Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254236/Gau-18854.inp" -scrdir="/scratch/webmo-13362/254236/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18855. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------- #N B3LYP/gen OPT FREQ --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Cl4I(-1) B3LYP/6-311G** ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 I Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 Variables: B1 2.32 B2 2.32 B3 2.32 B4 2.32 A1 90. A2 90. A3 90. D1 180. D2 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.32 estimate D2E/DX2 ! ! R2 R(1,3) 2.32 estimate D2E/DX2 ! ! R3 R(1,4) 2.32 estimate D2E/DX2 ! ! R4 R(1,5) 2.32 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A8 L(3,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.320000 3 17 0 2.320000 0.000000 0.000000 4 17 0 -2.320000 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.320000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.320000 0.000000 3 Cl 2.320000 3.280975 0.000000 4 Cl 2.320000 3.280975 4.640000 0.000000 5 Cl 2.320000 4.640000 3.280975 3.280975 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.320000 0.000000 3 17 0 2.320000 0.000000 0.000000 4 17 0 -2.320000 0.000000 0.000000 5 17 0 0.000000 -2.320000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3425481 1.3425481 0.6712740 General basis read from cards: (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1074.4157298865 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 166 RedAO= T EigKep= 7.10D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (A2U) (EU) (EU) (EU) (EU) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (B1G) (B2G) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (B1G) (A2U) (B2U) (EG) (EG) (B2G) (A2G) (EU) (EU) (A1G) (A2U) (EU) (EU) (B1G) (A1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (B1G) (A1G) (A1G) (EG) (EG) (EU) (EU) (B2G) (EU) (EU) (A2U) (B2U) (A2G) (B2G) (EG) (EG) (B1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A2U) (A1G) (B1G) (A2G) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (A1G) (B1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2G) (B2U) (A2U) (B2G) (EU) (EU) (B1G) (A1G) (EG) (EG) (B2G) (A1G) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (B1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (B2U) (A2G) (B2G) (EU) (EU) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (B1G) (EU) (EU) (A1G) The electronic state of the initial guess is 1-A1G. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8760.48000986 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0004 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (A1G) (B1G) (A1G) (EG) (EG) (B2G) (EU) (EU) (A2U) (EU) (EU) (B2G) (B2U) (EG) (EG) (A2G) (B1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (A2U) (B1U) (A1U) (EG) (EG) (EU) (EU) (A1G) (B1G) (A2G) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (A1G) (A2U) (B1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2G) (B2U) (A2U) (B2G) (EU) (EU) (B1G) (A1G) (EG) (EG) (B2G) (A1G) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (B1G) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (B2U) (A2G) (B2G) (EU) (EU) (B1G) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (B2G) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (B1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-176.24678-165.65017-165.65017-165.64664 Alpha occ. eigenvalues -- -101.38111-101.38111-101.38111-101.38111 -35.74415 Alpha occ. eigenvalues -- -31.23674 -31.23674 -31.22542 -22.88967 -22.88961 Alpha occ. eigenvalues -- -22.88180 -22.88180 -22.87923 -9.29799 -9.29799 Alpha occ. eigenvalues -- -9.29795 -9.29792 -7.06020 -7.06020 -7.06020 Alpha occ. eigenvalues -- -7.06020 -7.05366 -7.05366 -7.05366 -7.05366 Alpha occ. eigenvalues -- -7.05352 -7.05352 -7.05352 -7.05352 -6.29653 Alpha occ. eigenvalues -- -4.70757 -4.70757 -4.68138 -1.98277 -1.98090 Alpha occ. eigenvalues -- -1.95907 -1.95907 -1.95217 -0.73996 -0.67637 Alpha occ. eigenvalues -- -0.67637 -0.64943 -0.51110 -0.32463 -0.32463 Alpha occ. eigenvalues -- -0.25900 -0.21845 -0.20501 -0.18529 -0.18529 Alpha occ. eigenvalues -- -0.17151 -0.17151 -0.16914 -0.14529 -0.11041 Alpha occ. eigenvalues -- -0.10397 Alpha virt. eigenvalues -- 0.09463 0.09463 0.31116 0.31116 0.33491 Alpha virt. eigenvalues -- 0.34115 0.35907 0.38002 0.39706 0.39706 Alpha virt. eigenvalues -- 0.40689 0.40752 0.40752 0.45642 0.45704 Alpha virt. eigenvalues -- 0.45704 0.46440 0.48675 0.49912 0.49912 Alpha virt. eigenvalues -- 0.52158 0.64480 0.67567 0.84139 0.90298 Alpha virt. eigenvalues -- 0.95298 0.95298 1.00207 1.00906 1.02201 Alpha virt. eigenvalues -- 1.02236 1.02413 1.02413 1.02790 1.02790 Alpha virt. eigenvalues -- 1.03042 1.03737 1.03799 1.07693 1.07693 Alpha virt. eigenvalues -- 1.07846 1.07846 1.12643 1.20554 1.20554 Alpha virt. eigenvalues -- 1.32115 1.40944 1.42328 1.59893 1.59893 Alpha virt. eigenvalues -- 2.22367 2.22367 2.25542 2.25542 2.27990 Alpha virt. eigenvalues -- 2.28013 2.28708 2.32613 2.38655 2.38655 Alpha virt. eigenvalues -- 2.41283 2.42817 4.07681 4.07681 4.09893 Alpha virt. eigenvalues -- 4.25225 4.32221 4.53887 6.06845 6.14305 Alpha virt. eigenvalues -- 6.14305 9.56027 9.64794 9.82254 9.82254 Alpha virt. eigenvalues -- 25.50183 25.50183 25.53881 25.53881 25.60209 Alpha virt. eigenvalues -- 25.61726 25.62823 25.70982 25.91302 25.91302 Alpha virt. eigenvalues -- 25.95644 26.10021 27.78082 28.40902 28.49001 Alpha virt. eigenvalues -- 28.49001 28.61835 28.61835 28.62624 28.72944 Alpha virt. eigenvalues -- 28.82759 127.94755 128.01014 128.01014 151.55966 Alpha virt. eigenvalues -- 215.51033 215.59954 215.80352 215.803521901.69439 Condensed to atoms (all electrons): 1 2 3 4 5 1 I 52.983983 -0.190445 -0.190445 -0.190445 -0.190445 2 Cl -0.190445 17.646021 -0.014342 -0.014342 0.017558 3 Cl -0.190445 -0.014342 17.646021 0.017558 -0.014342 4 Cl -0.190445 -0.014342 0.017558 17.646021 -0.014342 5 Cl -0.190445 0.017558 -0.014342 -0.014342 17.646021 Mulliken charges: 1 1 I 0.777799 2 Cl -0.444450 3 Cl -0.444450 4 Cl -0.444450 5 Cl -0.444450 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.777799 2 Cl -0.444450 3 Cl -0.444450 4 Cl -0.444450 5 Cl -0.444450 Electronic spatial extent (au): = 1523.6837 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9086 YY= -103.9086 ZZ= -83.6015 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7690 YY= -6.7690 ZZ= 13.5381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.5037 YYYY= -1120.5037 ZZZZ= -109.3786 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -343.7567 XXZZ= -191.4932 YYZZ= -191.4932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.074415729886D+03 E-N=-2.297023978043D+04 KE= 8.756762578343D+03 Symmetry AG KE= 4.684679377393D+03 Symmetry B1G KE= 2.838264254249D+02 Symmetry B2G KE= 2.381141243354D+02 Symmetry B3G KE= 2.381141243354D+02 Symmetry AU KE=-4.446922975089D-21 Symmetry B1U KE= 8.920666107382D+02 Symmetry B2U KE= 1.209980958058D+03 Symmetry B3U KE= 1.209980958058D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.081141998 3 17 0.081141998 0.000000000 0.000000000 4 17 -0.081141998 0.000000000 0.000000000 5 17 0.000000000 0.000000000 -0.081141998 ------------------------------------------------------------------- Cartesian Forces: Max 0.081141998 RMS 0.041901548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081141998 RMS 0.041901548 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14868 R2 0.00000 0.14868 R3 0.00000 0.00000 0.14868 R4 0.00000 0.00000 0.00000 0.14868 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.14868 Eigenvalues --- 0.14868 0.14868 0.14868 0.25000 RFO step: Lambda=-1.04160533D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.07745967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.29D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38416 0.08114 0.00000 0.15000 0.15000 4.53416 R2 4.38416 0.08114 0.00000 0.15000 0.15000 4.53416 R3 4.38416 0.08114 0.00000 0.15000 0.15000 4.53416 R4 4.38416 0.08114 0.00000 0.15000 0.15000 4.53416 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.081142 0.000450 NO RMS Force 0.041902 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.077460 0.001200 NO Predicted change in Energy=-4.199456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.399377 3 17 0 2.399377 0.000000 0.000000 4 17 0 -2.399377 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.399377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.399377 0.000000 3 Cl 2.399377 3.393231 0.000000 4 Cl 2.399377 3.393231 4.798753 0.000000 5 Cl 2.399377 4.798753 3.393231 3.393231 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.399377 0.000000 3 17 0 2.399377 0.000000 0.000000 4 17 0 -2.399377 0.000000 0.000000 5 17 0 0.000000 -2.399377 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551886 1.2551886 0.6275943 Basis read from rwf: (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1038.8717272542 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 166 RedAO= T EigKep= 7.10D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8760.51846644 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0005 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.048632696 3 17 0.048632696 0.000000000 0.000000000 4 17 -0.048632696 0.000000000 0.000000000 5 17 0.000000000 0.000000000 -0.048632696 ------------------------------------------------------------------- Cartesian Forces: Max 0.048632696 RMS 0.025113816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048632696 RMS 0.025113816 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.85D-02 DEPred=-4.20D-02 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.16D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16569 R2 0.01701 0.16569 R3 0.01701 0.01701 0.16569 R4 0.01701 0.01701 0.01701 0.16569 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10327956 RMS(Int)= 0.05163978 Iteration 2 RMS(Cart)= 0.05163978 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53416 0.04863 0.30000 0.00000 0.30000 4.83416 R2 4.53416 0.04863 0.30000 0.00000 0.30000 4.83416 R3 4.53416 0.04863 0.30000 0.00000 0.30000 4.83416 R4 4.53416 0.04863 0.30000 0.00000 0.30000 4.83416 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.048633 0.000450 NO RMS Force 0.025114 0.000300 NO Maximum Displacement 0.300000 0.001800 NO RMS Displacement 0.154919 0.001200 NO Predicted change in Energy=-1.934807D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.558130 3 17 0 2.558130 0.000000 0.000000 4 17 0 -2.558130 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.558130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.558130 0.000000 3 Cl 2.558130 3.617742 0.000000 4 Cl 2.558130 3.617742 5.116259 0.000000 5 Cl 2.558130 5.116259 3.617742 3.617742 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.558130 0.000000 3 17 0 2.558130 0.000000 0.000000 4 17 0 -2.558130 0.000000 0.000000 5 17 0 0.000000 -2.558130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1042329 1.1042329 0.5521164 Basis read from rwf: (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 974.4011222706 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 166 RedAO= T EigKep= 7.09D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8760.54931011 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0006 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.007077790 3 17 0.007077790 0.000000000 0.000000000 4 17 -0.007077790 0.000000000 0.000000000 5 17 0.000000000 0.000000000 -0.007077790 ------------------------------------------------------------------- Cartesian Forces: Max 0.007077790 RMS 0.003654955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007077790 RMS 0.003654955 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14614 R2 -0.00254 0.14614 R3 -0.00254 -0.00254 0.14614 R4 -0.00254 -0.00254 -0.00254 0.14614 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.12615 0.12615 0.13852 Eigenvalues --- 0.14868 0.14868 0.14868 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.26705. Iteration 1 RMS(Cart)= 0.04137062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.83416 0.00708 0.08011 0.00000 0.08011 4.91428 R2 4.83416 0.00708 0.08011 0.00000 0.08011 4.91428 R3 4.83416 0.00708 0.08011 0.00000 0.08011 4.91428 R4 4.83416 0.00708 0.08011 0.00000 0.08011 4.91428 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007078 0.000450 NO RMS Force 0.003655 0.000300 NO Maximum Displacement 0.080114 0.001800 NO RMS Displacement 0.041371 0.001200 NO Predicted change in Energy=-4.900564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.600524 3 17 0 2.600524 0.000000 0.000000 4 17 0 -2.600524 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.600524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.600524 0.000000 3 Cl 2.600524 3.677697 0.000000 4 Cl 2.600524 3.677697 5.201048 0.000000 5 Cl 2.600524 5.201048 3.677697 3.677697 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.600524 0.000000 3 17 0 2.600524 0.000000 0.000000 4 17 0 -2.600524 0.000000 0.000000 5 17 0 0.000000 -2.600524 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685234 1.0685234 0.5342617 Basis read from rwf: (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 958.5161771928 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 166 RedAO= T EigKep= 7.09D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8760.55037442 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0006 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000218739 3 17 -0.000218739 0.000000000 0.000000000 4 17 0.000218739 0.000000000 0.000000000 5 17 0.000000000 0.000000000 0.000218739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218739 RMS 0.000112956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218739 RMS 0.000112956 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.06D-03 DEPred=-4.90D-04 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4853D-01 4.8068D-01 Trust test= 2.17D+00 RLast= 1.60D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13428 R2 -0.01440 0.13428 R3 -0.01440 -0.01440 0.13428 R4 -0.01440 -0.01440 -0.01440 0.13428 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.09108 0.12615 0.12615 Eigenvalues --- 0.14868 0.14868 0.14868 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03276. Iteration 1 RMS(Cart)= 0.00135536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.37D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91428 -0.00022 -0.00262 0.00000 -0.00262 4.91165 R2 4.91428 -0.00022 -0.00262 0.00000 -0.00262 4.91165 R3 4.91428 -0.00022 -0.00262 0.00000 -0.00262 4.91165 R4 4.91428 -0.00022 -0.00262 0.00000 -0.00262 4.91165 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.001355 0.001200 NO Predicted change in Energy=-1.041636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.599135 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.599135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.599135 0.000000 3 Cl 2.599135 3.675732 0.000000 4 Cl 2.599135 3.675732 5.198271 0.000000 5 Cl 2.599135 5.198271 3.675732 3.675732 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.599135 0.000000 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 -2.599135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0696656 1.0696656 0.5348328 Basis read from rwf: (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 959.0283786570 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 166 RedAO= T EigKep= 7.09D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (A1G) (B1G) (B2G) (B2G) (B2G) (A2G) (B2G) (B2G) (A2G) (B2G) (A2G) (B2G) (A2G) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (EG) (B1U) (A1U) (A2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (A2U) (A2U) (B2U) (B2U) (A2U) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) (EU) 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -8760.55037557 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0006 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000105 3 17 0.000000105 0.000000000 0.000000000 4 17 -0.000000105 0.000000000 0.000000000 5 17 0.000000000 0.000000000 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000105 RMS 0.000000054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000054 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.15D-06 DEPred=-1.04D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-03 DXNew= 8.4853D-01 1.5748D-02 Trust test= 1.10D+00 RLast= 5.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13236 R2 -0.01632 0.13236 R3 -0.01632 -0.01632 0.13236 R4 -0.01632 -0.01632 -0.01632 0.13236 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00230 A6 0.00000 0.00000 0.00000 0.00000 0.00230 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.00230 A8 0.00000 0.00230 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.08338 0.12615 0.12615 Eigenvalues --- 0.14868 0.14868 0.14868 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.52748132D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99952 0.00048 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R2 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R3 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R4 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.663622D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5991 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5991 -DE/DX = 0.0 ! ! R3 R(1,4) 2.5991 -DE/DX = 0.0 ! ! R4 R(1,5) 2.5991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.599135 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.599135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.599135 0.000000 3 Cl 2.599135 3.675732 0.000000 4 Cl 2.599135 3.675732 5.198271 0.000000 5 Cl 2.599135 5.198271 3.675732 3.675732 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.599135 0.000000 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 -2.599135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0696656 1.0696656 0.5348328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B2U) (B2G) (EG) (EG) (A2G) (B1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (A2G) (EU) (EU) (B1U) (A1U) (EG) (EG) (A2U) (A1G) (B1G) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (B2G) (B2U) (A2G) (B1G) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (B2G) (B2U) (A2G) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (B1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-176.28178-165.68527-165.68527-165.68196 Alpha occ. eigenvalues -- -101.39964-101.39964-101.39964-101.39964 -35.77718 Alpha occ. eigenvalues -- -31.26940 -31.26940 -31.25955 -22.92242 -22.92239 Alpha occ. eigenvalues -- -22.91555 -22.91555 -22.91328 -9.31245 -9.31245 Alpha occ. eigenvalues -- -9.31241 -9.31240 -7.07563 -7.07563 -7.07563 Alpha occ. eigenvalues -- -7.07563 -7.06823 -7.06823 -7.06823 -7.06823 Alpha occ. eigenvalues -- -7.06802 -7.06802 -7.06802 -7.06802 -6.32476 Alpha occ. eigenvalues -- -4.73397 -4.73397 -4.71218 -2.00520 -2.00501 Alpha occ. eigenvalues -- -1.98685 -1.98685 -1.98062 -0.69462 -0.66010 Alpha occ. eigenvalues -- -0.66010 -0.65020 -0.55052 -0.30444 -0.30444 Alpha occ. eigenvalues -- -0.24272 -0.20124 -0.20124 -0.18371 -0.18371 Alpha occ. eigenvalues -- -0.17604 -0.17604 -0.17589 -0.16184 -0.15725 Alpha occ. eigenvalues -- -0.14334 Alpha virt. eigenvalues -- -0.00285 -0.00285 0.31102 0.31102 0.31967 Alpha virt. eigenvalues -- 0.35384 0.35719 0.37428 0.37428 0.38188 Alpha virt. eigenvalues -- 0.39682 0.41846 0.41846 0.44687 0.46490 Alpha virt. eigenvalues -- 0.46490 0.46960 0.49993 0.51846 0.51846 Alpha virt. eigenvalues -- 0.53446 0.54275 0.55246 0.83485 0.85489 Alpha virt. eigenvalues -- 0.90381 0.90381 1.00091 1.01340 1.01522 Alpha virt. eigenvalues -- 1.01522 1.01813 1.01814 1.01829 1.01829 Alpha virt. eigenvalues -- 1.01840 1.01977 1.02030 1.02338 1.02338 Alpha virt. eigenvalues -- 1.02400 1.02400 1.03865 1.11772 1.11772 Alpha virt. eigenvalues -- 1.23522 1.23550 1.36161 1.53858 1.53858 Alpha virt. eigenvalues -- 2.23773 2.23773 2.24517 2.24517 2.26153 Alpha virt. eigenvalues -- 2.26892 2.27848 2.29438 2.31108 2.32125 Alpha virt. eigenvalues -- 2.32863 2.32863 4.01771 4.02082 4.02082 Alpha virt. eigenvalues -- 4.08109 4.28190 4.29835 6.03195 6.10447 Alpha virt. eigenvalues -- 6.10447 9.54752 9.56913 9.71567 9.71567 Alpha virt. eigenvalues -- 25.51410 25.51410 25.52782 25.52782 25.54439 Alpha virt. eigenvalues -- 25.55192 25.60679 25.67005 25.71053 25.71053 Alpha virt. eigenvalues -- 25.78716 25.78960 27.70102 28.36885 28.42659 Alpha virt. eigenvalues -- 28.42659 28.57013 28.57352 28.57352 28.64945 Alpha virt. eigenvalues -- 28.69925 127.90714 127.95455 127.95455 151.51991 Alpha virt. eigenvalues -- 215.48629 215.50377 215.67349 215.673491901.65394 Condensed to atoms (all electrons): 1 2 3 4 5 1 I 52.192473 -0.001894 -0.001894 -0.001894 -0.001894 2 Cl -0.001894 17.483133 -0.016428 -0.016428 0.005392 3 Cl -0.001894 -0.016428 17.483133 0.005392 -0.016428 4 Cl -0.001894 -0.016428 0.005392 17.483133 -0.016428 5 Cl -0.001894 0.005392 -0.016428 -0.016428 17.483133 Mulliken charges: 1 1 I 0.815102 2 Cl -0.453775 3 Cl -0.453775 4 Cl -0.453775 5 Cl -0.453775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.815102 2 Cl -0.453775 3 Cl -0.453775 4 Cl -0.453775 5 Cl -0.453775 Electronic spatial extent (au): = 1864.4044 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3138 YY= -108.3138 ZZ= -84.5915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9075 YY= -7.9075 ZZ= 15.8149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1385.0758 YYYY= -1385.0758 ZZZZ= -112.3304 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.8281 XXZZ= -233.0401 YYZZ= -233.0401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.590283786570D+02 E-N=-2.273629861164D+04 KE= 8.755364234075D+03 Symmetry AG KE= 4.683716534383D+03 Symmetry B1G KE= 2.838197466265D+02 Symmetry B2G KE= 2.382018626874D+02 Symmetry B3G KE= 2.382018626874D+02 Symmetry AU KE= 6.097306071823D-35 Symmetry B1U KE= 8.919651183778D+02 Symmetry B2U KE= 1.209729554656D+03 Symmetry B3U KE= 1.209729554656D+03 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: I Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Cl,1,B4,3,A3,2,D2,0 Variables: B1=2.59913528 B2=2.59913528 B3=2.59913528 B4=2.59913528 A1=90. A2=90. A3=90. D1=180. D2=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\Gen\Cl4I1(1-)\BESSELMAN\12-Apr-2018\0 \\#N B3LYP/gen OPT FREQ\\Cl4I(-1) B3LYP/6-311G**\\-1,1\I,0.,0.,0.\Cl,0 .,0.,2.5991352798\Cl,2.5991352798,0.,0.\Cl,-2.5991352798,0.,0.\Cl,0.,0 .,-2.5991352798\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-8760.5503756 \RMSD=2.042e-09\RMSF=5.442e-08\Dipole=0.,0.,0.\Quadrupole=-5.8790012,1 1.7580023,-5.8790012,0.,0.,0.\PG=D04H [O(I1),2C2'(Cl1.Cl1)]\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 3 minutes 38.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:22:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" ----------------------- Cl4I(-1) B3LYP/6-311G** ----------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. I,0,0.,0.,0. Cl,0,0.,0.,2.5991352798 Cl,0,2.5991352798,0.,0. Cl,0,-2.5991352798,0.,0. Cl,0,0.,0.,-2.5991352798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5991 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.5991 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.5991 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.5991 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(3,1,4,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.599135 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.599135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 Cl 2.599135 0.000000 3 Cl 2.599135 3.675732 0.000000 4 Cl 2.599135 3.675732 5.198271 0.000000 5 Cl 2.599135 5.198271 3.675732 3.675732 0.000000 Stoichiometry Cl4I(1-) Framework group D4H[O(I),2C2'(Cl.Cl)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.599135 0.000000 3 17 0 2.599135 0.000000 0.000000 4 17 0 -2.599135 0.000000 0.000000 5 17 0 0.000000 -2.599135 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0696656 1.0696656 0.5348328 Basis read from chk: "/scratch/webmo-13362/254236/Gau-18855.chk" (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 17 symmetry adapted cartesian basis functions of B1G symmetry. There are 12 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 29 symmetry adapted cartesian basis functions of B2U symmetry. There are 29 symmetry adapted cartesian basis functions of B3U symmetry. There are 46 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 28 symmetry adapted basis functions of B2U symmetry. There are 28 symmetry adapted basis functions of B3U symmetry. 166 basis functions, 289 primitive gaussians, 175 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 959.0283786570 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. GSVD: received Info= 1 from GESDD. NBasis= 166 RedAO= T EigKep= 7.09D-03 NBF= 46 17 12 12 2 21 28 28 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 46 17 12 12 2 21 28 28 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/254236/Gau-18855.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B2U) (B2G) (EG) (EG) (A2G) (B1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (A2G) (EU) (EU) (B1U) (A1U) (EG) (EG) (A2U) (A1G) (B1G) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (B2G) (B2U) (A2G) (B1G) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (B2G) (B2U) (A2G) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (B1G) (EU) (EU) (A1G) 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -8760.55037557 A.U. after 1 cycles NFock= 1 Conv=0.29D-09 -V/T= 2.0006 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 166 NOA= 61 NOB= 61 NVA= 105 NVB= 105 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.12D-14 1.11D-08 XBig12= 4.32D+02 1.62D+01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.12D-14 1.11D-08 XBig12= 1.23D+02 3.08D+00. 9 vectors produced by pass 2 Test12= 7.12D-14 1.11D-08 XBig12= 6.74D+00 6.85D-01. 9 vectors produced by pass 3 Test12= 7.12D-14 1.11D-08 XBig12= 2.63D-01 1.68D-01. 9 vectors produced by pass 4 Test12= 7.12D-14 1.11D-08 XBig12= 2.62D-03 1.37D-02. 9 vectors produced by pass 5 Test12= 7.12D-14 1.11D-08 XBig12= 1.38D-05 6.82D-04. 8 vectors produced by pass 6 Test12= 7.12D-14 1.11D-08 XBig12= 1.07D-07 1.17D-04. 7 vectors produced by pass 7 Test12= 7.12D-14 1.11D-08 XBig12= 3.02D-09 1.90D-05. 3 vectors produced by pass 8 Test12= 7.12D-14 1.11D-08 XBig12= 9.87D-11 2.24D-06. 2 vectors produced by pass 9 Test12= 7.12D-14 1.11D-08 XBig12= 2.06D-11 1.33D-06. 1 vectors produced by pass 10 Test12= 7.12D-14 1.11D-08 XBig12= 6.60D-13 4.38D-07. 1 vectors produced by pass 11 Test12= 7.12D-14 1.11D-08 XBig12= 1.03D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 76 with 9 vectors. Isotropic polarizability for W= 0.000000 116.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B1G) (A1G) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (A2G) (B2U) (A2U) (EG) (EG) (A1G) (EU) (EU) (A2U) (B1G) (B2G) (EG) (EG) (A1G) (A1G) (EU) (EU) (B1G) (A1G) (EU) (EU) (A2U) (B2G) (B1G) (EG) (EG) (EU) (EU) (B2U) (A2G) (A1G) (A2U) Virtual (EU) (EU) (EU) (EU) (A2U) (B2G) (A1G) (EG) (EG) (B1G) (A1G) (EU) (EU) (A2U) (EU) (EU) (B2U) (B2G) (EG) (EG) (A2G) (B1G) (A1G) (A1G) (B1G) (EU) (EU) (B2U) (A2G) (EU) (EU) (B1U) (A1U) (EG) (EG) (A2U) (A1G) (B1G) (EU) (EU) (EG) (EG) (B2G) (EU) (EU) (B1G) (A1G) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (A2U) (B2G) (B2U) (A2G) (B1G) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (A1G) (B1G) (EU) (EU) (EG) (EG) (EU) (EU) (A2U) (B2G) (B2U) (A2G) (EU) (EU) (A1G) (B1G) (A1G) (A2U) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A2U) (EU) (EU) (A1G) (A1G) (B1G) (EU) (EU) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- **********-176.28178-165.68527-165.68527-165.68196 Alpha occ. eigenvalues -- -101.39964-101.39964-101.39964-101.39964 -35.77718 Alpha occ. eigenvalues -- -31.26940 -31.26940 -31.25955 -22.92242 -22.92239 Alpha occ. eigenvalues -- -22.91555 -22.91555 -22.91328 -9.31245 -9.31245 Alpha occ. eigenvalues -- -9.31241 -9.31240 -7.07563 -7.07563 -7.07563 Alpha occ. eigenvalues -- -7.07563 -7.06823 -7.06823 -7.06823 -7.06823 Alpha occ. eigenvalues -- -7.06802 -7.06802 -7.06802 -7.06802 -6.32476 Alpha occ. eigenvalues -- -4.73397 -4.73397 -4.71218 -2.00520 -2.00501 Alpha occ. eigenvalues -- -1.98685 -1.98685 -1.98062 -0.69462 -0.66010 Alpha occ. eigenvalues -- -0.66010 -0.65020 -0.55052 -0.30444 -0.30444 Alpha occ. eigenvalues -- -0.24272 -0.20124 -0.20124 -0.18371 -0.18371 Alpha occ. eigenvalues -- -0.17604 -0.17604 -0.17589 -0.16184 -0.15725 Alpha occ. eigenvalues -- -0.14334 Alpha virt. eigenvalues -- -0.00285 -0.00285 0.31102 0.31102 0.31967 Alpha virt. eigenvalues -- 0.35384 0.35719 0.37428 0.37428 0.38188 Alpha virt. eigenvalues -- 0.39682 0.41846 0.41846 0.44687 0.46490 Alpha virt. eigenvalues -- 0.46490 0.46960 0.49993 0.51846 0.51846 Alpha virt. eigenvalues -- 0.53446 0.54275 0.55246 0.83485 0.85489 Alpha virt. eigenvalues -- 0.90381 0.90381 1.00091 1.01340 1.01522 Alpha virt. eigenvalues -- 1.01522 1.01813 1.01814 1.01829 1.01829 Alpha virt. eigenvalues -- 1.01840 1.01977 1.02030 1.02338 1.02338 Alpha virt. eigenvalues -- 1.02400 1.02400 1.03865 1.11772 1.11772 Alpha virt. eigenvalues -- 1.23522 1.23550 1.36161 1.53858 1.53858 Alpha virt. eigenvalues -- 2.23773 2.23773 2.24517 2.24517 2.26153 Alpha virt. eigenvalues -- 2.26892 2.27848 2.29438 2.31108 2.32125 Alpha virt. eigenvalues -- 2.32863 2.32863 4.01771 4.02082 4.02082 Alpha virt. eigenvalues -- 4.08109 4.28190 4.29835 6.03195 6.10447 Alpha virt. eigenvalues -- 6.10447 9.54752 9.56913 9.71567 9.71567 Alpha virt. eigenvalues -- 25.51410 25.51410 25.52782 25.52782 25.54439 Alpha virt. eigenvalues -- 25.55192 25.60679 25.67005 25.71053 25.71053 Alpha virt. eigenvalues -- 25.78716 25.78960 27.70102 28.36885 28.42659 Alpha virt. eigenvalues -- 28.42659 28.57013 28.57352 28.57352 28.64945 Alpha virt. eigenvalues -- 28.69925 127.90714 127.95455 127.95455 151.51991 Alpha virt. eigenvalues -- 215.48629 215.50377 215.67349 215.673491901.65394 Condensed to atoms (all electrons): 1 2 3 4 5 1 I 52.192473 -0.001894 -0.001894 -0.001894 -0.001894 2 Cl -0.001894 17.483133 -0.016428 -0.016428 0.005392 3 Cl -0.001894 -0.016428 17.483133 0.005392 -0.016428 4 Cl -0.001894 -0.016428 0.005392 17.483133 -0.016428 5 Cl -0.001894 0.005392 -0.016428 -0.016428 17.483133 Mulliken charges: 1 1 I 0.815102 2 Cl -0.453775 3 Cl -0.453775 4 Cl -0.453775 5 Cl -0.453775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 0.815102 2 Cl -0.453775 3 Cl -0.453775 4 Cl -0.453775 5 Cl -0.453775 APT charges: 1 1 I 2.191186 2 Cl -0.797796 3 Cl -0.797796 4 Cl -0.797796 5 Cl -0.797796 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 I 2.191186 2 Cl -0.797796 3 Cl -0.797796 4 Cl -0.797796 5 Cl -0.797796 Electronic spatial extent (au): = 1864.4044 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.3138 YY= -108.3138 ZZ= -84.5915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9075 YY= -7.9075 ZZ= 15.8149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1385.0758 YYYY= -1385.0758 ZZZZ= -112.3304 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -425.8281 XXZZ= -233.0401 YYZZ= -233.0401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.590283786570D+02 E-N=-2.273629861055D+04 KE= 8.755364233471D+03 Symmetry AG KE= 4.683716534251D+03 Symmetry B1G KE= 2.838197465221D+02 Symmetry B2G KE= 2.382018626252D+02 Symmetry B3G KE= 2.382018626252D+02 Symmetry AU KE= 2.223461486544D-21 Symmetry B1U KE= 8.919651182992D+02 Symmetry B2U KE= 1.209729554574D+03 Symmetry B3U KE= 1.209729554574D+03 Exact polarizability: 155.607 0.000 155.607 0.000 0.000 37.867 Approx polarizability: 326.589 0.000 326.589 0.000 0.000 54.076 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -10.6197 -0.0139 0.0075 0.0236 13.0701 13.0701 Low frequencies --- 73.5602 95.3862 95.3862 Diagonal vibrational polarizability: 98.8521165 98.8521171 18.5771928 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U EU EU Frequencies -- 73.5602 95.3862 95.3862 Red. masses -- 34.9689 38.2703 38.2703 Frc consts -- 0.1115 0.2052 0.2052 IR Inten -- 0.0000 0.2249 0.2249 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 -0.19 0.00 -0.19 0.00 0.00 2 17 0.00 0.00 0.50 0.00 -0.29 0.00 0.63 0.00 0.00 3 17 0.00 0.00 -0.50 0.00 0.63 0.00 -0.29 0.00 0.00 4 17 0.00 0.00 -0.50 0.00 0.63 0.00 -0.29 0.00 0.00 5 17 0.00 0.00 0.50 0.00 -0.29 0.00 0.63 0.00 0.00 4 5 6 B2G A2U B1G Frequencies -- 112.4676 137.4530 219.2287 Red. masses -- 34.9689 56.3865 34.9689 Frc consts -- 0.2606 0.6277 0.9902 IR Inten -- 0.0000 13.0423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 0.00 2 17 0.50 0.00 0.00 0.00 0.00 -0.44 0.00 -0.50 0.00 3 17 0.00 0.50 0.00 0.00 0.00 -0.44 0.50 0.00 0.00 4 17 0.00 -0.50 0.00 0.00 0.00 -0.44 -0.50 0.00 0.00 5 17 -0.50 0.00 0.00 0.00 0.00 -0.44 0.00 0.50 0.00 7 8 9 A1G EU EU Frequencies -- 251.3729 258.6029 258.6029 Red. masses -- 34.9689 49.5008 49.5008 Frc consts -- 1.3019 1.9504 1.9504 IR Inten -- 0.0000 243.9986 243.9986 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.40 0.00 0.40 0.00 0.00 2 17 0.00 0.50 0.00 0.00 -0.64 0.00 -0.08 0.00 0.00 3 17 0.50 0.00 0.00 0.00 -0.08 0.00 -0.64 0.00 0.00 4 17 -0.50 0.00 0.00 0.00 -0.08 0.00 -0.64 0.00 0.00 5 17 0.00 -0.50 0.00 0.00 -0.64 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 266.77581 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1687.201241 1687.201241 3374.402481 X 1.000000 0.000000 0.000000 Y 0.000000 1.000000 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05134 0.05134 0.02567 Rotational constants (GHZ): 1.06967 1.06967 0.53483 Zero-point vibrational energy 8984.3 (Joules/Mol) 2.14730 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.84 137.24 137.24 161.82 197.76 (Kelvin) 315.42 361.67 372.07 372.07 Zero-point correction= 0.003422 (Hartree/Particle) Thermal correction to Energy= 0.011869 Thermal correction to Enthalpy= 0.012813 Thermal correction to Gibbs Free Energy= -0.031561 Sum of electronic and zero-point Energies= -8760.546954 Sum of electronic and thermal Energies= -8760.538506 Sum of electronic and thermal Enthalpies= -8760.537562 Sum of electronic and thermal Free Energies= -8760.581937 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.448 22.757 93.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.643 Rotational 0.889 2.981 26.509 Vibrational 5.671 16.795 24.242 Vibration 1 0.599 1.966 4.056 Vibration 2 0.603 1.952 3.546 Vibration 3 0.603 1.952 3.546 Vibration 4 0.607 1.939 3.226 Vibration 5 0.614 1.916 2.839 Vibration 6 0.647 1.812 1.965 Vibration 7 0.663 1.760 1.721 Vibration 8 0.667 1.748 1.671 Vibration 9 0.667 1.748 1.671 Q Log10(Q) Ln(Q) Total Bot 0.328995D+15 14.517189 33.427064 Total V=0 0.123359D+17 16.091172 37.051293 Vib (Bot) 0.138514D+02 1.141493 2.628384 Vib (Bot) 1 0.280234D+01 0.447521 1.030456 Vib (Bot) 2 0.215342D+01 0.333129 0.767058 Vib (Bot) 3 0.215342D+01 0.333129 0.767058 Vib (Bot) 4 0.182011D+01 0.260097 0.598896 Vib (Bot) 5 0.148032D+01 0.170355 0.392257 Vib (Bot) 6 0.902563D+00 -0.044523 -0.102517 Vib (Bot) 7 0.775917D+00 -0.110185 -0.253710 Vib (Bot) 8 0.751596D+00 -0.124015 -0.285556 Vib (Bot) 9 0.751596D+00 -0.124015 -0.285556 Vib (V=0) 0.519368D+03 2.715475 6.252613 Vib (V=0) 1 0.334660D+01 0.524604 1.207945 Vib (V=0) 2 0.271071D+01 0.433082 0.997209 Vib (V=0) 3 0.271071D+01 0.433082 0.997209 Vib (V=0) 4 0.238754D+01 0.377950 0.870262 Vib (V=0) 5 0.206248D+01 0.314390 0.723909 Vib (V=0) 6 0.153180D+01 0.185203 0.426446 Vib (V=0) 7 0.142306D+01 0.153224 0.352812 Vib (V=0) 8 0.140272D+01 0.146970 0.338411 Vib (V=0) 9 0.140272D+01 0.146970 0.338411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.171267D+09 8.233675 18.958737 Rotational 0.138683D+06 5.142022 11.839943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.000000101 3 17 0.000000101 0.000000000 0.000000000 4 17 -0.000000101 0.000000000 0.000000000 5 17 0.000000000 0.000000000 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000101 RMS 0.000000052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000101 RMS 0.000000052 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06366 R2 0.00500 0.06366 R3 0.00500 0.00995 0.06366 R4 0.00995 0.00500 0.00500 0.06366 A1 -0.00136 -0.00136 0.00136 0.00136 0.03960 A2 -0.00136 0.00136 -0.00136 0.00136 -0.02524 A3 0.00136 -0.00136 0.00136 -0.00136 -0.02524 A4 0.00136 0.00136 -0.00136 -0.00136 0.01087 A5 0.00000 0.00272 -0.00272 0.00000 -0.01437 A6 0.00272 0.00000 0.00000 -0.00272 -0.01437 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.03960 A3 0.01087 0.03960 A4 -0.02524 -0.02524 0.03960 A5 0.01437 -0.01437 0.01437 0.02873 A6 -0.01437 0.01437 0.01437 0.00000 0.02873 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A7 A8 D1 D2 D3 A7 0.01277 A8 -0.00634 0.05107 D1 -0.01277 0.00634 0.01277 D2 0.01277 -0.00634 -0.01277 0.01277 D3 0.00448 -0.03611 -0.00448 0.00448 0.02554 ITU= 0 Eigenvalues --- 0.03405 0.04983 0.04983 0.06134 0.06134 Eigenvalues --- 0.06360 0.08086 0.08362 0.10095 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.21D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R2 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R3 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 R4 4.91165 0.00000 0.00000 0.00000 0.00000 4.91166 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.442870D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.5991 -DE/DX = 0.0 ! ! R2 R(1,3) 2.5991 -DE/DX = 0.0 ! ! R3 R(1,4) 2.5991 -DE/DX = 0.0 ! ! R4 R(1,5) 2.5991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\Gen\Cl4I1(1-)\BESSELMAN\12-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\ Cl4I(-1) B3LYP/6-311G**\\-1,1\I,0.,0.,0.\Cl,0.,0.,2.5991352798\Cl,2.59 91352798,0.,0.\Cl,-2.5991352798,0.,0.\Cl,0.,0.,-2.5991352798\\Version= EM64L-G09RevD.01\State=1-A1G\HF=-8760.5503756\RMSD=2.861e-10\RMSF=5.21 9e-08\ZeroPoint=0.0034219\Thermal=0.0118692\Dipole=0.,0.,0.\DipoleDeri v=3.0528814,0.,0.,0.,0.4677949,0.,0.,0.,3.0528814,-0.2688025,0.,0.,0., -0.3669487,0.,0.,0.,-1.7576382,-1.7576382,0.,0.,0.,-0.3669487,0.,0.,0. ,-0.2688025,-1.7576382,0.,0.,0.,-0.3669487,0.,0.,0.,-0.2688025,-0.2688 025,0.,0.,0.,-0.3669487,0.,0.,0.,-1.7576382\Polar=155.6070482,0.,37.86 73931,0.,0.,155.6070483\PG=D04H [O(I1),2C2'(Cl1.Cl1)]\NImag=0\\0.13534 935,0.,0.04757273,0.,0.,0.13534935,-0.01174381,0.,0.,0.00891133,0.,-0. 01189318,0.,0.,0.00487652,0.,0.,-0.05593086,0.,0.,0.06366279,-0.055930 86,0.,0.,0.00110800,0.,0.00500460,0.06366279,0.,-0.01189318,0.,0.,0.00 118311,0.,0.,0.00487652,0.,0.,-0.01174381,0.00422204,0.,0.00110800,0., 0.,0.00891133,-0.05593086,0.,0.,0.00110800,0.,-0.00500460,-0.00994794, 0.,0.,0.06366279,0.,-0.01189318,0.,0.,0.00118311,0.,0.,0.00465045,0.,0 .,0.00487652,0.,0.,-0.01174381,-0.00422204,0.,0.00110800,0.,0.,0.00061 648,0.,0.,0.00891133,-0.01174381,0.,0.,0.00061648,0.,0.,0.00110800,0., -0.00422204,0.00110800,0.,0.00422204,0.00891133,0.,-0.01189318,0.,0.,0 .00465045,0.,0.,0.00118311,0.,0.,0.00118311,0.,0.,0.00487652,0.,0.,-0. 05593086,0.,0.,-0.00994794,-0.00500460,0.,0.00110800,0.00500460,0.,0.0 0110800,0.,0.,0.06366279\\0.,0.,0.,0.,0.,-0.00000010,-0.00000010,0.,0. ,0.00000010,0.,0.,0.,0.,0.00000010\\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 57.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 20:22:10 2018.