 R5 3.10009 0.00032 0.00475 -0.00501 -0.00026 3.09982 R6 4.05084 -0.00002 0.00093 0.00006 0.00100 4.05183 R7 4.05084 -0.00002 0.00094 0.00006 0.00100 4.05183 R8 4.04182 0.00011 -0.00048 0.00066 0.00018 4.04199 A1 1.89893 -0.00027 0.00193 0.00582 0.00776 1.90669 A2 1.89164 0.00146 -0.00040 -0.00072 -0.00112 1.89052 A3 1.89164 0.00146 -0.00040 -0.00072 -0.00112 1.89052 A4 1.93362 -0.00143 -0.00193 -0.00543 -0.00736 1.92627 A5 1.93362 -0.00143 -0.00193 -0.00543 -0.00735 1.92627 A6 1.91334 0.00034 0.00278 0.00665 0.00944 1.92278 A7 3.04500 0.00326 0.00111 0.04123 0.04234 3.08735 A8 1.89164 0.00146 -0.00040 -0.00072 -0.00112 1.89052 A9 1.89164 0.00146 -0.00040 -0.00072 -0.00112 1.89052 A10 1.89893 -0.00027 0.00193 0.00582 0.00776 1.90669 A11 1.91334 0.00034 0.00278 0.00665 0.00944 1.92278 A12 1.93362 -0.00143 -0.00193 -0.00543 -0.00735 1.92627 A13 1.93362 -0.00143 -0.00193 -0.00543 -0.00736 1.92627 D1 -3.14117 0.00000 -0.00001 -0.00002 -0.00002 -3.14119 D2 1.03811 0.00102 0.00143 0.00356 0.00498 1.04309 D3 -1.03725 -0.00102 -0.00144 -0.00359 -0.00503 -1.04228 D4 1.03725 0.00102 0.00144 0.00359 0.00503 1.04228 D5 -1.03811 -0.00102 -0.00143 -0.00356 -0.00498 -1.04309 D6 3.14117 0.00000 0.00001 0.00002 0.00002 3.14119 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.057183 0.001800 NO RMS Displacement 0.028310 0.001200 NO Predicted change in Energy=-9.748723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.113672 -6.137913 2.306883 2 8 0 -4.087717 -4.736179 3.158493 3 14 0 -4.113158 -3.298112 3.947217 4 17 0 -2.959397 -7.612369 3.340638 5 17 0 -3.280711 -5.763395 0.366975 6 17 0 -6.151828 -6.778387 2.125124 7 17 0 -6.151113 -2.820105 4.411520 8 17 0 -3.279995 -1.805059 2.653402 9 17 0 -2.958646 -3.457190 5.740766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.640357 0.000000 3 Si 3.279507 1.640357 0.000000 4 Cl 2.138930 3.094956 4.506874 0.000000 5 Cl 2.144138 3.082045 4.425914 3.516337 0.000000 6 Cl 2.144138 3.082048 4.425891 3.516336 3.516335 7 Cl 4.425891 3.082048 2.144138 5.856589 5.767191 8 Cl 4.425914 3.082045 2.144138 5.856615 4.571233 9 Cl 4.506874 3.094956 2.138930 4.798555 5.856615 6 7 8 9 6 Cl 0.000000 7 Cl 4.571170 0.000000 8 Cl 5.767191 3.516335 0.000000 9 Cl 5.856589 3.516336 3.516337 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000004 0.019008 1.639753 2 8 0 -0.000004 0.063495 0.000000 3 14 0 -0.000004 0.019008 -1.639753 4 17 0 -0.000809 2.018545 2.399277 5 17 0 1.758574 -1.023868 2.285617 6 17 0 -1.757761 -1.025270 2.285585 7 17 0 -1.757761 -1.025270 -2.285585 8 17 0 1.758574 -1.023868 -2.285617 9 17 0 -0.000809 2.018545 -2.399277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5847555 0.2945730 0.2944879 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.9953893017 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921697838 A.U. after 11 cycles Convg = 0.5925D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000824353 0.001162525 -0.000676380 2 8 0.000302408 -0.000214691 0.000371585 3 14 -0.000824563 0.000005274 -0.001344835 4 17 0.000237840 -0.000181962 0.000283605 5 17 -0.000010849 -0.000539992 0.000230345 6 17 0.000446150 -0.000378438 -0.000049478 7 17 0.000446260 0.000231823 0.000303024 8 17 -0.000010738 0.000070276 0.000582850 9 17 0.000237845 -0.000154815 0.000299286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344835 RMS 0.000508149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002033805 RMS 0.000818678 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.40D-04 DEPred=-9.75D-05 R= 1.43D+00 SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.4270D+00 1.4750D-01 Trust test= 1.43D+00 RLast= 4.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01297 0.01297 0.03768 0.12637 0.16040 Eigenvalues --- 0.16040 0.16209 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21482 0.22476 0.23889 0.24399 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30593 Eigenvalues --- 0.41312 RFO step: Lambda=-6.35065365D-05 EMin= 1.29670927D-02 Quartic linear search produced a step of 0.73012. Iteration 1 RMS(Cart)= 0.03292609 RMS(Int)= 0.00034389 Iteration 2 RMS(Cart)= 0.00059940 RMS(Int)= 0.00001184 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001184 ClnCor: largest displacement from symmetrization is 6.11D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09982 0.00006 -0.00019 -0.00061 -0.00080 3.09902 R2 4.04199 0.00039 0.00013 0.00231 0.00244 4.04443 R3 4.05183 -0.00031 0.00073 -0.00193 -0.00120 4.05063 R4 4.05183 -0.00031 0.00073 -0.00193 -0.00120 4.05063 R5 3.09982 0.00006 -0.00019 -0.00061 -0.00080 3.09902 R6 4.05183 -0.00031 0.00073 -0.00193 -0.00120 4.05063 R7 4.05183 -0.00031 0.00073 -0.00193 -0.00120 4.05063 R8 4.04199 0.00039 0.00013 0.00231 0.00244 4.04443 A1 1.90669 -0.00112 0.00566 -0.00598 -0.00032 1.90637 A2 1.89052 0.00139 -0.00082 0.00483 0.00400 1.89452 A3 1.89052 0.00139 -0.00082 0.00483 0.00400 1.89452 A4 1.92627 -0.00061 -0.00537 -0.00120 -0.00657 1.91969 A5 1.92627 -0.00061 -0.00537 -0.00121 -0.00658 1.91969 A6 1.92278 -0.00038 0.00689 -0.00109 0.00578 1.92856 A7 3.08735 0.00203 0.03091 0.00530 0.03621 3.12356 A8 1.89052 0.00139 -0.00082 0.00483 0.00400 1.89452 A9 1.89052 0.00139 -0.00082 0.00483 0.00400 1.89452 A10 1.90669 -0.00112 0.00566 -0.00598 -0.00032 1.90637 A11 1.92278 -0.00038 0.00689 -0.00109 0.00578 1.92856 A12 1.92627 -0.00061 -0.00537 -0.00121 -0.00658 1.91969 A13 1.92627 -0.00061 -0.00537 -0.00120 -0.00657 1.91969 D1 -3.14119 0.00000 -0.00002 -0.00001 -0.00003 -3.14122 D2 1.04309 0.00056 0.00364 0.00208 0.00574 1.04883 D3 -1.04228 -0.00056 -0.00368 -0.00210 -0.00580 -1.04808 D4 1.04228 0.00056 0.00368 0.00210 0.00580 1.04808 D5 -1.04309 -0.00056 -0.00364 -0.00208 -0.00574 -1.04883 D6 3.14119 0.00000 0.00002 0.00001 0.00003 3.14122 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.062972 0.001800 NO RMS Displacement 0.032837 0.001200 NO Predicted change in Energy=-6.259597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.119731 -6.133725 2.299408 2 8 0 -4.110931 -4.719766 3.130085 3 14 0 -4.119217 -3.293729 3.939856 4 17 0 -2.956865 -7.582618 3.361946 5 17 0 -3.270683 -5.791191 0.361265 6 17 0 -6.146725 -6.807945 2.122420 7 17 0 -6.146000 -2.802996 4.435771 8 17 0 -3.269959 -1.786227 2.674626 9 17 0 -2.956125 -3.490514 5.725641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639933 0.000000 3 Si 3.279733 1.639933 0.000000 4 Cl 2.140219 3.095408 4.481029 0.000000 5 Cl 2.143504 3.085503 4.445632 3.508815 0.000000 6 Cl 2.143502 3.085504 4.445624 3.508811 3.522367 7 Cl 4.445624 3.085504 2.143502 5.845381 5.813636 8 Cl 4.445632 3.085503 2.143504 5.845391 4.625081 9 Cl 4.481029 3.095408 2.140219 4.725714 5.845391 6 7 8 9 6 Cl 0.000000 7 Cl 4.625063 0.000000 8 Cl 5.813636 3.522367 0.000000 9 Cl 5.845381 3.508811 3.508815 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 0.005438 1.639866 2 8 0 0.000004 0.020227 0.000000 3 14 0 0.000001 0.005438 -1.639866 4 17 0 -0.000246 2.019841 2.362857 5 17 0 1.761305 -1.014328 2.312541 6 17 0 -1.761061 -1.014751 2.312532 7 17 0 -1.761061 -1.014751 -2.312532 8 17 0 1.761305 -1.014328 -2.312541 9 17 0 -0.000246 2.019841 -2.362857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5854915 0.2941197 0.2933428 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8842914854 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921776155 A.U. after 11 cycles Convg = 0.6604D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000411831 0.000255219 -0.000525942 2 8 0.000262734 -0.000186105 0.000322109 3 14 -0.000411818 0.000328179 -0.000483799 4 17 0.000292118 -0.000088751 0.000425728 5 17 -0.000333190 -0.000205004 0.000139845 6 17 0.000321518 0.000026544 -0.000261361 7 17 0.000321552 0.000213049 -0.000153631 8 17 -0.000333157 -0.000018618 0.000247505 9 17 0.000292075 -0.000324513 0.000289546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525942 RMS 0.000302398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000999802 RMS 0.000481875 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.83D-05 DEPred=-6.26D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.4270D+00 1.2611D-01 Trust test= 1.25D+00 RLast= 4.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01297 0.01297 0.03391 0.12586 0.16044 Eigenvalues --- 0.16044 0.16124 0.21232 0.21232 0.21232 Eigenvalues --- 0.21232 0.21363 0.22184 0.23889 0.24225 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27141 Eigenvalues --- 0.40107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.35898774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34227 -0.34227 Iteration 1 RMS(Cart)= 0.01673424 RMS(Int)= 0.00009147 Iteration 2 RMS(Cart)= 0.00012929 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000682 ClnCor: largest displacement from symmetrization is 1.41D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09902 0.00012 -0.00027 -0.00037 -0.00064 3.09838 R2 4.04443 0.00043 0.00083 0.00147 0.00230 4.04673 R3 4.05063 -0.00029 -0.00041 -0.00113 -0.00154 4.04910 R4 4.05063 -0.00029 -0.00041 -0.00113 -0.00154 4.04910 R5 3.09902 0.00012 -0.00027 -0.00037 -0.00064 3.09838 R6 4.05063 -0.00029 -0.00041 -0.00113 -0.00154 4.04910 R7 4.05063 -0.00029 -0.00041 -0.00113 -0.00154 4.04910 R8 4.04443 0.00043 0.00083 0.00147 0.00230 4.04673 A1 1.90637 -0.00100 -0.00011 -0.00373 -0.00384 1.90253 A2 1.89452 0.00063 0.00137 0.00170 0.00306 1.89758 A3 1.89452 0.00063 0.00137 0.00170 0.00306 1.89758 A4 1.91969 0.00022 -0.00225 0.00157 -0.00068 1.91901 A5 1.91969 0.00022 -0.00225 0.00157 -0.00068 1.91901 A6 1.92856 -0.00069 0.00198 -0.00285 -0.00089 1.92767 A7 3.12356 0.00090 0.01239 0.00226 0.01466 3.13821 A8 1.89452 0.00063 0.00137 0.00170 0.00306 1.89758 A9 1.89452 0.00063 0.00137 0.00170 0.00306 1.89758 A10 1.90637 -0.00100 -0.00011 -0.00373 -0.00384 1.90253 A11 1.92856 -0.00069 0.00198 -0.00285 -0.00089 1.92767 A12 1.91969 0.00022 -0.00225 0.00157 -0.00068 1.91901 A13 1.91969 0.00022 -0.00225 0.00157 -0.00068 1.91901 D1 -3.14122 0.00000 -0.00001 0.00000 -0.00001 -3.14123 D2 1.04883 -0.00005 0.00196 -0.00073 0.00125 1.05008 D3 -1.04808 0.00005 -0.00198 0.00072 -0.00128 -1.04936 D4 1.04808 -0.00005 0.00198 -0.00072 0.00128 1.04936 D5 -1.04883 0.00005 -0.00196 0.00073 -0.00125 -1.05008 D6 3.14122 0.00000 0.00001 0.00000 0.00001 3.14123 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.040223 0.001800 NO RMS Displacement 0.016767 0.001200 NO Predicted change in Energy=-1.625519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.122335 -6.131644 2.296359 2 8 0 -4.120477 -4.713017 3.118403 3 14 0 -4.121821 -3.292126 3.936530 4 17 0 -2.954211 -7.565081 3.376402 5 17 0 -3.269310 -5.804595 0.358188 6 17 0 -6.143377 -6.820657 2.118128 7 17 0 -6.142648 -2.792927 4.444638 8 17 0 -3.268581 -1.776865 2.684698 9 17 0 -2.953478 -3.511798 5.717672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639592 0.000000 3 Si 3.279180 1.639592 0.000000 4 Cl 2.141436 3.092089 4.464885 0.000000 5 Cl 2.142689 3.087850 4.454638 3.508306 0.000000 6 Cl 2.142689 3.087850 4.454638 3.508305 3.519948 7 Cl 4.454638 3.087850 2.142689 5.837869 5.833120 8 Cl 4.454638 3.087850 2.142689 5.837870 4.651372 9 Cl 4.464885 3.092089 2.141436 4.680881 5.837870 6 7 8 9 6 Cl 0.000000 7 Cl 4.651371 0.000000 8 Cl 5.833120 3.519948 0.000000 9 Cl 5.837869 3.508305 3.508306 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 -0.000345 1.639590 2 8 0 0.000001 0.002426 0.000000 3 14 0 0.000000 -0.000345 -1.639590 4 17 0 -0.000142 2.023156 2.340440 5 17 0 1.760045 -1.011599 2.325686 6 17 0 -1.759903 -1.011844 2.325685 7 17 0 -1.759903 -1.011844 -2.325685 8 17 0 1.760045 -1.011599 -2.325686 9 17 0 -0.000142 2.023156 -2.340440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5858072 0.2939082 0.2932558 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8765548370 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921798505 A.U. after 10 cycles Convg = 0.8755D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000044823 -0.000293095 -0.000242628 2 8 0.000057143 -0.000040519 0.000070130 3 14 -0.000044706 0.000356627 0.000132667 4 17 0.000174080 -0.000027887 0.000268140 5 17 -0.000276830 -0.000031493 0.000014620 6 17 0.000118953 0.000108483 -0.000227835 7 17 0.000118960 0.000143122 -0.000207827 8 17 -0.000276824 0.000003147 0.000034629 9 17 0.000174046 -0.000218385 0.000158104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356627 RMS 0.000174344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000519351 RMS 0.000292003 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.24D-05 DEPred=-1.63D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.77D-02 DXNew= 1.4270D+00 5.3034D-02 Trust test= 1.37D+00 RLast= 1.77D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01297 0.01297 0.03242 0.12588 0.16065 Eigenvalues --- 0.16065 0.16078 0.17531 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21517 0.23662 0.23889 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26347 Eigenvalues --- 0.41606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.55604258D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17328 -1.54732 0.37404 New curvilinear step failed, DQL= 7.69D+00 SP=-1.68D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.64D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.59D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.53D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.48D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.41D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.35D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.27D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.19D-01. New curvilinear step failed, DQL= 7.69D+00 SP=-1.11D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.01086474 RMS(Int)= 1.48095508 OIter 1 Iteration 2 Try 1 RMS(Cart)= 1.88622591 RMS(Int)= 1.66558918 Old curvilinear step not converged, using linear step ClnCor: largest displacement from symmetrization is 2.84D-11 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09838 0.00031 -0.00046 0.00088 0.00045 3.09883 R2 4.04673 0.00025 0.00179 0.00003 0.00195 4.04868 R3 4.04910 -0.00013 -0.00136 0.00023 -0.00110 4.04800 R4 4.04910 -0.00013 -0.00135 0.00023 -0.00110 4.04800 R5 3.09838 0.00031 -0.00046 0.00088 0.00045 3.09883 R6 4.04910 -0.00013 -0.00135 0.00023 -0.00110 4.04800 R7 4.04910 -0.00013 -0.00136 0.00023 -0.00110 4.04800 R8 4.04673 0.00025 0.00179 0.00003 0.00195 4.04868 A1 1.90253 -0.00050 -0.00438 0.00066 -0.00371 1.89882 A2 1.89758 0.00017 0.00210 -0.00051 0.00159 1.89918 A3 1.89758 0.00017 0.00210 -0.00051 0.00159 1.89918 A4 1.91901 0.00033 0.00166 0.00052 0.00219 1.92120 A5 1.91901 0.00033 0.00166 0.00052 0.00219 1.92120 A6 1.92767 -0.00052 -0.00320 -0.00068 -0.00388 1.92379 A7 3.13821 0.00039 0.00365 0.00502 -0.00191 3.13630 A8 1.89758 0.00017 0.00210 -0.00051 0.00159 1.89918 A9 1.89758 0.00017 0.00210 -0.00051 0.00159 1.89918 A10 1.90253 -0.00050 -0.00438 0.00066 -0.00371 1.89882 A11 1.92767 -0.00052 -0.00320 -0.00068 -0.00388 1.92379 A12 1.91901 0.00033 0.00166 0.00052 0.00219 1.92120 A13 1.91901 0.00033 0.00166 0.00052 0.00219 1.92120 D1 -3.14123 0.00000 0.00000 0.00000 -3.14159 0.00037 D2 1.05008 -0.00021 -0.00068 -0.00072 3.14019 -2.09292 D3 -1.04936 0.00021 0.00067 0.00071 -3.14018 2.09365 D4 1.04936 -0.00021 -0.00067 -0.00071 3.14018 -2.09365 D5 -1.05008 0.00021 0.00068 0.00072 -3.14019 2.09292 D6 3.14123 0.00000 0.00000 0.00000 3.14159 -0.00037 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.029846 0.001800 NO RMS Displacement 0.010865 0.001200 NO Predicted change in Energy=-1.270307D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.123064 -6.131331 2.295349 2 8 0 -4.125313 -4.709598 3.112486 3 14 0 -4.122550 -3.291408 3.935755 4 17 0 -2.951153 -7.553608 3.388016 5 17 0 -3.271594 -5.812083 0.355839 6 17 0 -6.141004 -6.826501 2.112924 7 17 0 -6.140273 -2.785500 4.447100 8 17 0 -3.270863 -1.771087 2.690012 9 17 0 -2.950425 -3.527592 5.713537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639830 0.000000 3 Si 3.279649 1.639830 0.000000 4 Cl 2.142468 3.089169 4.454048 0.000000 5 Cl 2.142107 3.089242 4.460239 3.511366 0.000000 6 Cl 2.142107 3.089242 4.460242 3.511366 3.514243 7 Cl 4.460242 3.089242 2.142107 5.833267 5.841913 8 Cl 4.460239 3.089242 2.142107 5.833264 4.666692 9 Cl 4.454048 3.089169 2.142468 4.649392 5.833264 6 7 8 9 6 Cl 0.000000 7 Cl 4.666699 0.000000 8 Cl 5.841913 3.514243 0.000000 9 Cl 5.833267 3.511366 3.511366 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.002208 1.639825 2 8 0 0.000002 0.006546 0.000000 3 14 0 0.000000 0.002208 -1.639825 4 17 0 0.000000 -2.027846 2.324696 5 17 0 -1.757122 1.012243 2.333346 6 17 0 1.757121 1.012244 2.333349 7 17 0 1.757121 1.012244 -2.333349 8 17 0 -1.757122 1.012243 -2.333346 9 17 0 0.000000 -2.027846 -2.324696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857569 0.2936730 0.2935119 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8739954299 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921809193 A.U. after 13 cycles Convg = 0.7873D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000107673 -0.000229376 0.000043485 2 8 -0.000041089 0.000029101 -0.000050367 3 14 0.000107728 0.000076910 0.000220403 4 17 -0.000002910 0.000033628 0.000014645 5 17 -0.000062246 0.000018011 -0.000041967 6 17 -0.000021996 0.000032251 -0.000066611 7 17 -0.000021994 0.000041592 -0.000061215 8 17 -0.000062244 0.000027371 -0.000036560 9 17 -0.000002922 -0.000029487 -0.000021812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229376 RMS 0.000077893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151304 RMS 0.000079099 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.07D-05 DEPred=-1.27D+00 R= 8.41D-06 Trust test= 8.41D-06 RLast= 7.69D+00 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.01139 0.01297 0.03231 0.06586 0.13381 Eigenvalues --- 0.16068 0.16081 0.16095 0.20327 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21523 0.23889 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25196 Eigenvalues --- 0.40376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.78911270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09370 -0.07344 -0.12895 0.10869 Iteration 1 RMS(Cart)= 0.11794044 RMS(Int)= 0.35040386 Iteration 2 RMS(Cart)= 0.05292066 RMS(Int)= 0.33880410 Iteration 3 RMS(Cart)= 0.03152608 RMS(Int)= 0.33316854 Iteration 4 RMS(Cart)= 0.01937650 RMS(Int)= 0.33030139 Iteration 5 RMS(Cart)= 0.01235167 RMS(Int)= 0.32885167 Iteration 6 RMS(Cart)= 0.00810249 RMS(Int)= 0.32815802 Iteration 7 RMS(Cart)= 0.00544165 RMS(Int)= 0.32787058 Iteration 8 RMS(Cart)= 0.00373035 RMS(Int)= 0.32779744 Iteration 9 RMS(Cart)= 0.00260549 RMS(Int)= 0.32783203 Iteration 10 RMS(Cart)= 0.00185233 RMS(Int)= 0.32791511 Iteration 11 RMS(Cart)= 0.00133740 RMS(Int)= 0.32801452 Iteration 12 RMS(Cart)= 0.00097955 RMS(Int)= 0.32811345 Iteration 13 RMS(Cart)= 0.00072585 RMS(Int)= 0.32820387 Iteration 14 RMS(Cart)= 0.00054343 RMS(Int)= 0.32828257 Iteration 15 RMS(Cart)= 0.00040981 RMS(Int)= 0.32834899 Iteration 16 RMS(Cart)= 0.00031097 RMS(Int)= 0.32840388 Iteration 17 RMS(Cart)= 0.00023708 RMS(Int)= 0.32844856 Iteration 18 RMS(Cart)= 0.00018134 RMS(Int)= 0.32848452 Iteration 19 RMS(Cart)= 0.00013905 RMS(Int)= 0.32851322 Iteration 20 RMS(Cart)= 0.00010681 RMS(Int)= 0.32853598 Iteration 21 RMS(Cart)= 0.00008216 RMS(Int)= 0.32855394 Iteration 22 RMS(Cart)= 0.00006325 RMS(Int)= 0.32856805 Iteration 23 RMS(Cart)= 0.00004873 RMS(Int)= 0.32857910 Iteration 24 RMS(Cart)= 0.00003756 RMS(Int)= 0.32858772 Iteration 25 RMS(Cart)= 0.00002896 RMS(Int)= 0.32859445 Iteration 26 RMS(Cart)= 0.00002233 RMS(Int)= 0.32859968 Iteration 27 RMS(Cart)= 0.00001722 RMS(Int)= 0.32860375 Iteration 28 RMS(Cart)= 0.00001329 RMS(Int)= 0.32860690 Iteration 29 RMS(Cart)= 0.00001025 RMS(Int)= 0.32860935 Iteration 30 RMS(Cart)= 0.00000791 RMS(Int)= 0.32861124 Iteration 31 RMS(Cart)= 0.00000610 RMS(Int)= 0.32861271 Iteration 32 RMS(Cart)= 0.00000471 RMS(Int)= 0.32861385 Iteration 33 RMS(Cart)= 0.00000363 RMS(Int)= 0.32861472 Iteration 34 RMS(Cart)= 0.00000280 RMS(Int)= 0.32861540 Iteration 35 RMS(Cart)= 0.00000216 RMS(Int)= 0.32861593 Iteration 36 RMS(Cart)= 0.00000167 RMS(Int)= 0.32861633 Iteration 37 RMS(Cart)= 0.00000129 RMS(Int)= 0.32861665 Iteration 38 RMS(Cart)= 0.00000099 RMS(Int)= 0.32861689 ClnCor: largest displacement from symmetrization is 3.87D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.09883 0.00015 0.00012 0.00033 0.00044 3.09927 R2 4.04868 -0.00002 -0.00004 -0.00027 -0.00030 4.04837 R3 4.04800 0.00002 0.00000 0.00014 0.00013 4.04813 R4 4.04800 0.00002 0.00000 0.00014 0.00013 4.04813 R5 3.09883 0.00015 0.00012 0.00033 0.00044 3.09927 R6 4.04800 0.00002 0.00000 0.00014 0.00013 4.04813 R7 4.04800 0.00002 0.00000 0.00014 0.00013 4.04813 R8 4.04868 -0.00002 -0.00004 -0.00027 -0.00030 4.04837 A1 1.89882 -0.00003 -0.00039 -0.00009 -0.10818 1.79063 A2 1.89918 -0.00002 -0.00022 0.00023 0.07119 1.97037 A3 1.89918 -0.00002 -0.00022 0.00024 0.07120 1.97037 A4 1.92120 0.00010 0.00091 -0.00006 -0.11537 1.80583 A5 1.92120 0.00010 0.00091 -0.00005 -0.11536 1.80585 A6 1.92379 -0.00014 -0.00101 -0.00026 0.15377 2.07756 A7 3.13630 -0.00007 -0.00382 -0.00062 -0.00443 3.13187 A8 1.89918 -0.00002 -0.00022 0.00024 0.07120 1.97037 A9 1.89918 -0.00002 -0.00022 0.00023 0.07119 1.97037 A10 1.89882 -0.00003 -0.00039 -0.00009 -0.10818 1.79063 A11 1.92379 -0.00014 -0.00101 -0.00026 0.15377 2.07756 A12 1.92120 0.00010 0.00091 -0.00005 -0.11536 1.80585 A13 1.92120 0.00010 0.00091 -0.00006 -0.11537 1.80583 D1 0.00037 0.00000 -0.16708 -0.00008 -0.16715 -0.16678 D2 -2.09292 -0.00009 0.97655 -0.00009 -0.00585 -2.09876 D3 2.09365 0.00009 -0.97655 -0.00006 -0.32843 1.76522 D4 -2.09365 -0.00009 0.97655 0.00006 0.32843 -1.76522 D5 2.09292 0.00009 -0.97655 0.00009 0.00585 2.09876 D6 -0.00037 0.00000 0.16708 0.00008 0.16715 0.16678 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.442389 0.001800 NO RMS Displacement 0.233462 0.001200 NO Predicted change in Energy=-8.699713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.211923 -6.068404 2.185994 2 8 0 -4.215122 -4.644656 3.000085 3 14 0 -4.211409 -3.228098 3.826620 4 17 0 -3.004566 -7.319506 3.437597 5 17 0 -3.104972 -5.978472 0.354192 6 17 0 -6.120458 -7.041133 2.200786 7 17 0 -6.119683 -2.754374 4.676917 8 17 0 -3.104195 -1.686571 2.833294 9 17 0 -3.003909 -3.687494 5.535531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.640064 0.000000 3 Si 3.280090 1.640064 0.000000 4 Cl 2.142307 2.968449 4.283390 0.000000 5 Cl 2.142178 3.164214 4.565799 3.363902 0.000000 6 Cl 2.142178 3.164219 4.563665 3.363923 3.692196 7 Cl 4.563665 3.164219 2.142178 5.663947 6.178126 8 Cl 4.565799 3.164214 2.142178 5.666134 4.956447 9 Cl 4.283390 2.968449 2.142307 4.194382 5.666134 6 7 8 9 6 Cl 0.000000 7 Cl 4.950507 0.000000 8 Cl 6.178126 3.692196 0.000000 9 Cl 5.663947 3.363923 3.363902 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000293 0.173531 1.640045 2 8 0 -0.001615 0.181395 0.000000 3 14 0 -0.000293 0.173531 -1.640045 4 17 0 -0.000522 -1.919433 2.097191 5 17 0 -1.845526 0.867432 2.478224 6 17 0 1.846669 0.866412 2.475254 7 17 0 1.846669 0.866412 -2.475254 8 17 0 -1.845526 0.867432 -2.478224 9 17 0 -0.000522 -1.919433 -2.097191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6004216 0.3006183 0.2818878 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 230.2928641239 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1840. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645275. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.907071121 A.U. after 13 cycles Convg = 0.3937D-08 -V/T = 2.5422 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1840. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.014187927 -0.011657694 0.016408876 2 8 -0.014352542 0.010138917 -0.017548328 3 14 0.014188517 -0.008392995 0.018294642 4 17 0.004375818 -0.005603748 0.003922191 5 17 -0.008582430 0.004618825 -0.004273070 6 17 -0.002805212 0.006651630 -0.007816129 7 17 -0.002805791 0.003447870 -0.009666695 8 17 -0.008583012 0.001396014 -0.006134641 9 17 0.004376723 -0.000598819 0.006813154 ------------------------------------------------------------------- Cartesian Forces: Max 0.018294642 RMS 0.009456364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020446371 RMS 0.011883797 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.47D-02 DEPred=-8.70D-03 R=-1.69D+00 Trust test=-1.69D+00 RLast= 6.45D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.09639318 RMS(Int)= 0.00377094 Iteration 2 RMS(Cart)= 0.00528301 RMS(Int)= 0.00128113 Iteration 3 RMS(Cart)= 0.00001667 RMS(Int)= 0.00128111 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00128111 ClnCor: largest displacement from symmetrization is 2.45D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09927 0.00112 0.00000 0.00326 0.00326 3.10253 R2 4.04837 0.00803 0.00000 0.02327 0.02327 4.07165 R3 4.04813 -0.00059 0.00000 -0.00170 -0.00170 4.04643 R4 4.04813 -0.00058 0.00000 -0.00167 -0.00167 4.04646 R5 3.09927 0.00112 0.00000 0.00326 0.00326 3.10253 R6 4.04813 -0.00058 0.00000 -0.00167 -0.00167 4.04646 R7 4.04813 -0.00059 0.00000 -0.00170 -0.00170 4.04643 R8 4.04837 0.00803 0.00000 0.02327 0.02327 4.07165 A1 1.79063 0.01725 0.00000 0.05000 0.04981 1.84044 A2 1.97037 -0.01064 0.00000 -0.03084 -0.03270 1.93766 A3 1.97037 -0.01064 0.00000 -0.03084 -0.03270 1.93767 A4 1.80583 0.01336 0.00000 0.03871 0.03850 1.84433 A5 1.80585 0.01335 0.00000 0.03870 0.03849 1.84434 A6 2.07756 -0.01098 0.00000 -0.03181 -0.03464 2.04292 A7 3.13187 0.00243 0.00000 0.00705 0.00705 3.13891 A8 1.97037 -0.01064 0.00000 -0.03084 -0.03270 1.93767 A9 1.97037 -0.01064 0.00000 -0.03084 -0.03270 1.93766 A10 1.79063 0.01725 0.00000 0.05000 0.04981 1.84044 A11 2.07756 -0.01098 0.00000 -0.03181 -0.03464 2.04292 A12 1.80585 0.01335 0.00000 0.03870 0.03849 1.84434 A13 1.80583 0.01336 0.00000 0.03871 0.03850 1.84433 D1 -0.16678 0.00000 0.00000 0.00000 0.00000 -0.16678 D2 -2.09876 -0.02045 0.00000 -0.05926 -0.05738 -2.15614 D3 1.76522 0.02044 0.00000 0.05926 0.05737 1.82259 D4 -1.76522 -0.02044 0.00000 -0.05926 -0.05737 -1.82259 D5 2.09876 0.02045 0.00000 0.05926 0.05738 2.15614 D6 0.16678 0.00000 0.00000 0.00000 0.00000 0.16678 Item Value Threshold Converged? Maximum Force 0.020446 0.000450 NO RMS Force 0.011884 0.000300 NO Maximum Displacement 0.220193 0.001800 NO RMS Displacement 0.099257 0.001200 NO Predicted change in Energy=-6.100613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.180182 -6.092534 2.224278 2 8 0 -4.180878 -4.669883 3.043747 3 14 0 -4.179668 -3.249213 3.866647 4 17 0 -2.981502 -7.436027 3.407745 5 17 0 -3.157188 -5.900515 0.353000 6 17 0 -6.140166 -6.953661 2.178741 7 17 0 -6.139411 -2.778978 4.590134 8 17 0 -3.156433 -1.724475 2.765178 9 17 0 -2.980809 -3.603423 5.621547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.641788 0.000000 3 Si 3.283573 1.641788 0.000000 4 Cl 2.154623 3.036866 4.378996 0.000000 5 Cl 2.141278 3.130897 4.518914 3.423468 0.000000 6 Cl 2.141296 3.130924 4.518352 3.423491 3.652479 7 Cl 4.518352 3.130924 2.141296 5.749656 6.049046 8 Cl 4.518914 3.130897 2.141278 5.750246 4.822647 9 Cl 4.378996 3.036866 2.154623 4.426034 5.750246 6 7 8 9 6 Cl 0.000000 7 Cl 4.821078 0.000000 8 Cl 6.049046 3.652479 0.000000 9 Cl 5.749656 3.423491 3.423468 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000083 0.111905 1.641786 2 8 0 -0.000448 0.114074 0.000000 3 14 0 -0.000083 0.111905 -1.641786 4 17 0 -0.000153 -1.965616 2.213017 5 17 0 -1.826076 0.923469 2.411323 6 17 0 1.826403 0.923149 2.410539 7 17 0 1.826403 0.923149 -2.410539 8 17 0 -1.826076 0.923469 -2.411323 9 17 0 -0.000153 -1.965616 -2.213017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5897949 0.2978524 0.2850608 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.6182140219 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1836. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.915813980 A.U. after 13 cycles Convg = 0.3341D-08 -V/T = 2.5428 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1836. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.010777123 -0.008223768 0.012857534 2 8 -0.008246697 0.005831089 -0.010092389 3 14 0.010777339 -0.007031537 0.013546195 4 17 0.000534232 -0.000792735 0.000416773 5 17 -0.006124720 0.002624442 -0.002296072 6 17 -0.001063118 0.004411010 -0.005392256 7 17 -0.001063469 0.002467281 -0.006514999 8 17 -0.006125071 0.000679297 -0.003419633 9 17 0.000534381 0.000034920 0.000894846 ------------------------------------------------------------------- Cartesian Forces: Max 0.013546195 RMS 0.006391249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011974791 RMS 0.007138742 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 11 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.09585705 RMS(Int)= 0.00400452 Iteration 2 RMS(Cart)= 0.00485456 RMS(Int)= 0.00132123 Iteration 3 RMS(Cart)= 0.00001348 RMS(Int)= 0.00132121 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00132121 ClnCor: largest displacement from symmetrization is 4.87D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10253 -0.00107 0.00000 -0.00564 -0.00564 3.09689 R2 4.07165 0.00102 0.00000 0.00538 0.00538 4.07702 R3 4.04643 -0.00068 0.00000 -0.00360 -0.00360 4.04282 R4 4.04646 -0.00069 0.00000 -0.00361 -0.00361 4.04285 R5 3.10253 -0.00107 0.00000 -0.00564 -0.00564 3.09689 R6 4.04646 -0.00069 0.00000 -0.00361 -0.00361 4.04285 R7 4.04643 -0.00068 0.00000 -0.00360 -0.00360 4.04282 R8 4.07165 0.00102 0.00000 0.00538 0.00538 4.07702 A1 1.84044 0.00890 0.00000 0.04687 0.04650 1.88695 A2 1.93766 -0.00630 0.00000 -0.03320 -0.03494 1.90272 A3 1.93767 -0.00630 0.00000 -0.03320 -0.03494 1.90273 A4 1.84433 0.00864 0.00000 0.04553 0.04514 1.88948 A5 1.84434 0.00864 0.00000 0.04552 0.04513 1.88947 A6 2.04292 -0.00949 0.00000 -0.05000 -0.05295 1.98996 A7 3.13891 0.00027 0.00000 0.00144 0.00144 3.14035 A8 1.93767 -0.00630 0.00000 -0.03320 -0.03494 1.90273 A9 1.93766 -0.00630 0.00000 -0.03320 -0.03494 1.90272 A10 1.84044 0.00890 0.00000 0.04687 0.04650 1.88695 A11 2.04292 -0.00949 0.00000 -0.05000 -0.05295 1.98996 A12 1.84434 0.00864 0.00000 0.04552 0.04513 1.88947 A13 1.84433 0.00864 0.00000 0.04553 0.04514 1.88948 D1 -0.16678 0.00000 0.00000 0.00000 0.00000 -0.16678 D2 -2.15614 -0.01197 0.00000 -0.06308 -0.06104 -2.21719 D3 1.82259 0.01197 0.00000 0.06308 0.06104 1.88363 D4 -1.82259 -0.01197 0.00000 -0.06308 -0.06104 -1.88363 D5 2.15614 0.01197 0.00000 0.06308 0.06104 2.21719 D6 0.16678 0.00000 0.00000 0.00000 0.00000 0.16678 Item Value Threshold Converged? Maximum Force 0.011975 0.000450 NO RMS Force 0.007139 0.000300 NO Maximum Displacement 0.186412 0.001800 NO RMS Displacement 0.098038 0.001200 NO Predicted change in Energy=-1.532847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.145724 -6.114379 2.268045 2 8 0 -4.145909 -4.694840 3.086943 3 14 0 -4.145211 -3.276220 3.907431 4 17 0 -2.962338 -7.532108 3.383531 5 17 0 -3.218750 -5.819850 0.362559 6 17 0 -6.149702 -6.855016 2.156280 7 17 0 -6.148970 -2.808807 4.493465 8 17 0 -3.218018 -1.773042 2.700089 9 17 0 -2.961615 -3.534447 5.692673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.638806 0.000000 3 Si 3.277611 1.638806 0.000000 4 Cl 2.157468 3.088510 4.448173 0.000000 5 Cl 2.139371 3.089910 4.460326 3.481932 0.000000 6 Cl 2.139383 3.089932 4.460078 3.481937 3.588800 7 Cl 4.460078 3.089932 2.139383 5.804839 5.892110 8 Cl 4.460326 3.089910 2.139371 5.805110 4.673404 9 Cl 4.448173 3.088510 2.157468 4.616648 5.805110 6 7 8 9 6 Cl 0.000000 7 Cl 4.672712 0.000000 8 Cl 5.892110 3.588800 0.000000 9 Cl 5.804839 3.481937 3.481932 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.023525 0.039034 1.638805 2 8 0 -0.024188 0.039808 0.000000 3 14 0 -0.023525 0.039034 -1.638805 4 17 0 1.033521 -1.718540 2.308324 5 17 0 -2.041977 -0.086256 2.336702 6 17 0 1.033521 1.763284 2.336356 7 17 0 1.033521 1.763284 -2.336356 8 17 0 -2.041977 -0.086256 -2.336702 9 17 0 1.033521 -1.718540 -2.308324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5837812 0.2969538 0.2909595 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8107771914 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.920684182 A.U. after 14 cycles Convg = 0.6906D-08 -V/T = 2.5428 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.005795479 -0.005158798 0.006415861 2 8 -0.002264373 0.001533808 -0.002654669 3 14 0.005795872 -0.002981614 0.007673453 4 17 -0.001441371 0.001854325 -0.001292729 5 17 -0.002712775 0.000498839 -0.001434872 6 17 -0.000509287 0.001260029 -0.002810721 7 17 -0.000509188 0.001805301 -0.002495759 8 17 -0.002712686 0.000994422 -0.001148612 9 17 -0.001441671 0.000193687 -0.002251953 ------------------------------------------------------------------- Cartesian Forces: Max 0.007673453 RMS 0.003164958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006144192 RMS 0.002844809 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 11 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS1 Cycle: 271 Max:0.691586E-02 RMS:0.241417E-02 Conv:0.624449E-07 SLEqS1 Cycle: 271 Max:0.691586E-02 RMS:0.241417E-02 Conv:0.624449E-07 Iteration 1 RMS(Cart)= 0.03132108 RMS(Int)= 0.00472940 Iteration 2 RMS(Cart)= 0.02058296 RMS(Int)= 0.00027312 Iteration 3 RMS(Cart)= 0.00020900 RMS(Int)= 0.00021918 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00021918 ClnCor: largest displacement from symmetrization is 4.32D-05 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09689 0.00090 0.00000 0.00733 0.00733 3.10422 R2 4.07702 -0.00268 0.00000 -0.02179 -0.02179 4.05523 R3 4.04282 0.00017 0.00000 0.00139 0.00139 4.04422 R4 4.04285 0.00019 0.00000 0.00153 0.00153 4.04438 R5 3.09689 0.00090 0.00000 0.00733 0.00733 3.10422 R6 4.04285 0.00019 0.00000 0.00153 0.00153 4.04438 R7 4.04282 0.00017 0.00000 0.00139 0.00139 4.04422 R8 4.07702 -0.00268 0.00000 -0.02179 -0.02179 4.05523 A1 1.88695 0.00228 0.00000 0.01853 0.01835 1.90529 A2 1.90272 -0.00090 0.00000 -0.00731 -0.00763 1.89508 A3 1.90273 -0.00080 0.00000 -0.00650 -0.00682 1.89591 A4 1.88948 0.00301 0.00000 0.02451 0.02432 1.91379 A5 1.88947 0.00301 0.00000 0.02453 0.02434 1.91381 A6 1.98996 -0.00614 0.00000 -0.05000 -0.05047 1.93949 A7 3.14035 -0.00011 0.00000 -0.00090 -0.00089 3.13946 A8 1.90273 -0.00080 0.00000 -0.00650 -0.00682 1.89591 A9 1.90272 -0.00090 0.00000 -0.00731 -0.00763 1.89508 A10 1.88695 0.00228 0.00000 0.01853 0.01835 1.90529 A11 1.98996 -0.00614 0.00000 -0.05000 -0.05047 1.93949 A12 1.88947 0.00301 0.00000 0.02453 0.02434 1.91381 A13 1.88948 0.00301 0.00000 0.02451 0.02432 1.91379 D1 -0.16678 -0.00002 0.00000 -0.00016 -0.00084 -0.16762 D2 -2.21719 -0.00439 0.00000 -0.03570 -0.03614 -2.25332 D3 1.88363 0.00441 0.00000 0.03586 0.03497 1.91859 D4 -1.88363 -0.00441 0.00000 -0.03586 -0.03497 -1.91859 D5 2.21719 0.00439 0.00000 0.03570 0.03614 2.25332 D6 0.16678 0.00002 0.00000 0.00016 0.00084 0.16762 Item Value Threshold Converged? Maximum Force 0.006144 0.000450 NO RMS Force 0.002845 0.000300 NO Maximum Displacement 0.079273 0.001800 NO RMS Displacement 0.043407 0.001200 NO Predicted change in Energy=-6.155610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.126004 -6.131860 2.290552 2 8 0 -4.126506 -4.708632 3.110815 3 14 0 -4.125489 -3.286987 3.933816 4 17 0 -2.955776 -7.568458 3.373050 5 17 0 -3.260695 -5.806224 0.360457 6 17 0 -6.143763 -6.825672 2.124135 7 17 0 -6.143034 -2.795625 4.451983 8 17 0 -3.259967 -1.778019 2.687242 9 17 0 -2.955042 -3.507208 5.718923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.642683 0.000000 3 Si 3.285365 1.642683 0.000000 4 Cl 2.145938 3.101286 4.473665 0.000000 5 Cl 2.140108 3.085255 4.456828 3.503450 0.000000 6 Cl 2.140192 3.086214 4.457652 3.503538 3.530143 7 Cl 4.457652 3.086214 2.140192 5.839747 5.840562 8 Cl 4.456828 3.085255 2.140108 5.838840 4.651920 9 Cl 4.473665 3.101286 2.145938 4.690082 5.838840 6 7 8 9 6 Cl 0.000000 7 Cl 4.654048 0.000000 8 Cl 5.840562 3.530143 0.000000 9 Cl 5.839747 3.503538 3.503450 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000166 0.007433 1.642682 2 8 0 -0.000124 0.009163 0.000000 3 14 0 0.000166 0.007433 -1.642682 4 17 0 -0.003139 -2.020307 2.345041 5 17 0 -1.763553 1.008676 2.325960 6 17 0 1.766585 1.003355 2.327024 7 17 0 1.766585 1.003355 -2.327024 8 17 0 -1.763553 1.008676 -2.325960 9 17 0 -0.003139 -2.020307 -2.345041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857376 0.2938758 0.2923882 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.7529583377 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921730623 A.U. after 13 cycles Convg = 0.6223D-08 -V/T = 2.5428 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.001235054 0.000669199 0.002352935 2 8 0.000118835 -0.000149071 0.000258039 3 14 0.001234503 -0.002372880 0.000595759 4 17 -0.000394533 0.000841594 -0.000143481 5 17 -0.000441300 0.000024977 -0.000761196 6 17 -0.000458367 0.000039534 -0.000710399 7 17 -0.000458266 0.000595740 -0.000389121 8 17 -0.000441187 0.000647011 -0.000401894 9 17 -0.000394739 -0.000296104 -0.000800642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372880 RMS 0.000857930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001733314 RMS 0.000857734 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 11 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.05495586 RMS(Int)= 0.00067901 Iteration 2 RMS(Cart)= 0.00082659 RMS(Int)= 0.00005472 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005472 ClnCor: largest displacement from symmetrization is 8.41D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10422 -0.00173 0.00000 -0.05000 -0.05000 3.05422 R2 4.05523 -0.00085 0.00000 -0.02455 -0.02455 4.03069 R3 4.04422 0.00051 0.00000 0.01477 0.01477 4.05898 R4 4.04438 0.00047 0.00000 0.01369 0.01369 4.05807 R5 3.10422 -0.00173 0.00000 -0.05000 -0.05000 3.05422 R6 4.04438 0.00047 0.00000 0.01369 0.01369 4.05807 R7 4.04422 0.00051 0.00000 0.01477 0.01477 4.05898 R8 4.05523 -0.00085 0.00000 -0.02455 -0.02455 4.03069 A1 1.90529 -0.00086 0.00000 -0.02487 -0.02478 1.88051 A2 1.89508 0.00046 0.00000 0.01337 0.01344 1.90853 A3 1.89591 0.00035 0.00000 0.01007 0.01014 1.90604 A4 1.91379 0.00079 0.00000 0.02284 0.02294 1.93673 A5 1.91381 0.00079 0.00000 0.02268 0.02276 1.93657 A6 1.93949 -0.00154 0.00000 -0.04439 -0.04433 1.89516 A7 3.13946 -0.00037 0.00000 -0.01078 -0.01078 3.12867 A8 1.89591 0.00035 0.00000 0.01007 0.01014 1.90604 A9 1.89508 0.00046 0.00000 0.01337 0.01344 1.90853 A10 1.90529 -0.00086 0.00000 -0.02487 -0.02478 1.88051 A11 1.93949 -0.00154 0.00000 -0.04439 -0.04433 1.89516 A12 1.91381 0.00079 0.00000 0.02268 0.02276 1.93657 A13 1.91379 0.00079 0.00000 0.02284 0.02294 1.93673 D1 -0.16762 0.00002 0.00000 0.00072 0.00071 -0.16690 D2 -2.25332 -0.00070 0.00000 -0.02027 -0.02023 -2.27356 D3 1.91859 0.00068 0.00000 0.01955 0.01952 1.93812 D4 -1.91859 -0.00068 0.00000 -0.01955 -0.01952 -1.93812 D5 2.25332 0.00070 0.00000 0.02027 0.02023 2.27356 D6 0.16762 -0.00002 0.00000 -0.00072 -0.00071 0.16690 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.166496 0.001800 NO RMS Displacement 0.054789 0.001200 NO Predicted change in Energy=-2.279399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.117746 -6.113829 2.312298 2 8 0 -4.122012 -4.709624 3.112530 3 14 0 -4.117240 -3.314836 3.929062 4 17 0 -2.944644 -7.497727 3.433961 5 17 0 -3.288862 -5.814216 0.353535 6 17 0 -6.137216 -6.812898 2.101288 7 17 0 -6.136487 -2.782219 4.429502 8 17 0 -3.288130 -1.768022 2.690711 9 17 0 -2.943938 -3.595313 5.688085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.616224 0.000000 3 Si 3.232381 1.616224 0.000000 4 Cl 2.132948 3.043523 4.372263 0.000000 5 Cl 2.147921 3.086473 4.440439 3.527281 0.000000 6 Cl 2.147436 3.083410 4.433678 3.526687 3.487854 7 Cl 4.433678 3.083410 2.147436 5.780570 5.823700 8 Cl 4.440439 3.086473 2.147921 5.787912 4.672695 9 Cl 4.372263 3.043523 2.132948 4.506652 5.787912 6 7 8 9 6 Cl 0.000000 7 Cl 4.654778 0.000000 8 Cl 5.823700 3.487854 0.000000 9 Cl 5.780570 3.526687 3.527281 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.004741 0.004113 1.616191 2 8 0 0.005010 0.000385 0.000000 3 14 0 -0.004741 0.004113 -1.616191 4 17 0 -1.759213 1.036275 2.253326 5 17 0 1.766680 0.982381 2.336347 6 17 0 -0.004741 -2.022134 2.327389 7 17 0 -0.004741 -2.022134 -2.327389 8 17 0 1.766680 0.982381 -2.336347 9 17 0 -1.759213 1.036275 -2.253326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5853957 0.2995281 0.2973224 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 231.0815318972 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1840. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.920781117 A.U. after 13 cycles Convg = 0.4949D-08 -V/T = 2.5415 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1840. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.002524803 -0.012597313 -0.011326327 2 8 -0.000776495 0.000794663 -0.001375503 3 14 -0.002519612 0.016106078 0.005253418 4 17 0.001331645 -0.002598544 0.000645446 5 17 0.000412205 -0.000118983 0.001715331 6 17 0.001166521 0.000102903 0.001096041 7 17 0.001166321 -0.001001155 0.000458311 8 17 0.000411969 -0.001426534 0.000960060 9 17 0.001332249 0.000738885 0.002573223 ------------------------------------------------------------------- Cartesian Forces: Max 0.016106078 RMS 0.004788545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017113809 RMS 0.004915256 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 11 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99616. Iteration 1 RMS(Cart)= 0.01872889 RMS(Int)= 0.03230984 Iteration 2 RMS(Cart)= 0.01321697 RMS(Int)= 0.00798928 Iteration 3 RMS(Cart)= 0.00757504 RMS(Int)= 0.00085979 Iteration 4 RMS(Cart)= 0.00193938 RMS(Int)= 0.00000350 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000010 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.03D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05422 0.01711 0.04444 0.00000 0.04444 3.09866 R2 4.03069 0.00276 0.01792 0.00000 0.01792 4.04861 R3 4.05898 -0.00142 -0.01095 0.00000 -0.01095 4.04804 R4 4.05807 -0.00124 -0.01003 0.00000 -0.01003 4.04803 R5 3.05422 0.01711 0.04444 0.00000 0.04444 3.09866 R6 4.05807 -0.00124 -0.01003 0.00000 -0.01003 4.04803 R7 4.05898 -0.00142 -0.01095 0.00000 -0.01095 4.04804 R8 4.03069 0.00276 0.01792 0.00000 0.01792 4.04861 A1 1.88051 0.00300 0.01824 0.00000 0.01824 1.89875 A2 1.90853 -0.00099 -0.00932 0.00000 -0.00932 1.89921 A3 1.90604 -0.00075 -0.00684 0.00000 -0.00684 1.89920 A4 1.93673 -0.00169 -0.01547 0.00000 -0.01547 1.92126 A5 1.93657 -0.00167 -0.01531 0.00000 -0.01531 1.92126 A6 1.89516 0.00207 0.02852 0.00000 0.02852 1.92368 A7 3.12867 0.00107 0.00760 0.00000 0.00760 3.13627 A8 1.90604 -0.00075 -0.00684 0.00000 -0.00684 1.89920 A9 1.90853 -0.00099 -0.00932 0.00000 -0.00932 1.89921 A10 1.88051 0.00300 0.01824 0.00000 0.01824 1.89875 A11 1.89516 0.00207 0.02852 0.00000 0.02852 1.92368 A12 1.93657 -0.00167 -0.01531 0.00000 -0.01531 1.92126 A13 1.93673 -0.00169 -0.01547 0.00000 -0.01547 1.92126 D1 -0.16690 -0.00005 0.16663 0.00000 0.16663 -0.00028 D2 -2.27356 0.00077 0.17995 0.00000 0.17995 -2.09361 D3 1.93812 -0.00072 0.15493 0.00000 0.15493 2.09305 D4 -1.93812 0.00072 -0.15493 0.00000 -0.15493 -2.09305 D5 2.27356 -0.00077 -0.17995 0.00000 -0.17995 2.09361 D6 0.16690 0.00005 -0.16663 0.00000 -0.16663 0.00028 Item Value Threshold Converged? Maximum Force 0.017114 0.000450 NO RMS Force 0.004915 0.000300 NO Maximum Displacement 0.127137 0.001800 NO RMS Displacement 0.041449 0.001200 NO Predicted change in Energy=-1.188952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.123048 -6.131261 2.295409 2 8 0 -4.125307 -4.709596 3.112482 3 14 0 -4.122534 -3.291495 3.935724 4 17 0 -2.951651 -7.553575 3.388508 5 17 0 -3.271084 -5.812217 0.356057 6 17 0 -6.141052 -6.826132 2.112322 7 17 0 -6.140322 -2.785163 4.446480 8 17 0 -3.270354 -1.771210 2.690237 9 17 0 -2.950923 -3.528035 5.713753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639740 0.000000 3 Si 3.279468 1.639740 0.000000 4 Cl 2.142431 3.088993 4.453734 0.000000 5 Cl 2.142129 3.089231 4.460160 3.511428 0.000000 6 Cl 2.142127 3.089219 4.460143 3.511425 3.514144 7 Cl 4.460143 3.089219 2.142127 5.833068 5.841844 8 Cl 4.460160 3.089231 2.142129 5.833087 4.666706 9 Cl 4.453734 3.088993 2.142431 4.648843 5.833087 6 7 8 9 6 Cl 0.000000 7 Cl 4.666661 0.000000 8 Cl 5.841844 3.514144 0.000000 9 Cl 5.833068 3.511425 3.511428 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001086 0.001886 1.639734 2 8 0 0.003268 0.005663 0.000000 3 14 0 0.001086 0.001886 -1.639734 4 17 0 -1.014737 -1.755760 2.324421 5 17 0 -1.014737 1.755657 2.333353 6 17 0 2.027811 -0.002783 2.333330 7 17 0 2.027811 -0.002783 -2.333330 8 17 0 -1.014737 1.755657 -2.333353 9 17 0 -1.014737 -1.755760 -2.324421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857548 0.2936871 0.2935348 Standard basis: LANL2DZ (5D, 7F) There are 39 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 73 basis functions, 121 primitive gaussians, 73 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 229.8785502647 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 73 RedAO= T NBF= 39 34 NBsUse= 73 1.00D-06 NBFU= 39 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (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") Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4645284. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -172.921807041 A.U. after 13 cycles Convg = 0.7584D-08 -V/T = 2.5427 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 703 NPrTT= 2060 LenC2= 704 LenP2D= 1838. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000039579 -0.000261672 -0.000021091 2 8 0.000069160 0.000008214 -0.000014243 3 14 0.000039654 0.000149002 0.000216124 4 17 0.000004422 -0.000014034 0.000010846 5 17 -0.000071301 0.000019227 -0.000039483 6 17 -0.000007314 0.000065924 -0.000050847 7 17 -0.000007324 0.000011108 -0.000082510 8 17 -0.000071300 0.000024614 -0.000036371 9 17 0.000004424 -0.000002384 0.000017575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261672 RMS 0.000080435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291176 RMS 0.000116658 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 17 11 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99770. Iteration 1 RMS(Cart)= 0.00015888 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09866 0.00022 0.00017 0.00000 0.00017 3.09883 R2 4.04861 0.00002 0.00007 0.00000 0.00007 4.04868 R3 4.04804 0.00001 -0.00004 0.00000 -0.00004 4.04800 R4 4.04803 -0.00001 -0.00004 0.00000 -0.00004 4.04800 R5 3.09866 0.00022 0.00017 0.00000 0.00017 3.09883 R6 4.04803 -0.00001 -0.00004 0.00000 -0.00004 4.04800 R7 4.04804 0.00001 -0.00004 0.00000 -0.00004 4.04800 R8 4.04861 0.00002 0.00007 0.00000 0.00007 4.04868 A1 1.89875 0.00010 0.00007 0.00000 0.00007 1.89882 A2 1.89921 -0.00002 -0.00004 0.00000 -0.00004 1.89918 A3 1.89920 -0.00014 -0.00003 0.00000 -0.00003 1.89918 A4 1.92126 0.00009 -0.00006 0.00000 -0.00006 1.92120 A5 1.92126 0.00009 -0.00006 0.00000 -0.00006 1.92120 A6 1.92368 -0.00013 0.00011 0.00000 0.00011 1.92379 A7 3.13627 0.00029 0.00003 0.00000 0.00003 3.13630 A8 1.89920 -0.00014 -0.00003 0.00000 -0.00003 1.89918 A9 1.89921 -0.00002 -0.00004 0.00000 -0.00004 1.89918 A10 1.89875 0.00010 0.00007 0.00000 0.00007 1.89882 A11 1.92368 -0.00013 0.00011 0.00000 0.00011 1.92379 A12 1.92126 0.00009 -0.00006 0.00000 -0.00006 1.92120 A13 1.92126 0.00009 -0.00006 0.00000 -0.00006 1.92120 D1 -0.00028 0.00002 0.00064 0.00000 0.00064 0.00036 D2 -2.09361 -0.00014 0.00069 0.00000 0.00069 -2.09292 D3 2.09305 0.00011 0.00060 0.00000 0.00060 2.09365 D4 -2.09305 -0.00011 -0.00060 0.00000 -0.00060 -2.09365 D5 2.09361 0.00014 -0.00069 0.00000 -0.00069 2.09292 D6 0.00028 -0.00002 -0.00064 0.00000 -0.00064 -0.00036 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.150860D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6397 -DE/DX = 0.0002 ! ! R2 R(1,4) 2.1424 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1421 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1421 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6397 -DE/DX = 0.0002 ! ! R6 R(3,7) 2.1421 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1421 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1424 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.7902 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 108.8168 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.8162 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 110.0803 -DE/DX = 0.0001 ! ! A5 A(4,1,6) 110.0803 -DE/DX = 0.0001 ! ! A6 A(5,1,6) 110.2188 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 179.6952 -DE/DX = 0.0003 ! ! A8 A(2,3,7) 108.8162 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 108.8168 -DE/DX = 0.0 ! ! A10 A(2,3,9) 108.7902 -DE/DX = 0.0001 ! ! A11 A(7,3,8) 110.2188 -DE/DX = -0.0001 ! ! A12 A(7,3,9) 110.0803 -DE/DX = 0.0001 ! ! A13 A(8,3,9) 110.0803 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) -0.0158 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -119.9549 -DE/DX = -0.0001 ! ! D3 D(6,1,2,3) 119.9229 -DE/DX = 0.0001 ! ! D4 D(1,2,3,7) -119.9229 -DE/DX = -0.0001 ! ! D5 D(1,2,3,8) 119.9549 -DE/DX = 0.0001 ! ! D6 D(1,2,3,9) 0.0158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -4.123048 -6.131261 2.295409 2 8 0 -4.125307 -4.709596 3.112482 3 14 0 -4.122534 -3.291495 3.935724 4 17 0 -2.951651 -7.553575 3.388508 5 17 0 -3.271084 -5.812217 0.356057 6 17 0 -6.141052 -6.826132 2.112322 7 17 0 -6.140322 -2.785163 4.446480 8 17 0 -3.270354 -1.771210 2.690237 9 17 0 -2.950923 -3.528035 5.713753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 O 1.639740 0.000000 3 Si 3.279468 1.639740 0.000000 4 Cl 2.142431 3.088993 4.453734 0.000000 5 Cl 2.142129 3.089231 4.460160 3.511428 0.000000 6 Cl 2.142127 3.089219 4.460143 3.511425 3.514144 7 Cl 4.460143 3.089219 2.142127 5.833068 5.841844 8 Cl 4.460160 3.089231 2.142129 5.833087 4.666706 9 Cl 4.453734 3.088993 2.142431 4.648843 5.833087 6 7 8 9 6 Cl 0.000000 7 Cl 4.666661 0.000000 8 Cl 5.841844 3.514144 0.000000 9 Cl 5.833068 3.511425 3.511428 0.000000 Stoichiometry Cl6OSi2 Framework group CS[SG(O),X(Cl6Si2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001086 0.001886 1.639734 2 8 0 0.003268 0.005663 0.000000 3 14 0 0.001086 0.001886 -1.639734 4 17 0 -1.014737 -1.755760 2.324421 5 17 0 -1.014737 1.755657 2.333353 6 17 0 2.027811 -0.002783 2.333330 7 17 0 2.027811 -0.002783 -2.333330 8 17 0 -1.014737 1.755657 -2.333353 9 17 0 -1.014737 -1.755760 -2.324421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5857548 0.2936871 0.2935348 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23328 -1.09789 -0.90201 -0.89203 -0.86468 Alpha occ. eigenvalues -- -0.86452 -0.86385 -0.86368 -0.68533 -0.54789 Alpha occ. eigenvalues -- -0.51795 -0.50373 -0.50367 -0.45961 -0.45947 Alpha occ. eigenvalues -- -0.41391 -0.41383 -0.39734 -0.38403 -0.38075 Alpha occ. eigenvalues -- -0.38074 -0.38059 -0.38058 -0.36593 -0.36578 Alpha occ. eigenvalues -- -0.36445 -0.36439 -0.35913 -0.35874 Alpha virt. eigenvalues -- -0.12307 -0.10241 -0.02861 -0.02819 -0.01036 Alpha virt. eigenvalues -- 0.00976 0.01006 0.05539 0.21069 0.21080 Alpha virt. eigenvalues -- 0.28203 0.31131 0.31180 0.39109 0.54254 Alpha virt. eigenvalues -- 0.54258 0.65149 0.65239 0.66460 0.67164 Alpha virt. eigenvalues -- 0.68406 0.68430 0.69595 0.69623 0.71652 Alpha virt. eigenvalues -- 0.72048 0.73375 0.73387 0.75584 0.76244 Alpha virt. eigenvalues -- 0.76568 0.76609 0.82106 0.82128 0.90451 Alpha virt. eigenvalues -- 1.43332 4.32967 6.88023 6.88137 7.04870 Alpha virt. eigenvalues -- 7.06427 7.57713 10.57996 12.59421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.108050 0.102659 -0.107888 0.261401 0.261344 0.261361 2 O 0.102659 9.002034 0.102659 -0.036056 -0.036040 -0.036040 3 Si -0.107888 0.102659 2.108050 -0.005058 -0.005027 -0.005026 4 Cl 0.261401 -0.036056 -0.005058 7.056676 -0.033079 -0.033079 5 Cl 0.261344 -0.036040 -0.005027 -0.033079 7.056317 -0.032881 6 Cl 0.261361 -0.036040 -0.005026 -0.033079 -0.032881 7.056280 7 Cl -0.005026 -0.036040 0.261361 -0.000001 -0.000001 0.000195 8 Cl -0.005027 -0.036040 0.261344 -0.000001 0.000195 -0.000001 9 Cl -0.005058 -0.036056 0.261401 0.000206 -0.000001 -0.000001 7 8 9 1 Si -0.005026 -0.005027 -0.005058 2 O -0.036040 -0.036040 -0.036056 3 Si 0.261361 0.261344 0.261401 4 Cl -0.000001 -0.000001 0.000206 5 Cl -0.000001 0.000195 -0.000001 6 Cl 0.000195 -0.000001 -0.000001 7 Cl 7.056280 -0.032881 -0.033079 8 Cl -0.032881 7.056317 -0.033079 9 Cl -0.033079 -0.033079 7.056676 Mulliken atomic charges: 1 1 Si 1.128184 2 O -0.991081 3 Si 1.128184 4 Cl -0.211009 5 Cl -0.210827 6 Cl -0.210808 7 Cl -0.210808 8 Cl -0.210827 9 Cl -0.211009 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.128184 2 O -0.991081 3 Si 1.128184 4 Cl -0.211009 5 Cl -0.210827 6 Cl -0.210808 7 Cl -0.210808 8 Cl -0.210827 9 Cl -0.211009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1747.9108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0080 Y= 0.0137 Z= 0.0000 Tot= 0.0158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.3986 YY= -107.3992 ZZ= -107.7761 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1260 YY= 0.1254 ZZ= -0.2515 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8501 YYY= 0.0201 ZZZ= 0.0000 XYY= 5.8733 XXY= 0.0173 XXZ= 0.0000 XZZ= 0.0060 YZZ= 0.0083 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.8464 YYYY= -1007.0123 ZZZZ= -2911.0931 XXXY= 0.3287 XXXZ= 0.0000 YYYX= 0.4050 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -335.7805 XXZZ= -677.5927 YYZZ= -677.4266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1476 N-N= 2.298785502647D+02 E-N=-8.320359496885D+02 KE= 1.120896162981D+02 Symmetry A' KE= 9.028253895565D+01 Symmetry A" KE= 2.180707734250D+01 1|1|UNPC-CHWS-LAP15|FOpt|RB3LYP|LANL2DZ|Cl6O1Si2|SH1308|01-Nov-2010|0| |# opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity||Title Card Require d||0,1|Si,-4.1230477269,-6.131261462,2.2954091619|O,-4.125306917,-4.70 95956369,3.112481894|Si,-4.1225341423,-3.2914945357,3.935724416|Cl,-2. 9516508624,-7.5535749105,3.3885082666|Cl,-3.271084493,-5.8122174423,0. 3560570507|Cl,-6.141052461,-6.826132101,2.1123223636|Cl,-6.1403216335, -2.7851630122,4.4464798525|Cl,-3.2703536584,-1.7712095403,2.690236959| Cl,-2.9509228253,-3.52803506,5.7137534695||Version=IA32W-G09RevB.01|St ate=1-A'|HF=-172.921807|RMSD=7.584e-009|RMSF=8.043e-005|Dipole=-0.0036 162,0.002541,-0.0043979|Quadrupole=0.0937341,-0.1168661,0.023132,-0.00 01189,0.000118,-0.1213566|PG=CS [SG(O1),X(Cl6Si2)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 7 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 13:55:33 2010.