Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Optimisation of SF4 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.51118 0.39936 0. F 1.07882 0.39936 0. F -0.51118 0.39936 1.59 F -0.51118 -1.19064 0. F -0.51118 0.39936 -1.59 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.59 estimate D2E/DX2 ! ! R2 R(1,3) 1.59 estimate D2E/DX2 ! ! R3 R(1,4) 1.59 estimate D2E/DX2 ! ! R4 R(1,5) 1.59 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(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A6 L(3,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A7 L(3,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,4) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 23 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.511182 0.399361 0.000000 2 9 0 1.078818 0.399361 0.000000 3 9 0 -0.511182 0.399361 1.590000 4 9 0 -0.511182 -1.190639 0.000000 5 9 0 -0.511182 0.399361 -1.590000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.590000 0.000000 3 F 1.590000 2.248600 0.000000 4 F 1.590000 2.248600 2.248600 0.000000 5 F 1.590000 2.248600 3.180000 2.248600 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.389181 2 9 0 0.000000 1.124300 -0.735119 3 9 0 1.590000 0.000000 0.389181 4 9 0 0.000000 -1.124300 -0.735119 5 9 0 -1.590000 0.000000 0.389181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3845644 3.9735351 3.5073943 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 300.4921950417 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.62D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.446037175 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.18725 -24.75994 -24.75994 -24.71677 -24.71677 Alpha occ. eigenvalues -- -8.20681 -6.17225 -6.17181 -6.16444 -1.33238 Alpha occ. eigenvalues -- -1.24298 -1.22997 -1.20768 -0.78149 -0.60976 Alpha occ. eigenvalues -- -0.60744 -0.59016 -0.50418 -0.49529 -0.49487 Alpha occ. eigenvalues -- -0.45339 -0.44885 -0.43177 -0.41666 -0.41406 Alpha occ. eigenvalues -- -0.32388 Alpha virt. eigenvalues -- -0.08661 0.03746 0.12747 0.26619 0.29759 Alpha virt. eigenvalues -- 0.29929 0.31778 0.55760 0.57242 0.57322 Alpha virt. eigenvalues -- 0.81984 0.91292 1.10178 1.10834 1.10987 Alpha virt. eigenvalues -- 1.11375 1.12139 1.15265 1.19947 1.21797 Alpha virt. eigenvalues -- 1.31053 1.31825 1.32104 1.42492 1.45139 Alpha virt. eigenvalues -- 1.46929 1.72730 1.72790 1.73653 1.74275 Alpha virt. eigenvalues -- 1.80867 1.81574 1.82983 1.83129 1.83881 Alpha virt. eigenvalues -- 1.95406 1.96544 1.98472 1.99453 2.00662 Alpha virt. eigenvalues -- 2.03010 2.05867 2.06619 2.07753 2.44644 Alpha virt. eigenvalues -- 2.55857 2.75169 2.93194 3.82886 3.92539 Alpha virt. eigenvalues -- 4.13073 4.62721 4.84864 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -89.18725 -24.75994 -24.75994 -24.71677 -24.71677 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01487 0.00004 0.00000 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00015 4 2PY 0.00000 0.00000 -0.00015 0.00000 0.00000 5 2PZ -0.00016 0.00013 0.00000 0.00000 0.00000 6 3S -0.02396 -0.00021 0.00000 -0.00063 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00043 8 3PY 0.00000 0.00000 0.00055 0.00000 0.00000 9 3PZ 0.00015 -0.00045 0.00000 0.00001 0.00000 10 4S 0.00183 -0.00255 0.00000 -0.00124 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00190 12 4PY 0.00000 0.00000 -0.00045 0.00000 0.00000 13 4PZ 0.00039 0.00131 0.00000 0.00030 0.00000 14 5XX 0.00859 0.00013 0.00000 0.00140 0.00000 15 5YY 0.00858 0.00064 0.00000 0.00019 0.00000 16 5ZZ 0.00855 0.00068 0.00000 0.00017 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 19 5YZ 0.00000 0.00000 -0.00056 0.00000 0.00000 20 2 F 1S -0.00002 0.70204 0.70215 -0.00007 0.00000 21 2S -0.00013 0.01333 0.01387 -0.00016 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00003 -0.00031 -0.00031 0.00000 0.00000 24 2PZ -0.00002 0.00034 0.00037 0.00000 0.00000 25 3S 0.00079 0.01280 0.01065 0.00078 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 27 3PY -0.00023 -0.00001 0.00008 -0.00006 0.00000 28 3PZ 0.00018 -0.00001 -0.00024 0.00002 0.00000 29 4XX -0.00007 -0.00607 -0.00569 -0.00025 0.00000 30 4YY -0.00016 -0.00631 -0.00569 -0.00014 0.00000 31 4ZZ -0.00018 -0.00619 -0.00584 -0.00014 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00010 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 34 4YZ 0.00012 0.00012 0.00016 0.00004 0.00000 35 3 F 1S 0.00001 -0.00003 0.00000 0.70215 0.70202 36 2S 0.00004 -0.00026 0.00000 0.01395 0.01319 37 2PX 0.00002 0.00000 0.00000 -0.00040 -0.00036 38 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 39 2PZ 0.00001 0.00000 0.00000 -0.00002 -0.00003 40 3S 0.00022 0.00117 0.00000 0.01069 0.01315 41 3PX -0.00019 -0.00012 0.00000 0.00029 -0.00013 42 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 43 3PZ -0.00006 -0.00001 0.00000 -0.00004 0.00001 44 4XX -0.00018 -0.00024 0.00000 -0.00604 -0.00633 45 4YY 0.00006 -0.00024 0.00000 -0.00565 -0.00622 46 4ZZ 0.00006 -0.00024 0.00000 -0.00565 -0.00622 47 4XY 0.00000 0.00000 0.00011 0.00000 0.00000 48 4XZ 0.00001 -0.00010 0.00000 0.00001 -0.00001 49 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 50 4 F 1S -0.00002 0.70204 -0.70215 -0.00007 0.00000 51 2S -0.00013 0.01333 -0.01387 -0.00016 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00003 0.00031 -0.00031 0.00000 0.00000 54 2PZ -0.00002 0.00034 -0.00037 0.00000 0.00000 55 3S 0.00079 0.01280 -0.01065 0.00078 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 57 3PY 0.00023 0.00001 0.00008 0.00006 0.00000 58 3PZ 0.00018 -0.00001 0.00024 0.00002 0.00000 59 4XX -0.00007 -0.00607 0.00569 -0.00025 0.00000 60 4YY -0.00016 -0.00631 0.00569 -0.00014 0.00000 61 4ZZ -0.00018 -0.00619 0.00584 -0.00014 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00010 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 64 4YZ -0.00012 -0.00012 0.00016 -0.00004 0.00000 65 5 F 1S 0.00001 -0.00003 0.00000 0.70215 -0.70202 66 2S 0.00004 -0.00026 0.00000 0.01395 -0.01319 67 2PX -0.00002 0.00000 0.00000 0.00040 -0.00036 68 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 69 2PZ 0.00001 0.00000 0.00000 -0.00002 0.00003 70 3S 0.00022 0.00117 0.00000 0.01069 -0.01315 71 3PX 0.00019 0.00012 0.00000 -0.00029 -0.00013 72 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 73 3PZ -0.00006 -0.00001 0.00000 -0.00004 -0.00001 74 4XX -0.00018 -0.00024 0.00000 -0.00604 0.00633 75 4YY 0.00006 -0.00024 0.00000 -0.00565 0.00622 76 4ZZ 0.00006 -0.00024 0.00000 -0.00565 0.00622 77 4XY 0.00000 0.00000 -0.00011 0.00000 0.00000 78 4XZ -0.00001 0.00010 0.00000 -0.00001 -0.00001 79 4YZ 0.00000 0.00000 0.00009 0.00000 0.00000 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -8.20681 -6.17225 -6.17181 -6.16444 -1.33238 1 1 S 1S -0.27997 0.00000 0.00000 -0.00571 0.03406 2 2S 1.02288 0.00000 0.00000 0.02181 -0.15284 3 2PX 0.00000 0.99081 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.99112 0.00000 0.00000 5 2PZ -0.01936 0.00000 0.00000 0.99113 0.04768 6 3S 0.06777 0.00000 0.00000 -0.00050 0.29673 7 3PX 0.00000 0.03238 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03076 0.00000 0.00000 9 3PZ -0.00375 0.00000 0.00000 0.02996 -0.09660 10 4S -0.00800 0.00000 0.00000 -0.00889 0.01031 11 4PX 0.00000 -0.00314 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00593 0.00000 0.00000 13 4PZ -0.00104 0.00000 0.00000 -0.00235 0.01147 14 5XX -0.01242 0.00000 0.00000 0.00272 0.00180 15 5YY -0.01406 0.00000 0.00000 0.00048 -0.00519 16 5ZZ -0.01424 0.00000 0.00000 -0.00288 -0.00238 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00195 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00432 0.00000 0.00000 20 2 F 1S 0.00009 0.00000 -0.00003 -0.00035 -0.12054 21 2S 0.00099 0.00000 0.00094 -0.00288 0.26991 22 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 23 2PY -0.00017 0.00000 -0.00022 0.00032 -0.05242 24 2PZ 0.00018 0.00000 0.00025 -0.00019 0.04603 25 3S -0.00384 0.00000 -0.00302 0.01040 0.24057 26 3PX 0.00000 -0.00091 0.00000 0.00000 0.00000 27 3PY 0.00209 0.00000 0.00239 -0.00344 -0.02733 28 3PZ -0.00191 0.00000 -0.00285 0.00238 0.02466 29 4XX 0.00070 0.00000 0.00063 -0.00184 0.00435 30 4YY 0.00015 0.00000 0.00027 -0.00066 0.01360 31 4ZZ 0.00031 0.00000 -0.00071 -0.00205 0.01407 32 4XY 0.00000 0.00075 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00072 0.00000 0.00000 0.00000 34 4YZ 0.00049 0.00000 0.00091 -0.00058 -0.01048 35 3 F 1S 0.00001 0.00015 0.00000 -0.00019 -0.07167 36 2S 0.00055 0.00199 0.00000 -0.00098 0.16125 37 2PX -0.00020 -0.00045 0.00000 0.00000 -0.04556 38 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1.99310 36 2S 0.95951 37 2PX 1.00175 38 2PY 1.12867 39 2PZ 1.17663 40 3S 0.93545 41 3PX 0.57334 42 3PY 0.74331 43 3PZ 0.75300 44 4XX 0.04193 45 4YY 0.01109 46 4ZZ 0.00962 47 4XY 0.00423 48 4XZ 0.00432 49 4YZ 0.00036 50 4 F 1S 1.99314 51 2S 0.96712 52 2PX 1.19788 53 2PY 1.06529 54 2PZ 1.02928 55 3S 0.93694 56 3PX 0.74199 57 3PY 0.65134 58 3PZ 0.63630 59 4XX 0.01009 60 4YY 0.02578 61 4ZZ 0.02696 62 4XY 0.00224 63 4XZ 0.00225 64 4YZ 0.00647 65 5 F 1S 1.99310 66 2S 0.95951 67 2PX 1.00175 68 2PY 1.12867 69 2PZ 1.17663 70 3S 0.93545 71 3PX 0.57334 72 3PY 0.74331 73 3PZ 0.75300 74 4XX 0.04193 75 4YY 0.01109 76 4ZZ 0.00962 77 4XY 0.00423 78 4XZ 0.00432 79 4YZ 0.00036 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.218372 0.192128 0.069292 0.192128 0.069292 2 F 0.192128 9.174913 -0.024761 -0.024453 -0.024761 3 F 0.069292 -0.024761 9.314317 -0.024761 0.002240 4 F 0.192128 -0.024453 -0.024761 9.174913 -0.024761 5 F 0.069292 -0.024761 0.002240 -0.024761 9.314317 Mulliken charges: 1 1 S 1.258788 2 F -0.293067 3 F -0.336327 4 F -0.293067 5 F -0.336327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.258788 2 F -0.293067 3 F -0.336327 4 F -0.293067 5 F -0.336327 Electronic spatial extent (au): = 368.4607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8287 Tot= 0.8287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7811 YY= -30.7650 ZZ= -30.7288 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6894 YY= 1.3266 ZZ= 1.3628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.6437 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1773 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4499 YYYY= -92.6396 ZZZZ= -71.7309 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.7861 XXZZ= -40.2343 YYZZ= -26.5008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.004921950417D+02 E-N=-2.497588211160D+03 KE= 7.936104868199D+02 Symmetry A1 KE= 5.090239582037D+02 Symmetry A2 KE= 1.279675239875D+01 Symmetry B1 KE= 1.355802536701D+02 Symmetry B2 KE= 1.362095225474D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.187252 120.983179 2 (A1)--O -24.759944 37.077987 3 (B2)--O -24.759940 37.083064 4 (A1)--O -24.716775 37.081586 5 (B1)--O -24.716773 37.076719 6 (A1)--O -8.206815 18.536455 7 (B1)--O -6.172248 17.512884 8 (B2)--O -6.171810 17.521736 9 (A1)--O -6.164442 17.528673 10 (A1)--O -1.332381 3.265033 11 (B2)--O -1.242981 3.867973 12 (B1)--O -1.229969 3.701076 13 (A1)--O -1.207675 3.941500 14 (A1)--O -0.781494 3.619348 15 (B1)--O -0.609756 3.057237 16 (B2)--O -0.607435 2.991639 17 (A1)--O -0.590165 2.766774 18 (A2)--O -0.504184 2.896351 19 (A1)--O -0.495287 3.126359 20 (B1)--O -0.494873 2.981273 21 (B2)--O -0.453386 3.265237 22 (A1)--O -0.448853 3.155739 23 (B2)--O -0.431767 3.375111 24 (B1)--O -0.416656 3.460939 25 (A2)--O -0.414061 3.502026 26 (A1)--O -0.323881 3.429347 27 (B2)--V -0.086607 3.081668 28 (A1)--V 0.037461 4.546809 29 (B1)--V 0.127467 3.890820 30 (A1)--V 0.266191 2.042968 31 (B2)--V 0.297594 2.276405 32 (A1)--V 0.299286 1.797580 33 (B1)--V 0.317775 2.433567 34 (A2)--V 0.557595 2.890007 35 (B1)--V 0.572419 2.974805 36 (A1)--V 0.573225 2.811094 37 (B2)--V 0.819843 3.001932 38 (A1)--V 0.912924 3.047729 39 (A1)--V 1.101776 4.008450 40 (A2)--V 1.108338 4.142999 41 (B1)--V 1.109873 4.117968 42 (B2)--V 1.113755 3.963337 43 (A1)--V 1.121390 4.022717 44 (A1)--V 1.152646 4.272262 45 (B1)--V 1.199472 4.016091 46 (B2)--V 1.217974 4.265450 47 (A1)--V 1.310530 4.381415 48 (B2)--V 1.318253 4.081332 49 (A2)--V 1.321041 4.419415 50 (B1)--V 1.424924 4.189584 51 (A1)--V 1.451390 3.248779 52 (B2)--V 1.469287 3.453410 53 (B1)--V 1.727295 2.748749 54 (A2)--V 1.727896 2.791676 55 (A1)--V 1.736532 2.927407 56 (B2)--V 1.742748 2.878399 57 (A2)--V 1.808673 2.851281 58 (A1)--V 1.815742 2.846497 59 (B1)--V 1.829832 2.858017 60 (B1)--V 1.831294 3.341753 61 (B2)--V 1.838813 2.942224 62 (A1)--V 1.954059 3.275719 63 (B2)--V 1.965436 3.189327 64 (A1)--V 1.984716 3.659806 65 (B2)--V 1.994533 3.797628 66 (A2)--V 2.006624 3.353575 67 (B1)--V 2.030096 3.837116 68 (A1)--V 2.058666 3.679241 69 (A2)--V 2.066188 3.433660 70 (B1)--V 2.077535 3.468309 71 (A1)--V 2.446436 6.335117 72 (B1)--V 2.558569 6.004941 73 (B2)--V 2.751689 5.757546 74 (A1)--V 2.931937 5.746734 75 (A1)--V 3.828862 10.947200 76 (B2)--V 3.925392 11.116146 77 (A1)--V 4.130732 11.857000 78 (B1)--V 4.627210 13.132208 79 (A1)--V 4.848641 14.025133 Total kinetic energy from orbitals= 7.936104868199D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of SF4 Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.30681 2 S 1 S Cor( 2S) 1.99996 -11.00297 3 S 1 S Val( 3S) 1.67584 -0.70892 4 S 1 S Ryd( 4S) 0.02769 0.43554 5 S 1 S Ryd( 5S) 0.00004 3.90383 6 S 1 px Cor( 2p) 1.99997 -6.16569 7 S 1 px Val( 3p) 0.56185 -0.15266 8 S 1 px Ryd( 4p) 0.00968 0.38474 9 S 1 py Cor( 2p) 1.99996 -6.16728 10 S 1 py Val( 3p) 0.56352 -0.25441 11 S 1 py Ryd( 4p) 0.01116 0.31632 12 S 1 pz Cor( 2p) 1.99997 -6.16084 13 S 1 pz Val( 3p) 1.01590 -0.25799 14 S 1 pz Ryd( 4p) 0.01067 0.35320 15 S 1 dxy Ryd( 3d) 0.02009 0.65605 16 S 1 dxz Ryd( 3d) 0.01939 0.66596 17 S 1 dyz Ryd( 3d) 0.01648 0.86956 18 S 1 dx2y2 Ryd( 3d) 0.03557 0.87209 19 S 1 dz2 Ryd( 3d) 0.01943 0.73055 20 F 2 S Cor( 1S) 1.99998 -24.57313 21 F 2 S Val( 2S) 1.92784 -1.33389 22 F 2 S Ryd( 3S) 0.00167 1.80462 23 F 2 S Ryd( 4S) 0.00020 3.12251 24 F 2 px Val( 2p) 1.96643 -0.46305 25 F 2 px Ryd( 3p) 0.00039 1.28764 26 F 2 py Val( 2p) 1.80880 -0.47843 27 F 2 py Ryd( 3p) 0.00012 1.80059 28 F 2 pz Val( 2p) 1.75895 -0.47656 29 F 2 pz Ryd( 3p) 0.00030 1.62143 30 F 2 dxy Ryd( 3d) 0.00109 1.83547 31 F 2 dxz Ryd( 3d) 0.00112 1.83654 32 F 2 dyz Ryd( 3d) 0.00216 2.22091 33 F 2 dx2y2 Ryd( 3d) 0.00112 1.95235 34 F 2 dz2 Ryd( 3d) 0.00191 1.89268 35 F 3 S Cor( 1S) 1.99998 -24.53050 36 F 3 S Val( 2S) 1.92978 -1.29764 37 F 3 S Ryd( 3S) 0.00126 1.95638 38 F 3 S Ryd( 4S) 0.00009 4.00961 39 F 3 px Val( 2p) 1.72917 -0.46349 40 F 3 px Ryd( 3p) 0.00034 1.67947 41 F 3 py Val( 2p) 1.90527 -0.43187 42 F 3 py Ryd( 3p) 0.00020 1.26118 43 F 3 pz Val( 2p) 1.96162 -0.43270 44 F 3 pz Ryd( 3p) 0.00018 1.31000 45 F 3 dxy Ryd( 3d) 0.00202 1.90801 46 F 3 dxz Ryd( 3d) 0.00196 1.90953 47 F 3 dyz Ryd( 3d) 0.00004 1.84513 48 F 3 dx2y2 Ryd( 3d) 0.00177 2.23459 49 F 3 dz2 Ryd( 3d) 0.00064 1.94808 50 F 4 S Cor( 1S) 1.99998 -24.57313 51 F 4 S Val( 2S) 1.92784 -1.33389 52 F 4 S Ryd( 3S) 0.00167 1.80462 53 F 4 S Ryd( 4S) 0.00020 3.12251 54 F 4 px Val( 2p) 1.96643 -0.46305 55 F 4 px Ryd( 3p) 0.00039 1.28764 56 F 4 py Val( 2p) 1.80880 -0.47843 57 F 4 py Ryd( 3p) 0.00012 1.80059 58 F 4 pz Val( 2p) 1.75895 -0.47656 59 F 4 pz Ryd( 3p) 0.00030 1.62143 60 F 4 dxy Ryd( 3d) 0.00109 1.83547 61 F 4 dxz Ryd( 3d) 0.00112 1.83654 62 F 4 dyz Ryd( 3d) 0.00216 2.22091 63 F 4 dx2y2 Ryd( 3d) 0.00112 1.95235 64 F 4 dz2 Ryd( 3d) 0.00191 1.89268 65 F 5 S Cor( 1S) 1.99998 -24.53050 66 F 5 S Val( 2S) 1.92978 -1.29764 67 F 5 S Ryd( 3S) 0.00126 1.95638 68 F 5 S Ryd( 4S) 0.00009 4.00961 69 F 5 px Val( 2p) 1.72917 -0.46349 70 F 5 px Ryd( 3p) 0.00034 1.67947 71 F 5 py Val( 2p) 1.90527 -0.43187 72 F 5 py Ryd( 3p) 0.00020 1.26118 73 F 5 pz Val( 2p) 1.96162 -0.43270 74 F 5 pz Ryd( 3p) 0.00018 1.31000 75 F 5 dxy Ryd( 3d) 0.00202 1.90801 76 F 5 dxz Ryd( 3d) 0.00196 1.90953 77 F 5 dyz Ryd( 3d) 0.00004 1.84513 78 F 5 dx2y2 Ryd( 3d) 0.00177 2.23459 79 F 5 dz2 Ryd( 3d) 0.00064 1.94808 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 2.01283 9.99986 3.81712 0.17019 13.98717 F 2 -0.47209 1.99998 7.46202 0.01008 9.47209 F 3 -0.53433 1.99998 7.52585 0.00850 9.53433 F 4 -0.47209 1.99998 7.46202 0.01008 9.47209 F 5 -0.53433 1.99998 7.52585 0.00850 9.53433 ======================================================================= * Total * 0.00000 17.99977 33.79287 0.20735 52.00000 Natural Population -------------------------------------------------------- Core 17.99977 ( 99.9987% of 18) Valence 33.79287 ( 99.3908% of 34) Natural Minimal Basis 51.79265 ( 99.6012% of 52) Natural Rydberg Basis 0.20735 ( 0.3988% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.68)3p( 2.14)4S( 0.03)3d( 0.11)4p( 0.03) F 2 [core]2S( 1.93)2p( 5.53)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.60)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.53)3d( 0.01) F 5 [core]2S( 1.93)2p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.32530 0.67470 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99977 ( 99.999% of 18) Valence Lewis 33.32553 ( 98.016% of 34) ================== ============================ Total Lewis 51.32530 ( 98.703% of 52) ----------------------------------------------------- Valence non-Lewis 0.56336 ( 1.083% of 52) Rydberg non-Lewis 0.11134 ( 0.214% of 52) ================== ============================ Total non-Lewis 0.67470 ( 1.297% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95637) BD ( 1) S 1 - F 2 ( 22.17%) 0.4708* S 1 s( 8.79%)p 9.23( 81.13%)d 1.15( 10.08%) 0.0000 0.0000 0.2964 0.0076 -0.0020 0.0000 0.0000 0.0000 0.0000 0.6928 -0.0651 0.0000 -0.5605 0.1140 0.0000 0.0000 -0.1259 -0.2536 0.1437 ( 77.83%) 0.8822* F 2 s( 15.81%)p 5.31( 84.01%)d 0.01( 0.17%) 0.0000 0.3976 0.0006 -0.0009 0.0000 0.0000 -0.5953 0.0032 0.6969 -0.0031 0.0000 0.0000 -0.0361 -0.0171 0.0122 2. (1.92907) BD ( 1) S 1 - F 3 ( 14.65%) 0.3828* S 1 s( 9.58%)p 6.14( 58.83%)d 3.30( 31.60%) 0.0000 0.0000 -0.1850 0.2480 0.0001 0.0000 -0.7038 0.0626 0.0000 0.0000 0.0000 0.0000 0.2349 0.1838 0.0000 0.0264 0.0000 -0.4922 0.2703 ( 85.35%) 0.9238* F 3 s( 19.46%)p 4.13( 80.41%)d 0.01( 0.13%) 0.0000 -0.4409 -0.0120 0.0046 0.8914 -0.0058 0.0000 0.0000 0.0975 -0.0002 0.0000 -0.0072 0.0000 -0.0303 0.0181 3. (1.95637) BD ( 1) S 1 - F 4 ( 22.17%) 0.4708* S 1 s( 8.79%)p 9.23( 81.13%)d 1.15( 10.08%) 0.0000 0.0000 -0.2964 -0.0076 0.0020 0.0000 0.0000 0.0000 0.0000 0.6928 -0.0651 0.0000 0.5605 -0.1140 0.0000 0.0000 -0.1259 0.2536 -0.1437 ( 77.83%) 0.8822* F 4 s( 15.81%)p 5.31( 84.01%)d 0.01( 0.17%) 0.0000 -0.3976 -0.0006 0.0009 0.0000 0.0000 -0.5953 0.0032 -0.6969 0.0031 0.0000 0.0000 -0.0361 0.0171 -0.0122 4. (1.92907) BD ( 1) S 1 - F 5 ( 14.65%) 0.3828* S 1 s( 9.58%)p 6.14( 58.83%)d 3.30( 31.60%) 0.0000 0.0000 0.1850 -0.2480 -0.0001 0.0000 -0.7038 0.0626 0.0000 0.0000 0.0000 0.0000 -0.2349 -0.1838 0.0000 0.0264 0.0000 0.4922 -0.2703 ( 85.35%) 0.9238* F 5 s( 19.46%)p 4.13( 80.41%)d 0.01( 0.13%) 0.0000 0.4409 0.0120 -0.0046 0.8914 -0.0058 0.0000 0.0000 -0.0975 0.0002 0.0000 -0.0072 0.0000 0.0303 -0.0181 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99997) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99712) LP ( 1) S 1 s( 75.13%)p 0.33( 24.61%)d 0.00( 0.27%) 0.0000 0.0000 0.8662 0.0299 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4940 0.0452 0.0000 0.0000 0.0000 -0.0496 0.0152 15. (1.99742) LP ( 1) F 2 s( 84.16%)p 0.19( 15.84%)d 0.00( 0.00%) 0.0000 0.9174 -0.0014 -0.0002 0.0000 0.0000 0.2689 0.0000 -0.2934 0.0006 0.0000 0.0000 0.0049 0.0018 -0.0016 16. (1.96850) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0227 0.0231 0.0000 0.0000 0.0000 17. (1.94420) LP ( 3) F 2 s( 0.02%)p99.99( 99.87%)d 5.22( 0.11%) 0.0001 0.0127 0.0069 0.0022 0.0000 0.0000 -0.7562 -0.0031 -0.6533 -0.0006 0.0000 0.0000 -0.0026 -0.0172 -0.0286 18. (1.99656) LP ( 1) F 3 s( 74.72%)p 0.34( 25.27%)d 0.00( 0.01%) 0.0000 0.8644 -0.0044 0.0016 0.4514 -0.0053 0.0000 0.0000 -0.2212 -0.0007 0.0000 0.0068 0.0000 -0.0059 0.0031 19. (1.96481) LP ( 2) F 3 s( 5.83%)p16.12( 94.08%)d 0.01( 0.09%) -0.0001 0.2415 -0.0017 0.0004 0.0132 -0.0005 0.0000 0.0000 0.9698 0.0036 0.0000 -0.0293 0.0000 0.0008 -0.0018 20. (1.90728) LP ( 3) F 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 -0.0323 0.0000 0.0001 0.0000 0.0000 21. (1.99742) LP ( 1) F 4 s( 84.16%)p 0.19( 15.84%)d 0.00( 0.00%) 0.0000 0.9174 -0.0014 -0.0002 0.0000 0.0000 -0.2689 0.0000 -0.2934 0.0006 0.0000 0.0000 -0.0049 0.0018 -0.0016 22. (1.96850) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0227 0.0231 0.0000 0.0000 0.0000 23. (1.94420) LP ( 3) F 4 s( 0.02%)p99.99( 99.87%)d 5.22( 0.11%) 0.0001 0.0127 0.0069 0.0022 0.0000 0.0000 0.7562 0.0031 -0.6533 -0.0006 0.0000 0.0000 0.0026 -0.0172 -0.0286 24. (1.99656) LP ( 1) F 5 s( 74.72%)p 0.34( 25.27%)d 0.00( 0.01%) 0.0000 0.8644 -0.0044 0.0016 -0.4514 0.0053 0.0000 0.0000 -0.2212 -0.0007 0.0000 -0.0068 0.0000 -0.0059 0.0031 25. (1.96481) LP ( 2) F 5 s( 5.83%)p16.12( 94.08%)d 0.01( 0.09%) -0.0001 0.2415 -0.0017 0.0004 -0.0132 0.0005 0.0000 0.0000 0.9698 0.0036 0.0000 0.0293 0.0000 0.0008 -0.0018 26. (1.90728) LP ( 3) F 5 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0027 0.0000 0.0000 0.0323 0.0000 0.0001 0.0000 0.0000 27. (0.03278) RY*( 1) S 1 s( 0.00%)p 1.00( 47.30%)d 1.11( 52.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1939 0.6599 0.0000 0.0000 0.0000 0.0000 0.0000 0.7259 0.0000 0.0000 28. (0.02009) RY*( 2) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 29. (0.01852) RY*( 3) S 1 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 0.0000 0.0000 0.0000 30. (0.01382) RY*( 4) S 1 s( 8.37%)p 0.06( 0.54%)d10.88( 91.09%) 0.0000 0.0000 0.0279 0.2880 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.0667 0.0000 0.0000 0.0000 0.5304 0.7934 31. (0.00770) RY*( 5) S 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0921 0.0000 0.0000 0.0000 32. (0.00704) RY*( 6) S 1 s( 54.13%)p 0.70( 37.99%)d 0.15( 7.88%) 0.0000 0.0000 0.0683 0.7319 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1086 -0.6067 0.0000 0.0000 0.0000 -0.0826 -0.2682 33. (0.00103) RY*( 7) S 1 s( 0.00%)p 1.00( 55.87%)d 0.79( 44.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0507 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6643 0.0000 0.0000 34. (0.00043) RY*( 8) S 1 s( 26.14%)p 2.04( 53.36%)d 0.78( 20.50%) 0.0000 0.0000 0.0061 0.5021 -0.0962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0663 0.7275 0.0000 0.0000 0.0000 0.3091 -0.3307 35. (0.00002) RY*( 9) S 1 s( 99.49%)p 0.00( 0.28%)d 0.00( 0.23%) 36. (0.00163) RY*( 1) F 2 s( 95.58%)p 0.02( 2.00%)d 0.03( 2.41%) 0.0000 0.0014 0.9770 -0.0361 0.0000 0.0000 0.0021 -0.0511 0.0025 -0.1320 0.0000 0.0000 0.0952 -0.0030 0.1227 37. (0.00046) RY*( 2) F 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 -0.0126 0.9195 0.0000 0.0000 0.0000 0.0000 -0.3017 0.2517 0.0000 0.0000 0.0000 38. (0.00045) RY*( 3) F 2 s( 38.81%)p 1.46( 56.68%)d 0.12( 4.51%) 0.0000 -0.0013 0.1367 0.6078 0.0000 0.0000 0.0048 -0.0383 -0.0031 0.7518 0.0000 0.0000 -0.2068 -0.0209 0.0434 39. (0.00019) RY*( 4) F 2 s( 13.47%)p 3.74( 50.39%)d 2.68( 36.14%) 0.0000 -0.0008 -0.0854 0.3570 0.0000 0.0000 0.0092 -0.6532 0.0046 -0.2777 0.0000 0.0000 0.1756 -0.5714 0.0635 40. (0.00005) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00005) RY*( 6) F 2 s( 0.97%)p 2.24( 2.18%)d99.62( 96.85%) 42. (0.00002) RY*( 7) F 2 s( 0.00%)p 1.00( 15.54%)d 5.44( 84.46%) 43. (0.00001) RY*( 8) F 2 s( 1.08%)p 5.90( 6.36%)d85.83( 92.56%) 44. (0.00001) RY*( 9) F 2 s( 10.97%)p 5.45( 59.81%)d 2.66( 29.22%) 45. (0.00000) RY*(10) F 2 s( 39.12%)p 0.58( 22.87%)d 0.97( 38.01%) 46. (0.00137) RY*( 1) F 3 s( 70.60%)p 0.24( 16.98%)d 0.18( 12.42%) 0.0000 0.0008 0.8353 0.0905 -0.0016 -0.3720 0.0000 0.0000 0.0072 0.1770 0.0000 0.2073 0.0000 -0.2536 0.1300 47. (0.00024) RY*( 2) F 3 s( 9.22%)p 3.37( 31.06%)d 6.48( 59.71%) 0.0000 -0.0071 0.0946 0.2884 0.0216 -0.1827 0.0000 0.0000 -0.0116 0.5260 0.0000 -0.3267 0.0000 0.5843 -0.3860 48. (0.00022) RY*( 3) F 3 s( 0.00%)p 1.00( 80.98%)d 0.23( 19.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8998 0.0000 0.0000 -0.1844 0.0000 -0.3953 0.0000 0.0000 49. (0.00013) RY*( 4) F 3 s( 33.84%)p 1.21( 40.92%)d 0.75( 25.24%) 0.0000 -0.0045 0.4991 -0.2988 0.0289 0.5331 0.0000 0.0000 0.0043 -0.3523 0.0000 0.0577 0.0000 0.4690 -0.1705 50. (0.00006) RY*( 5) F 3 s( 25.12%)p 2.66( 66.76%)d 0.32( 8.12%) 51. (0.00002) RY*( 6) F 3 s( 0.00%)p 1.00( 4.75%)d20.04( 95.25%) 52. (0.00003) RY*( 7) F 3 s( 1.08%)p 3.25( 3.51%)d88.49( 95.41%) 53. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 14.37%)d 5.96( 85.63%) 54. (0.00000) RY*( 9) F 3 s( 54.99%)p 0.72( 39.44%)d 0.10( 5.56%) 55. (0.00001) RY*(10) F 3 s( 5.14%)p 0.30( 1.56%)d18.15( 93.30%) 56. (0.00163) RY*( 1) F 4 s( 95.58%)p 0.02( 2.00%)d 0.03( 2.41%) 0.0000 0.0014 0.9770 -0.0361 0.0000 0.0000 -0.0021 0.0511 0.0025 -0.1320 0.0000 0.0000 -0.0952 -0.0030 0.1227 57. (0.00046) RY*( 2) F 4 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 -0.0126 0.9195 0.0000 0.0000 0.0000 0.0000 0.3017 0.2517 0.0000 0.0000 0.0000 58. (0.00045) RY*( 3) F 4 s( 38.81%)p 1.46( 56.68%)d 0.12( 4.51%) 0.0000 -0.0013 0.1367 0.6078 0.0000 0.0000 -0.0048 0.0383 -0.0031 0.7518 0.0000 0.0000 0.2068 -0.0209 0.0434 59. (0.00019) RY*( 4) F 4 s( 13.47%)p 3.74( 50.39%)d 2.68( 36.14%) 0.0000 -0.0008 -0.0854 0.3570 0.0000 0.0000 -0.0092 0.6532 0.0046 -0.2777 0.0000 0.0000 -0.1756 -0.5714 0.0635 60. (0.00005) RY*( 5) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00005) RY*( 6) F 4 s( 0.97%)p 2.24( 2.18%)d99.62( 96.85%) 62. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 15.54%)d 5.44( 84.46%) 63. (0.00001) RY*( 8) F 4 s( 1.08%)p 5.90( 6.36%)d85.83( 92.56%) 64. (0.00001) RY*( 9) F 4 s( 10.97%)p 5.45( 59.81%)d 2.66( 29.22%) 65. (0.00000) RY*(10) F 4 s( 39.12%)p 0.58( 22.87%)d 0.97( 38.01%) 66. (0.00137) RY*( 1) F 5 s( 70.60%)p 0.24( 16.98%)d 0.18( 12.42%) 0.0000 0.0008 0.8353 0.0905 0.0016 0.3720 0.0000 0.0000 0.0072 0.1770 0.0000 -0.2073 0.0000 -0.2536 0.1300 67. (0.00024) RY*( 2) F 5 s( 9.22%)p 3.37( 31.06%)d 6.48( 59.71%) 0.0000 -0.0071 0.0946 0.2884 -0.0216 0.1827 0.0000 0.0000 -0.0116 0.5260 0.0000 0.3267 0.0000 0.5843 -0.3860 68. (0.00022) RY*( 3) F 5 s( 0.00%)p 1.00( 80.98%)d 0.23( 19.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.8998 0.0000 0.0000 0.1844 0.0000 -0.3953 0.0000 0.0000 69. (0.00013) RY*( 4) F 5 s( 33.84%)p 1.21( 40.92%)d 0.75( 25.24%) 0.0000 -0.0045 0.4991 -0.2988 -0.0289 -0.5331 0.0000 0.0000 0.0043 -0.3523 0.0000 -0.0577 0.0000 0.4690 -0.1705 70. (0.00006) RY*( 5) F 5 s( 25.12%)p 2.66( 66.76%)d 0.32( 8.12%) 71. (0.00002) RY*( 6) F 5 s( 0.00%)p 1.00( 4.75%)d20.04( 95.25%) 72. (0.00003) RY*( 7) F 5 s( 1.08%)p 3.25( 3.51%)d88.49( 95.41%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 14.37%)d 5.96( 85.63%) 74. (0.00000) RY*( 9) F 5 s( 54.99%)p 0.72( 39.44%)d 0.10( 5.56%) 75. (0.00001) RY*(10) F 5 s( 5.14%)p 0.30( 1.56%)d18.15( 93.30%) 76. (0.16451) BD*( 1) S 1 - F 2 ( 77.83%) 0.8822* S 1 s( 8.79%)p 9.23( 81.13%)d 1.15( 10.08%) 0.0000 0.0000 0.2964 0.0076 -0.0020 0.0000 0.0000 0.0000 0.0000 0.6928 -0.0651 0.0000 -0.5605 0.1140 0.0000 0.0000 -0.1259 -0.2536 0.1437 ( 22.17%) -0.4708* F 2 s( 15.81%)p 5.31( 84.01%)d 0.01( 0.17%) 0.0000 0.3976 0.0006 -0.0009 0.0000 0.0000 -0.5953 0.0032 0.6969 -0.0031 0.0000 0.0000 -0.0361 -0.0171 0.0122 77. (0.11717) BD*( 1) S 1 - F 3 ( 85.35%) 0.9238* S 1 s( 9.58%)p 6.14( 58.83%)d 3.30( 31.60%) 0.0000 0.0000 -0.1850 0.2480 0.0001 0.0000 -0.7038 0.0626 0.0000 0.0000 0.0000 0.0000 0.2349 0.1838 0.0000 0.0264 0.0000 -0.4922 0.2703 ( 14.65%) -0.3828* F 3 s( 19.46%)p 4.13( 80.41%)d 0.01( 0.13%) 0.0000 -0.4409 -0.0120 0.0046 0.8914 -0.0058 0.0000 0.0000 0.0975 -0.0002 0.0000 -0.0072 0.0000 -0.0303 0.0181 78. (0.16451) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.79%)p 9.23( 81.13%)d 1.15( 10.08%) 0.0000 0.0000 -0.2964 -0.0076 0.0020 0.0000 0.0000 0.0000 0.0000 0.6928 -0.0651 0.0000 0.5605 -0.1140 0.0000 0.0000 -0.1259 0.2536 -0.1437 ( 22.17%) -0.4708* F 4 s( 15.81%)p 5.31( 84.01%)d 0.01( 0.17%) 0.0000 -0.3976 -0.0006 0.0009 0.0000 0.0000 -0.5953 0.0032 -0.6969 0.0031 0.0000 0.0000 -0.0361 0.0171 -0.0122 79. (0.11717) BD*( 1) S 1 - F 5 ( 85.35%) 0.9238* S 1 s( 9.58%)p 6.14( 58.83%)d 3.30( 31.60%) 0.0000 0.0000 0.1850 -0.2480 -0.0001 0.0000 -0.7038 0.0626 0.0000 0.0000 0.0000 0.0000 -0.2349 -0.1838 0.0000 0.0264 0.0000 0.4922 -0.2703 ( 14.65%) -0.3828* F 5 s( 19.46%)p 4.13( 80.41%)d 0.01( 0.13%) 0.0000 0.4409 0.0120 -0.0046 0.8914 -0.0058 0.0000 0.0000 -0.0975 0.0002 0.0000 -0.0072 0.0000 0.0303 -0.0181 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - F 2 135.0 90.0 125.4 90.0 9.6 40.5 270.0 4.5 2. BD ( 1) S 1 - F 3 90.0 0.0 56.9 180.0 146.9 96.3 180.0 6.3 3. BD ( 1) S 1 - F 4 135.0 270.0 125.4 270.0 9.6 40.5 90.0 4.5 4. BD ( 1) S 1 - F 5 90.0 180.0 56.9 0.0 146.9 96.3 0.0 6.3 16. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 130.7 270.0 -- -- -- -- 18. LP ( 1) F 3 -- -- 116.4 0.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 0.7 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 130.7 90.0 -- -- -- -- 24. LP ( 1) F 5 -- -- 116.4 180.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 0.7 180.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 135.0 90.0 125.4 90.0 9.6 40.5 270.0 4.5 77. BD*( 1) S 1 - F 3 90.0 0.0 56.9 180.0 146.9 96.3 180.0 6.3 78. BD*( 1) S 1 - F 4 135.0 270.0 125.4 270.0 9.6 40.5 90.0 4.5 79. BD*( 1) S 1 - F 5 90.0 180.0 56.9 0.0 146.9 96.3 0.0 6.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 1.09 1.36 0.035 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 22.37 1.19 0.149 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 22.37 1.19 0.149 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 1.32 1.29 0.037 2. BD ( 1) S 1 - F 3 / 36. RY*( 1) F 2 0.76 2.56 0.040 2. BD ( 1) S 1 - F 3 / 56. RY*( 1) F 4 0.76 2.56 0.040 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 14.78 0.87 0.104 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 1.47 1.12 0.037 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 14.78 0.87 0.104 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 46.28 1.12 0.206 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 1.09 1.36 0.035 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 22.37 1.19 0.149 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 22.37 1.19 0.149 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 1.32 1.29 0.037 4. BD ( 1) S 1 - F 5 / 36. RY*( 1) F 2 0.76 2.56 0.040 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.76 2.56 0.040 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 14.78 0.87 0.104 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 46.28 1.12 0.206 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 14.78 0.87 0.104 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 1.47 1.12 0.037 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.55 24.91 0.108 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.55 24.91 0.108 11. CR ( 1) F 3 / 31. RY*( 5) S 1 0.59 24.92 0.109 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 2.73 24.86 0.240 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.55 24.91 0.108 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.55 24.91 0.108 13. CR ( 1) F 5 / 31. RY*( 5) S 1 0.59 24.92 0.109 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 2.73 24.86 0.240 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.93 2.56 0.044 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.93 2.56 0.044 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 1.13 0.74 0.027 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 1.13 0.74 0.027 15. LP ( 1) F 2 / 32. RY*( 6) S 1 1.65 1.66 0.047 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.24 1.51 0.040 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.24 1.51 0.040 16. LP ( 2) F 2 / 28. RY*( 2) S 1 2.14 1.12 0.044 16. LP ( 2) F 2 / 29. RY*( 3) S 1 1.59 1.12 0.038 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 4.12 0.80 0.052 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 4.12 0.80 0.052 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.60 0.94 0.021 17. LP ( 3) F 2 / 30. RY*( 4) S 1 4.39 1.11 0.063 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 10.10 0.55 0.068 18. LP ( 1) F 3 / 31. RY*( 5) S 1 2.14 1.45 0.050 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.74 1.15 0.027 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.74 1.15 0.027 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 7.02 1.40 0.091 19. LP ( 2) F 3 / 29. RY*( 3) S 1 4.79 1.14 0.066 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 1.91 0.57 0.030 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.91 0.57 0.030 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 3.80 0.82 0.051 20. LP ( 3) F 3 / 27. RY*( 1) S 1 0.55 0.91 0.020 20. LP ( 3) F 3 / 28. RY*( 2) S 1 4.84 1.09 0.066 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 6.15 0.52 0.051 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 6.15 0.52 0.051 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.65 1.66 0.047 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.24 1.51 0.040 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.24 1.51 0.040 22. LP ( 2) F 4 / 28. RY*( 2) S 1 2.14 1.12 0.044 22. LP ( 2) F 4 / 29. RY*( 3) S 1 1.59 1.12 0.038 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 4.12 0.80 0.052 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 4.12 0.80 0.052 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.60 0.94 0.021 23. LP ( 3) F 4 / 30. RY*( 4) S 1 4.39 1.11 0.063 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 10.10 0.55 0.068 24. LP ( 1) F 5 / 31. RY*( 5) S 1 2.14 1.45 0.050 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 0.74 1.15 0.027 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 7.02 1.40 0.091 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.74 1.15 0.027 25. LP ( 2) F 5 / 29. RY*( 3) S 1 4.79 1.14 0.066 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 1.91 0.57 0.030 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 3.80 0.82 0.051 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.91 0.57 0.030 26. LP ( 3) F 5 / 27. RY*( 1) S 1 0.55 0.91 0.020 26. LP ( 3) F 5 / 28. RY*( 2) S 1 4.84 1.09 0.066 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 6.15 0.52 0.051 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 6.15 0.52 0.051 76. BD*( 1) S 1 - F 2 / 27. RY*( 1) S 1 9.65 0.39 0.175 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 1.27 0.56 0.083 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 1.48 0.42 0.077 76. BD*( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 14.95 0.25 0.145 76. BD*( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 14.95 0.25 0.145 77. BD*( 1) S 1 - F 3 / 31. RY*( 5) S 1 2.12 0.06 0.039 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 15.11 0.17 0.186 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 9.65 0.39 0.175 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.27 0.56 0.083 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 1.48 0.42 0.077 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 14.95 0.25 0.145 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 14.95 0.25 0.145 79. BD*( 1) S 1 - F 5 / 31. RY*( 5) S 1 2.12 0.06 0.039 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 15.11 0.17 0.186 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.95637 -0.85966 77(g),79(g),34(g) 2. BD ( 1) S 1 - F 3 1.92907 -0.78827 79(g),76(g),78(g),77(g) 34(g),36(v),56(v) 3. BD ( 1) S 1 - F 4 1.95637 -0.85966 77(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.92907 -0.78827 77(g),76(g),78(g),79(g) 34(g),36(v),56(v) 5. CR ( 1) S 1 2.00000 -86.30681 6. CR ( 2) S 1 1.99996 -11.00294 7. CR ( 3) S 1 1.99997 -6.16569 8. CR ( 4) S 1 1.99996 -6.16728 9. CR ( 5) S 1 1.99997 -6.16083 10. CR ( 1) F 2 1.99998 -24.57324 77(v),79(v) 11. CR ( 1) F 3 1.99998 -24.53073 79(v),31(v) 12. CR ( 1) F 4 1.99998 -24.57324 77(v),79(v) 13. CR ( 1) F 5 1.99998 -24.53073 77(v),31(v) 14. LP ( 1) S 1 1.99712 -0.65783 76(g),78(g),46(v),66(v) 15. LP ( 1) F 2 1.99742 -1.17561 32(v),77(v),79(v) 16. LP ( 2) F 2 1.96850 -0.46459 77(v),79(v),28(v),29(v) 17. LP ( 3) F 2 1.94420 -0.46622 78(v),30(v),27(v) 18. LP ( 1) F 3 1.99656 -1.06399 79(v),31(v),76(v),78(v) 19. LP ( 2) F 3 1.96481 -0.48294 29(v),79(v),76(v),78(v) 20. LP ( 3) F 3 1.90728 -0.43329 76(v),78(v),28(v),27(v) 21. LP ( 1) F 4 1.99742 -1.17561 32(v),77(v),79(v) 22. LP ( 2) F 4 1.96850 -0.46459 77(v),79(v),28(v),29(v) 23. LP ( 3) F 4 1.94420 -0.46622 76(v),30(v),27(v) 24. LP ( 1) F 5 1.99656 -1.06399 77(v),31(v),76(v),78(v) 25. LP ( 2) F 5 1.96481 -0.48294 29(v),77(v),76(v),78(v) 26. LP ( 3) F 5 1.90728 -0.43329 76(v),78(v),28(v),27(v) 27. RY*( 1) S 1 0.03278 0.47545 28. RY*( 2) S 1 0.02009 0.65605 29. RY*( 3) S 1 0.01852 0.65568 30. RY*( 4) S 1 0.01382 0.64395 31. RY*( 5) S 1 0.00770 0.38934 32. RY*( 6) S 1 0.00704 0.48564 33. RY*( 7) S 1 0.00103 0.64550 34. RY*( 8) S 1 0.00043 0.50061 35. RY*( 9) S 1 0.00002 3.88082 36. RY*( 1) F 2 0.00163 1.76919 37. RY*( 2) F 2 0.00046 1.45610 38. RY*( 3) F 2 0.00045 2.03591 39. RY*( 4) F 2 0.00019 1.74656 40. RY*( 5) F 2 0.00005 1.78197 41. RY*( 6) F 2 0.00005 1.93003 42. RY*( 7) F 2 0.00002 1.72313 43. RY*( 8) F 2 0.00001 2.08675 44. RY*( 9) F 2 0.00001 2.16457 45. RY*( 10) F 2 0.00000 2.68582 46. RY*( 1) F 3 0.00137 1.90680 47. RY*( 2) F 3 0.00024 2.25374 48. RY*( 3) F 3 0.00022 1.41713 49. RY*( 4) F 3 0.00013 1.62080 50. RY*( 5) F 3 0.00006 1.83936 51. RY*( 6) F 3 0.00002 1.84279 52. RY*( 7) F 3 0.00003 1.80658 53. RY*( 8) F 3 0.00001 1.75581 54. RY*( 9) F 3 0.00000 3.68217 55. RY*( 10) F 3 0.00001 1.94158 56. RY*( 1) F 4 0.00163 1.76919 57. RY*( 2) F 4 0.00046 1.45610 58. RY*( 3) F 4 0.00045 2.03591 59. RY*( 4) F 4 0.00019 1.74656 60. RY*( 5) F 4 0.00005 1.78197 61. RY*( 6) F 4 0.00005 1.93003 62. RY*( 7) F 4 0.00002 1.72313 63. RY*( 8) F 4 0.00001 2.08675 64. RY*( 9) F 4 0.00001 2.16457 65. RY*( 10) F 4 0.00000 2.68582 66. RY*( 1) F 5 0.00137 1.90680 67. RY*( 2) F 5 0.00024 2.25374 68. RY*( 3) F 5 0.00022 1.41713 69. RY*( 4) F 5 0.00013 1.62080 70. RY*( 5) F 5 0.00006 1.83936 71. RY*( 6) F 5 0.00002 1.84279 72. RY*( 7) F 5 0.00003 1.80658 73. RY*( 8) F 5 0.00001 1.75581 74. RY*( 9) F 5 0.00000 3.68217 75. RY*( 10) F 5 0.00001 1.94158 76. BD*( 1) S 1 - F 2 0.16451 0.08438 78(g),77(g),79(g),27(g) 34(g),33(g) 77. BD*( 1) S 1 - F 3 0.11717 0.33213 79(g),34(g),76(g),78(g) 31(g) 78. BD*( 1) S 1 - F 4 0.16451 0.08438 76(g),77(g),79(g),27(g) 34(g),33(g) 79. BD*( 1) S 1 - F 5 0.11717 0.33213 77(g),34(g),76(g),78(g) 31(g) ------------------------------- Total Lewis 51.32530 ( 98.7025%) Valence non-Lewis 0.56336 ( 1.0834%) Rydberg non-Lewis 0.11134 ( 0.2141%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.008565930 0.008565930 0.000000000 2 9 0.010212641 0.015021176 0.000000000 3 9 0.006687233 -0.006687233 0.052642819 4 9 -0.015021176 -0.010212641 0.000000000 5 9 0.006687233 -0.006687233 -0.052642819 ------------------------------------------------------------------- Cartesian Forces: Max 0.052642819 RMS 0.020861491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052642819 RMS 0.023665999 Search for a local minimum. Step number 1 out of a maximum of 23 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 0.53201 R2 0.00000 0.53201 R3 0.00000 0.00000 0.53201 R4 0.00000 0.00000 0.00000 0.53201 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 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 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.02487 A7 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 A7 D1 D2 A7 0.02487 D1 0.00000 0.02487 D2 0.00000 0.00000 0.02487 ITU= 0 Eigenvalues --- 0.08709 0.09991 0.13743 0.18777 0.25000 Eigenvalues --- 0.53201 0.53201 0.53201 0.53201 RFO step: Lambda=-2.11439395D-02 EMin= 8.70913125D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12579978 RMS(Int)= 0.00629171 Iteration 2 RMS(Cart)= 0.00689044 RMS(Int)= 0.00306516 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00306508 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00306508 ClnCor: largest displacement from symmetrization is 1.08D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00466 0.01021 0.00000 0.01846 0.01758 3.02224 R2 3.00466 0.05264 0.00000 0.09517 0.09820 3.10287 R3 3.00466 0.01021 0.00000 0.01846 0.01758 3.02224 R4 3.00466 0.05264 0.00000 0.09517 0.09820 3.10287 A1 1.57080 -0.00402 0.00000 -0.04819 -0.04992 1.52088 A2 1.57080 0.02257 0.00000 0.14231 0.13987 1.71067 A3 1.57080 -0.00804 0.00000 -0.05636 -0.04992 1.52088 A4 1.57080 -0.00670 0.00000 -0.05533 -0.04992 1.52088 A5 1.57080 -0.00670 0.00000 -0.05533 -0.04992 1.52088 A6 3.14159 -0.01206 0.00000 -0.10455 -0.09984 3.04175 A7 3.14159 -0.01340 0.00000 -0.11065 -0.11504 3.02655 D1 1.57080 -0.00402 0.00000 -0.04819 -0.05752 1.51328 D2 1.57080 0.02257 0.00000 0.14231 0.14274 1.71354 Item Value Threshold Converged? Maximum Force 0.052643 0.000450 NO RMS Force 0.023666 0.000300 NO Maximum Displacement 0.238696 0.001800 NO RMS Displacement 0.127009 0.001200 NO Predicted change in Energy=-1.175298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.525739 0.413918 0.000000 2 9 0 1.069653 0.525673 0.000000 3 9 0 -0.437417 0.325596 1.637208 4 9 0 -0.637494 -1.181474 0.000000 5 9 0 -0.437417 0.325596 -1.637208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.599301 0.000000 3 F 1.641966 2.234220 0.000000 4 F 1.599301 2.414271 2.234220 0.000000 5 F 1.641966 2.234220 3.274416 2.234220 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.406382 2 9 0 0.000000 1.207135 -0.642706 3 9 0 1.637208 0.000000 0.281477 4 9 0 0.000000 -1.207135 -0.642706 5 9 0 -1.637208 0.000000 0.281477 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3690663 4.0163794 3.2145409 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 295.6952341978 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.63D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.458079413 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007566435 -0.007566435 0.000000000 2 9 -0.000151113 0.005359084 0.000000000 3 9 -0.001028119 0.001028119 0.015914063 4 9 -0.005359084 0.000151113 0.000000000 5 9 -0.001028119 0.001028119 -0.015914063 ------------------------------------------------------------------- Cartesian Forces: Max 0.015914063 RMS 0.006746506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015757347 RMS 0.007199038 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.20D-02 DEPred=-1.18D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3108D-01 Trust test= 1.02D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.53322 R2 -0.00418 0.46820 R3 0.00121 -0.00418 0.53322 R4 -0.00418 -0.06381 -0.00418 0.46820 A1 0.00313 0.02310 0.00313 0.02310 0.24339 A2 -0.00873 -0.06460 -0.00873 -0.06460 0.01851 A3 -0.00001 0.01151 -0.00001 0.01151 -0.00500 A4 0.00108 0.01556 0.00108 0.01556 -0.00556 A5 0.00074 0.01430 0.00074 0.01430 -0.00539 A6 -0.00787 -0.02675 -0.00787 -0.02675 0.00305 A7 -0.00876 -0.02968 -0.00876 -0.02968 0.00335 D1 -0.00217 -0.00669 -0.00217 -0.00669 0.00054 D2 0.00678 0.02174 0.00678 0.02174 -0.00206 A2 A3 A4 A5 A6 A2 0.19819 A3 0.01397 0.24832 A4 0.01555 -0.00284 0.24621 A5 0.01506 -0.00248 -0.00349 0.24682 A6 -0.00859 0.00798 0.00626 0.00679 0.03881 A7 -0.00945 0.00887 0.00694 0.00754 0.01558 D1 -0.00154 0.00210 0.00156 0.00172 0.00432 D2 0.00582 -0.00668 -0.00507 -0.00557 -0.01291 A7 D1 D2 A7 0.04227 D1 0.00483 0.02618 D2 -0.01442 -0.00396 0.03674 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09621 0.11315 0.12580 0.19019 0.24993 Eigenvalues --- 0.41247 0.53201 0.53201 0.53530 RFO step: Lambda=-2.43416968D-03 EMin= 9.62111648D-02 Quartic linear search produced a step of 0.32647. Iteration 1 RMS(Cart)= 0.05405680 RMS(Int)= 0.00175969 Iteration 2 RMS(Cart)= 0.00142697 RMS(Int)= 0.00048527 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00048527 ClnCor: largest displacement from symmetrization is 7.09D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02224 0.00022 0.00574 -0.00263 0.00141 3.02365 R2 3.10287 0.01576 0.03206 0.02387 0.05349 3.15636 R3 3.02224 0.00022 0.00574 -0.00263 0.00141 3.02365 R4 3.10287 0.01576 0.03206 0.02387 0.05349 3.15636 A1 1.52088 0.00112 -0.01630 0.02648 0.01547 1.53635 A2 1.71067 0.00812 0.04566 0.05721 0.10214 1.81281 A3 1.52088 0.00252 -0.01630 0.03540 0.01547 1.53635 A4 1.52088 0.00197 -0.01630 0.03175 0.01547 1.53635 A5 1.52088 0.00255 -0.01630 0.03344 0.01547 1.53635 A6 3.04175 0.00364 -0.03260 0.06188 0.03095 3.07270 A7 3.02655 0.00415 -0.03756 0.06819 0.02701 3.05356 D1 1.51328 0.00094 -0.01878 0.02803 0.01350 1.52678 D2 1.71354 0.00785 0.04660 0.05341 0.10079 1.81433 Item Value Threshold Converged? Maximum Force 0.015757 0.000450 NO RMS Force 0.007199 0.000300 NO Maximum Displacement 0.103131 0.001800 NO RMS Displacement 0.052702 0.001200 NO Predicted change in Energy=-1.666638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.498925 0.387104 0.000000 2 9 0 1.089420 0.580248 0.000000 3 9 0 -0.432955 0.321134 1.667664 4 9 0 -0.692069 -1.201241 0.000000 5 9 0 -0.432955 0.321134 -1.667664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.600044 0.000000 3 F 1.670272 2.272854 0.000000 4 F 1.600044 2.519405 2.272854 0.000000 5 F 1.670272 2.272854 3.335328 2.272854 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.373794 2 9 0 0.000000 1.259703 -0.612761 3 9 0 1.667664 0.000000 0.280499 4 9 0 0.000000 -1.259703 -0.612761 5 9 0 -1.667664 0.000000 0.280499 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1620525 3.9671017 3.0450336 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 291.7936117915 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.91D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.458983707 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.007399777 0.007399777 0.000000000 2 9 -0.003983020 -0.004439942 0.000000000 3 9 0.003471428 -0.003471428 0.001000561 4 9 0.004439942 0.003983020 0.000000000 5 9 0.003471428 -0.003471428 -0.001000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007399777 RMS 0.003923213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008396723 RMS 0.004591072 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.04D-04 DEPred=-1.67D-03 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1216D-01 Trust test= 5.43D-01 RLast= 1.71D-01 DXMaxT set to 5.12D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.54063 R2 0.00949 0.43345 R3 0.00862 0.00949 0.54063 R4 0.00949 -0.09856 0.00949 0.43345 A1 0.00135 -0.00094 0.00135 -0.00094 0.23688 A2 0.00239 -0.08634 0.00239 -0.08634 0.00158 A3 0.00329 0.00827 0.00329 0.00827 -0.00854 A4 0.00217 0.00393 0.00217 0.00393 -0.01015 A5 0.00356 0.00791 0.00356 0.00791 -0.00963 A6 0.00341 0.01944 0.00341 0.01944 0.00974 A7 0.00586 0.02745 0.00586 0.02745 0.01103 D1 0.00138 0.00678 0.00138 0.00678 0.00229 D2 0.02222 0.03603 0.02222 0.03603 -0.01040 A2 A3 A4 A5 A6 A2 0.18564 A3 0.01306 0.24928 A4 0.00815 -0.00372 0.24388 A5 0.01179 -0.00215 -0.00501 0.24647 A6 0.02713 0.01817 0.01464 0.01711 0.04681 A7 0.03484 0.02155 0.01710 0.02029 0.02699 D1 0.00897 0.00516 0.00397 0.00479 0.00733 D2 0.01940 -0.00146 -0.00560 -0.00193 0.01731 A7 D1 D2 A7 0.05829 D1 0.00900 0.02726 D2 0.02405 0.00532 0.06587 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07894 0.10411 0.16610 0.22083 0.25006 Eigenvalues --- 0.35278 0.53201 0.53201 0.55284 RFO step: Lambda=-6.42106977D-04 EMin= 7.89353531D-02 Quartic linear search produced a step of -0.33671. Iteration 1 RMS(Cart)= 0.02627384 RMS(Int)= 0.00055973 Iteration 2 RMS(Cart)= 0.00057678 RMS(Int)= 0.00007717 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007717 ClnCor: largest displacement from symmetrization is 2.44D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02365 -0.00449 -0.00047 -0.00594 -0.00520 3.01844 R2 3.15636 0.00127 -0.01801 0.02559 0.00792 3.16428 R3 3.02365 -0.00449 -0.00047 -0.00594 -0.00520 3.01844 R4 3.15636 0.00127 -0.01801 0.02559 0.00792 3.16428 A1 1.53635 -0.00176 -0.00521 -0.01225 -0.01871 1.51764 A2 1.81281 -0.00600 -0.03439 0.01289 -0.02161 1.79120 A3 1.53635 -0.00441 -0.00521 -0.01328 -0.01871 1.51764 A4 1.53635 -0.00318 -0.00521 -0.01423 -0.01871 1.51764 A5 1.53635 -0.00401 -0.00521 -0.01462 -0.01871 1.51764 A6 3.07270 -0.00617 -0.01042 -0.02553 -0.03741 3.03529 A7 3.05356 -0.00840 -0.00909 -0.03726 -0.04495 3.00861 D1 1.52678 -0.00233 -0.00455 -0.01676 -0.02247 1.50431 D2 1.81433 -0.00564 -0.03394 0.01414 -0.01959 1.79474 Item Value Threshold Converged? Maximum Force 0.008397 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 0.033832 0.001800 NO RMS Displacement 0.025981 0.001200 NO Predicted change in Energy=-6.012030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.516085 0.404264 0.000000 2 9 0 1.071516 0.579933 0.000000 3 9 0 -0.415447 0.303626 1.668404 4 9 0 -0.691754 -1.183337 0.000000 5 9 0 -0.415447 0.303626 -1.668404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.597291 0.000000 3 F 1.674463 2.251883 0.000000 4 F 1.597291 2.493641 2.251883 0.000000 5 F 1.674463 2.251883 3.336807 2.251883 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.394861 2 9 0 0.000000 1.246821 -0.603525 3 9 0 1.668404 0.000000 0.252538 4 9 0 0.000000 -1.246821 -0.603525 5 9 0 -1.668404 0.000000 0.252538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2927002 3.9790377 3.0659660 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.6020182658 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.79D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -797.459463873 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003478754 -0.003478754 0.000000000 2 9 -0.001472978 -0.000113992 0.000000000 3 9 -0.001059884 0.001059884 -0.001237524 4 9 0.000113992 0.001472978 0.000000000 5 9 -0.001059884 0.001059884 0.001237524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003478754 RMS 0.001551883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394339 RMS 0.001272467 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.80D-04 DEPred=-6.01D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 8.6135D-01 2.3915D-01 Trust test= 7.99D-01 RLast= 7.97D-02 DXMaxT set to 5.12D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.53254 R2 0.01510 0.44012 R3 0.00053 0.01510 0.53254 R4 0.01510 -0.09189 0.01510 0.44012 A1 0.00316 0.01560 0.00316 0.01560 0.21129 A2 -0.00116 -0.06564 -0.00116 -0.06564 -0.02012 A3 0.00282 0.01388 0.00282 0.01388 -0.03226 A4 0.00240 0.01528 0.00240 0.01528 -0.03514 A5 0.00330 0.01574 0.00330 0.01574 -0.03347 A6 -0.00269 0.00143 -0.00269 0.00143 0.00698 A7 -0.00052 -0.00246 -0.00052 -0.00246 0.01103 D1 -0.00001 -0.00099 -0.00001 -0.00099 0.00104 D2 0.02090 0.01703 0.02090 0.01703 0.00330 A2 A3 A4 A5 A6 A2 0.16421 A3 -0.00980 0.23232 A4 -0.01479 -0.02429 0.22081 A5 -0.01080 -0.02028 -0.02625 0.22739 A6 0.01764 0.02630 0.01747 0.02300 0.06933 A7 0.02658 0.03692 0.02504 0.03245 0.05973 D1 0.00584 0.00834 0.00499 0.00705 0.01640 D2 0.02964 0.01566 0.01001 0.01429 0.02797 A7 D1 D2 A7 0.10541 D1 0.02227 0.03094 D2 0.03768 0.00988 0.06280 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10125 0.10285 0.16883 0.24879 0.25233 Eigenvalues --- 0.35500 0.53201 0.53201 0.53839 RFO step: Lambda=-4.44414967D-05 EMin= 1.01252311D-01 Quartic linear search produced a step of -0.17649. Iteration 1 RMS(Cart)= 0.00959674 RMS(Int)= 0.00006348 Iteration 2 RMS(Cart)= 0.00004772 RMS(Int)= 0.00004513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004513 ClnCor: largest displacement from symmetrization is 1.15D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01844 -0.00148 0.00092 -0.00320 -0.00233 3.01611 R2 3.16428 -0.00136 -0.00140 -0.00385 -0.00528 3.15900 R3 3.01844 -0.00148 0.00092 -0.00320 -0.00233 3.01611 R4 3.16428 -0.00136 -0.00140 -0.00385 -0.00528 3.15900 A1 1.51764 0.00050 0.00330 0.00144 0.00487 1.52251 A2 1.79120 0.00010 0.00381 -0.00968 -0.00586 1.78534 A3 1.51764 0.00123 0.00330 0.00160 0.00487 1.52251 A4 1.51764 0.00090 0.00330 0.00152 0.00487 1.52251 A5 1.51764 0.00106 0.00330 0.00154 0.00487 1.52251 A6 3.03529 0.00174 0.00660 0.00304 0.00974 3.04503 A7 3.00861 0.00239 0.00793 0.00515 0.01294 3.02155 D1 1.50431 0.00072 0.00397 0.00249 0.00647 1.51078 D2 1.79474 -0.00005 0.00346 -0.00992 -0.00649 1.78824 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.014829 0.001800 NO RMS Displacement 0.009586 0.001200 NO Predicted change in Energy=-4.601303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.513020 0.401199 0.000000 2 9 0 1.073861 0.572086 0.000000 3 9 0 -0.422078 0.310257 1.666716 4 9 0 -0.683907 -1.185682 0.000000 5 9 0 -0.422078 0.310257 -1.666716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.596055 0.000000 3 F 1.671671 2.254846 0.000000 4 F 1.596055 2.485859 2.254846 0.000000 5 F 1.671671 2.254846 3.333432 2.254846 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.391108 2 9 0 0.000000 1.242929 -0.610150 3 9 0 1.666716 0.000000 0.262498 4 9 0 0.000000 -1.242929 -0.610150 5 9 0 -1.666716 0.000000 0.262498 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2897180 3.9730216 3.0768293 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.7946917491 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.78D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459517175 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000819918 -0.000819918 0.000000000 2 9 -0.000932964 -0.000331642 0.000000000 3 9 -0.000109298 0.000109298 0.000254766 4 9 0.000331642 0.000932964 0.000000000 5 9 -0.000109298 0.000109298 -0.000254766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932964 RMS 0.000481867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963110 RMS 0.000430519 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.33D-05 DEPred=-4.60D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 8.6135D-01 6.9846D-02 Trust test= 1.16D+00 RLast= 2.33D-02 DXMaxT set to 5.12D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49418 R2 0.01072 0.44905 R3 -0.03783 0.01072 0.49418 R4 0.01072 -0.08296 0.01072 0.44905 A1 0.01250 0.01804 0.01250 0.01804 0.20938 A2 -0.01845 -0.07142 -0.01845 -0.07142 -0.01358 A3 0.01773 0.01239 0.01773 0.01239 -0.03491 A4 0.01439 0.01579 0.01439 0.01579 -0.03740 A5 0.01672 0.01510 0.01672 0.01510 -0.03585 A6 0.01021 -0.00598 0.01021 -0.00598 0.00512 A7 0.01932 -0.01397 0.01932 -0.01397 0.00816 D1 0.00639 -0.00422 0.00639 -0.00422 0.00005 D2 0.02040 0.01096 0.02040 0.01096 0.00542 A2 A3 A4 A5 A6 A2 0.16199 A3 0.00070 0.22898 A4 -0.00629 -0.02726 0.21822 A5 -0.00129 -0.02338 -0.02897 0.22453 A6 0.02704 0.02441 0.01562 0.02108 0.06893 A7 0.04055 0.03401 0.02214 0.02950 0.05896 D1 0.01028 0.00731 0.00397 0.00602 0.01609 D2 0.03081 0.01793 0.01212 0.01639 0.02838 A7 D1 D2 A7 0.10442 D1 0.02189 0.03080 D2 0.03884 0.01046 0.06131 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08423 0.10228 0.16958 0.24310 0.25042 Eigenvalues --- 0.37968 0.47006 0.53201 0.53201 RFO step: Lambda=-7.02599328D-06 EMin= 8.42292856D-02 Quartic linear search produced a step of 0.19232. Iteration 1 RMS(Cart)= 0.00354080 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 ClnCor: largest displacement from symmetrization is 1.56D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01611 -0.00096 -0.00045 -0.00202 -0.00255 3.01356 R2 3.15900 0.00024 -0.00101 0.00116 0.00015 3.15915 R3 3.01611 -0.00096 -0.00045 -0.00202 -0.00255 3.01356 R4 3.15900 0.00024 -0.00101 0.00116 0.00015 3.15915 A1 1.52251 0.00006 0.00094 0.00019 0.00118 1.52370 A2 1.78534 -0.00034 -0.00113 -0.00289 -0.00403 1.78132 A3 1.52251 0.00015 0.00094 0.00019 0.00118 1.52370 A4 1.52251 0.00010 0.00094 0.00029 0.00118 1.52370 A5 1.52251 0.00011 0.00094 0.00028 0.00118 1.52370 A6 3.04503 0.00020 0.00187 0.00039 0.00237 3.04739 A7 3.02155 0.00030 0.00249 0.00103 0.00343 3.02499 D1 1.51078 0.00010 0.00124 0.00044 0.00172 1.51249 D2 1.78824 -0.00036 -0.00125 -0.00293 -0.00418 1.78406 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.007261 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-4.966705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.512516 0.400695 0.000000 2 9 0 1.073363 0.568243 0.000000 3 9 0 -0.424019 0.312198 1.667058 4 9 0 -0.680065 -1.185184 0.000000 5 9 0 -0.424019 0.312198 -1.667058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594706 0.000000 3 F 1.671750 2.255393 0.000000 4 F 1.594706 2.479721 2.255393 0.000000 5 F 1.671750 2.255393 3.334117 2.255393 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390484 2 9 0 0.000000 1.239861 -0.612427 3 9 0 1.667058 0.000000 0.265331 4 9 0 0.000000 -1.239861 -0.612427 5 9 0 -1.667058 0.000000 0.265331 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3008910 3.9670838 3.0814469 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8927873140 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.76D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459523576 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000067740 -0.000067740 0.000000000 2 9 -0.000225269 -0.000131908 0.000000000 3 9 0.000012810 -0.000012810 0.000343075 4 9 0.000131908 0.000225269 0.000000000 5 9 0.000012810 -0.000012810 -0.000343075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343075 RMS 0.000159484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343468 RMS 0.000175803 Search for a local minimum. Step number 6 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.40D-06 DEPred=-4.97D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 8.6135D-01 2.5580D-02 Trust test= 1.29D+00 RLast= 8.53D-03 DXMaxT set to 5.12D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46626 R2 0.04869 0.44643 R3 -0.06575 0.04869 0.46626 R4 0.04869 -0.08558 0.04869 0.44643 A1 0.01961 0.01496 0.01961 0.01496 0.20799 A2 -0.05284 -0.05641 -0.05284 -0.05641 -0.00911 A3 0.02150 0.00739 0.02150 0.00739 -0.03663 A4 0.02042 0.01184 0.02042 0.01184 -0.03909 A5 0.02230 0.01100 0.02230 0.01100 -0.03759 A6 0.00687 -0.01039 0.00687 -0.01039 0.00368 A7 0.00992 -0.02149 0.00992 -0.02149 0.00688 D1 0.00310 -0.00697 0.00310 -0.00697 -0.00029 D2 0.02059 0.01849 0.02059 0.01849 0.00640 A2 A3 A4 A5 A6 A2 0.13984 A3 0.00550 0.22736 A4 -0.00133 -0.02915 0.21625 A5 0.00359 -0.02529 -0.03100 0.22245 A6 0.02987 0.02346 0.01417 0.01963 0.06878 A7 0.04271 0.03415 0.02125 0.02873 0.06053 D1 0.01096 0.00752 0.00381 0.00592 0.01681 D2 0.02504 0.01791 0.01271 0.01689 0.02687 A7 D1 D2 A7 0.10921 D1 0.02373 0.03149 D2 0.03583 0.00941 0.06290 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.07313 0.10201 0.16971 0.23161 0.25005 Eigenvalues --- 0.30969 0.48685 0.53201 0.53201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.40151356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37087 -0.37087 Iteration 1 RMS(Cart)= 0.00145557 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 5.32D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01356 -0.00024 -0.00095 -0.00018 -0.00115 3.01241 R2 3.15915 0.00034 0.00006 0.00106 0.00111 3.16026 R3 3.01356 -0.00024 -0.00095 -0.00018 -0.00115 3.01241 R4 3.15915 0.00034 0.00006 0.00106 0.00111 3.16026 A1 1.52370 0.00000 0.00044 -0.00013 0.00033 1.52403 A2 1.78132 -0.00016 -0.00149 -0.00033 -0.00182 1.77949 A3 1.52370 0.00000 0.00044 -0.00012 0.00033 1.52403 A4 1.52370 0.00000 0.00044 -0.00009 0.00033 1.52403 A5 1.52370 -0.00001 0.00044 -0.00009 0.00033 1.52403 A6 3.04739 0.00000 0.00088 -0.00024 0.00067 3.04806 A7 3.02499 0.00002 0.00127 -0.00020 0.00105 3.02603 D1 1.51249 0.00001 0.00064 -0.00013 0.00052 1.51302 D2 1.78406 -0.00016 -0.00155 -0.00032 -0.00187 1.78219 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000176 0.000300 YES Maximum Displacement 0.002976 0.001800 NO RMS Displacement 0.001458 0.001200 NO Predicted change in Energy=-9.592157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.512451 0.400630 0.000000 2 9 0 1.072976 0.566669 0.000000 3 9 0 -0.424650 0.312829 1.667723 4 9 0 -0.678490 -1.184797 0.000000 5 9 0 -0.424650 0.312829 -1.667723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594098 0.000000 3 F 1.672339 2.255797 0.000000 4 F 1.594098 2.476947 2.255797 0.000000 5 F 1.672339 2.255797 3.335446 2.255797 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390402 2 9 0 0.000000 1.238474 -0.613257 3 9 0 1.667723 0.000000 0.266233 4 9 0 0.000000 -1.238474 -0.613257 5 9 0 -1.667723 0.000000 0.266233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3068488 3.9627587 3.0823192 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8976831132 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459524641 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000097928 0.000097928 0.000000000 2 9 0.000068363 -0.000014385 0.000000000 3 9 0.000007590 -0.000007590 0.000107672 4 9 0.000014385 -0.000068363 0.000000000 5 9 0.000007590 -0.000007590 -0.000107672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107672 RMS 0.000059080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108172 RMS 0.000051426 Search for a local minimum. Step number 7 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.06D-06 DEPred=-9.59D-07 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-03 DXNew= 8.6135D-01 1.1303D-02 Trust test= 1.11D+00 RLast= 3.77D-03 DXMaxT set to 5.12D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.49208 R2 0.05120 0.41317 R3 -0.03994 0.05120 0.49208 R4 0.05120 -0.11884 0.05120 0.41317 A1 0.02497 0.00963 0.02497 0.00963 0.20781 A2 -0.06430 -0.03294 -0.06430 -0.03294 -0.00636 A3 0.02516 0.00536 0.02516 0.00536 -0.03665 A4 0.02526 0.00773 0.02526 0.00773 -0.03918 A5 0.02729 0.00736 0.02729 0.00736 -0.03756 A6 0.00552 -0.00614 0.00552 -0.00614 0.00395 A7 0.00482 -0.01192 0.00482 -0.01192 0.00717 D1 0.00109 -0.00376 0.00109 -0.00376 -0.00030 D2 0.03242 0.01421 0.03242 0.01421 0.00802 A2 A3 A4 A5 A6 A2 0.12462 A3 0.00672 0.22719 A4 0.00087 -0.02921 0.21620 A5 0.00530 -0.02528 -0.03094 0.22262 A6 0.02813 0.02326 0.01428 0.01968 0.06811 A7 0.03863 0.03352 0.02117 0.02847 0.05897 D1 0.00979 0.00720 0.00366 0.00571 0.01624 D2 0.02284 0.01923 0.01428 0.01856 0.02692 A7 D1 D2 A7 0.10634 D1 0.02279 0.03119 D2 0.03496 0.00900 0.06684 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.06929 0.10200 0.16967 0.22623 0.24983 Eigenvalues --- 0.27199 0.50856 0.53201 0.53201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.55292387D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30444 -0.42511 0.12066 Iteration 1 RMS(Cart)= 0.00020845 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 4.51D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01241 0.00007 -0.00004 0.00012 0.00008 3.01249 R2 3.16026 0.00011 0.00032 0.00003 0.00035 3.16061 R3 3.01241 0.00007 -0.00004 0.00012 0.00008 3.01249 R4 3.16026 0.00011 0.00032 0.00003 0.00035 3.16061 A1 1.52403 0.00000 -0.00004 0.00006 0.00002 1.52405 A2 1.77949 -0.00003 -0.00007 -0.00020 -0.00027 1.77922 A3 1.52403 0.00000 -0.00004 0.00006 0.00002 1.52405 A4 1.52403 0.00000 -0.00004 0.00006 0.00002 1.52405 A5 1.52403 0.00000 -0.00004 0.00006 0.00002 1.52405 A6 3.04806 0.00000 -0.00008 0.00012 0.00004 3.04810 A7 3.02603 0.00000 -0.00010 0.00017 0.00008 3.02611 D1 1.51302 0.00000 -0.00005 0.00008 0.00004 1.51305 D2 1.78219 -0.00003 -0.00006 -0.00021 -0.00027 1.78193 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-4.664163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6723 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5941 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6723 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.3206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.9574 -DE/DX = 0.0 ! ! A3 A(2,1,5) 87.3206 -DE/DX = 0.0 ! ! A4 A(3,1,4) 87.3206 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3206 -DE/DX = 0.0 ! ! A6 L(3,1,5,2,-1) 174.6412 -DE/DX = 0.0 ! ! A7 L(3,1,5,2,-2) 173.3789 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 86.6895 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) 102.1122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.512451 0.400630 0.000000 2 9 0 1.072976 0.566669 0.000000 3 9 0 -0.424650 0.312829 1.667723 4 9 0 -0.678490 -1.184797 0.000000 5 9 0 -0.424650 0.312829 -1.667723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594098 0.000000 3 F 1.672339 2.255797 0.000000 4 F 1.594098 2.476947 2.255797 0.000000 5 F 1.672339 2.255797 3.335446 2.255797 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390402 2 9 0 0.000000 1.238474 -0.613257 3 9 0 1.667723 0.000000 0.266233 4 9 0 0.000000 -1.238474 -0.613257 5 9 0 -1.667723 0.000000 0.266233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3068488 3.9627587 3.0823192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19354 -24.77404 -24.77404 -24.70215 -24.70214 Alpha occ. eigenvalues -- -8.21380 -6.17943 -6.17802 -6.17178 -1.32228 Alpha occ. eigenvalues -- -1.26051 -1.19449 -1.17972 -0.78962 -0.61599 Alpha occ. eigenvalues -- -0.59434 -0.57945 -0.50837 -0.49115 -0.47591 Alpha occ. eigenvalues -- -0.47359 -0.42574 -0.41712 -0.40578 -0.39772 Alpha occ. eigenvalues -- -0.34276 Alpha virt. eigenvalues -- -0.07928 -0.00759 0.05882 0.25350 0.29958 Alpha virt. eigenvalues -- 0.30262 0.30584 0.54175 0.56908 0.57837 Alpha virt. eigenvalues -- 0.80861 0.84325 1.07959 1.09453 1.10552 Alpha virt. eigenvalues -- 1.12454 1.12695 1.17995 1.18729 1.19762 Alpha virt. eigenvalues -- 1.29226 1.30479 1.34395 1.41904 1.44834 Alpha virt. eigenvalues -- 1.45625 1.72999 1.73317 1.73713 1.74129 Alpha virt. eigenvalues -- 1.76632 1.79790 1.80359 1.83028 1.84571 Alpha virt. eigenvalues -- 1.85313 1.96438 1.97155 1.98581 1.99023 Alpha virt. eigenvalues -- 1.99631 2.03715 2.04326 2.14848 2.37974 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-0.00002 -0.00008 -0.00004 0.00001 -0.03869 56 3PX 0.00004 0.00018 0.00012 0.00008 0.00000 57 3PY 0.00002 0.00000 -0.00002 0.00001 0.00000 58 3PZ -0.00005 -0.00005 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00045 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 62 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.57233 52 2PX 0.00000 0.89370 53 2PY 0.00000 0.00000 0.72848 54 2PZ 0.00000 0.00000 0.00000 0.77313 55 3S 0.43794 0.00000 0.00000 0.00000 0.61986 56 3PX 0.00000 0.30471 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.23898 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.26185 0.00000 59 4XX 0.00297 0.00000 0.00000 0.00000 0.00289 60 4YY 0.00852 0.00000 0.00000 0.00000 0.00967 61 4ZZ 0.00669 0.00000 0.00000 0.00000 0.00764 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 69 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 70 3S 0.00003 -0.00034 -0.00003 0.00012 0.00090 71 3PX -0.00018 -0.00080 -0.00063 -0.00005 0.00036 72 3PY -0.00020 -0.00030 -0.00009 -0.00033 -0.00235 73 3PZ -0.00010 -0.00009 -0.00025 -0.00002 -0.00202 74 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00010 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 57 58 59 60 56 3PX 0.41879 57 3PY 0.00000 0.31653 58 3PZ 0.00000 0.00000 0.35901 59 4XX 0.00000 0.00000 0.00000 0.00061 60 4YY 0.00000 0.00000 0.00000 0.00012 0.00380 61 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00027 -0.00009 -0.00003 0.00000 0.00000 67 2PX -0.00060 -0.00060 -0.00009 0.00000 0.00000 68 2PY -0.00024 -0.00014 -0.00035 0.00001 0.00000 69 2PZ 0.00002 -0.00031 -0.00003 0.00001 0.00000 70 3S -0.00303 -0.00018 0.00148 0.00003 -0.00003 71 3PX -0.00422 -0.00388 0.00009 0.00002 -0.00016 72 3PY -0.00053 -0.00052 -0.00250 0.00020 -0.00005 73 3PZ 0.00078 -0.00212 0.00001 0.00017 -0.00004 74 4XX -0.00025 -0.00014 -0.00016 0.00000 0.00000 75 4YY 0.00013 -0.00003 -0.00005 0.00000 0.00000 76 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 77 4XY 0.00018 0.00000 -0.00005 0.00000 0.00000 78 4XZ 0.00012 -0.00002 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00001 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00000 0.00000 0.00080 64 4YZ 0.00000 0.00000 0.00000 0.00144 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05212 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00004 0.00001 -0.04002 71 3PX -0.00013 0.00002 0.00000 -0.00001 0.00000 72 3PY -0.00007 0.00005 0.00012 -0.00003 0.00000 73 3PZ 0.00001 0.00016 0.00000 -0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00044 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55556 67 2PX 0.00000 0.68554 68 2PY 0.00000 0.00000 0.83969 69 2PZ 0.00000 0.00000 0.00000 0.86045 70 3S 0.44155 0.00000 0.00000 0.00000 0.65789 71 3PX 0.00000 0.23527 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.29969 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30843 0.00000 74 4XX 0.00913 0.00000 0.00000 0.00000 0.00991 75 4YY 0.00265 0.00000 0.00000 0.00000 0.00145 76 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.32812 72 3PY 0.00000 0.42966 73 3PZ 0.00000 0.00000 0.44394 74 4XX 0.00000 0.00000 0.00000 0.00421 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00064 76 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00148 78 4XZ 0.00000 0.00000 0.00144 79 4YZ 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98696 4 2PY 1.98647 5 2PZ 1.98948 6 3S 1.57142 7 3PX 0.68695 8 3PY 0.59566 9 3PZ 0.91853 10 4S 0.32101 11 4PX 0.04325 12 4PY 0.11844 13 4PZ 0.17779 14 5XX 0.06611 15 5YY 0.03708 16 5ZZ 0.01981 17 5XY 0.05330 18 5XZ 0.04670 19 5YZ 0.07305 20 2 F 1S 1.99317 21 2S 0.96864 22 2PX 1.20504 23 2PY 1.01366 24 2PZ 1.06548 25 3S 0.94164 26 3PX 0.73772 27 3PY 0.62015 28 3PZ 0.65993 29 4XX 0.00901 30 4YY 0.03049 31 4ZZ 0.02267 32 4XY 0.00280 33 4XZ 0.00181 34 4YZ 0.00613 35 3 F 1S 1.99317 36 2S 0.95332 37 2PX 0.96311 38 2PY 1.14844 39 2PZ 1.17397 40 3S 0.96962 41 3PX 0.60249 42 3PY 0.75539 43 3PZ 0.76318 44 4XX 0.03724 45 4YY 0.00756 46 4ZZ 0.00698 47 4XY 0.00320 48 4XZ 0.00337 49 4YZ 0.00029 50 4 F 1S 1.99317 51 2S 0.96864 52 2PX 1.20504 53 2PY 1.01366 54 2PZ 1.06548 55 3S 0.94164 56 3PX 0.73772 57 3PY 0.62015 58 3PZ 0.65993 59 4XX 0.00901 60 4YY 0.03049 61 4ZZ 0.02267 62 4XY 0.00280 63 4XZ 0.00181 64 4YZ 0.00613 65 5 F 1S 1.99317 66 2S 0.95332 67 2PX 0.96311 68 2PY 1.14844 69 2PZ 1.17397 70 3S 0.96962 71 3PX 0.60249 72 3PY 0.75539 73 3PZ 0.76318 74 4XX 0.03724 75 4YY 0.00756 76 4ZZ 0.00698 77 4XY 0.00320 78 4XZ 0.00337 79 4YZ 0.00029 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120705 0.182389 0.097587 0.182389 0.097587 2 F 0.182389 9.155925 -0.024340 -0.011301 -0.024340 3 F 0.097587 -0.024340 9.331281 -0.024340 0.001152 4 F 0.182389 -0.011301 -0.024340 9.155925 -0.024340 5 F 0.097587 -0.024340 0.001152 -0.024340 9.331281 Mulliken charges: 1 1 S 1.319344 2 F -0.278333 3 F -0.381339 4 F -0.278333 5 F -0.381339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319344 2 F -0.278333 3 F -0.381339 4 F -0.278333 5 F -0.381339 Electronic spatial extent (au): = 386.9966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8847 Tot= 0.8847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2574 YY= -30.7813 ZZ= -30.0533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8934 YY= 1.5827 ZZ= 2.3107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0147 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5158 YYYY= -106.3216 ZZZZ= -57.3173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0227 XXZZ= -40.3615 YYZZ= -26.2526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928976831132D+02 E-N=-2.482319878775D+03 KE= 7.933132317232D+02 Symmetry A1 KE= 5.090216134856D+02 Symmetry A2 KE= 1.280168354998D+01 Symmetry B1 KE= 1.355089803308D+02 Symmetry B2 KE= 1.359809543568D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193541 120.983399 2 (A1)--O -24.774036 37.079447 3 (B2)--O -24.774036 37.082607 4 (A1)--O -24.702145 37.083738 5 (B1)--O -24.702144 37.079121 6 (A1)--O -8.213805 18.536902 7 (B2)--O -6.179432 17.518728 8 (B1)--O -6.178024 17.518012 9 (A1)--O -6.171776 17.533419 10 (A1)--O -1.322284 3.340830 11 (B2)--O -1.260507 3.824734 12 (B1)--O -1.194490 3.712328 13 (A1)--O -1.179720 3.941403 14 (A1)--O -0.789619 3.586202 15 (B2)--O -0.615994 3.064767 16 (B1)--O -0.594339 2.951291 17 (A1)--O -0.579451 2.649063 18 (A2)--O -0.508367 2.925023 19 (A1)--O -0.491152 3.199907 20 (B1)--O -0.475915 3.098169 21 (B2)--O -0.473594 3.271656 22 (A1)--O -0.425740 3.181897 23 (B2)--O -0.417125 3.227985 24 (B1)--O -0.405782 3.395569 25 (A2)--O -0.397722 3.475819 26 (A1)--O -0.342757 3.394599 27 (B2)--V -0.079276 3.048649 28 (A1)--V -0.007586 4.485332 29 (B1)--V 0.058823 4.004778 30 (A1)--V 0.253501 1.927146 31 (B2)--V 0.299583 2.387634 32 (B1)--V 0.302620 2.032316 33 (A1)--V 0.305842 1.755316 34 (A2)--V 0.541752 2.837595 35 (B1)--V 0.569084 2.841387 36 (A1)--V 0.578367 2.825717 37 (B2)--V 0.808607 3.024865 38 (A1)--V 0.843248 3.161867 39 (A1)--V 1.079591 3.653287 40 (A2)--V 1.094529 4.162326 41 (B2)--V 1.105516 3.902136 42 (B1)--V 1.124536 4.177939 43 (A1)--V 1.126953 4.034881 44 (A1)--V 1.179948 4.309568 45 (B2)--V 1.187293 4.256926 46 (B1)--V 1.197619 3.960705 47 (A1)--V 1.292265 4.385001 48 (B2)--V 1.304786 4.261929 49 (A2)--V 1.343949 4.424855 50 (B1)--V 1.419042 4.234740 51 (B2)--V 1.448340 3.488959 52 (A1)--V 1.456253 3.181173 53 (A1)--V 1.729985 2.899746 54 (A2)--V 1.733173 2.782880 55 (B1)--V 1.737131 2.771172 56 (B2)--V 1.741295 2.925845 57 (B1)--V 1.766321 3.259339 58 (A2)--V 1.797904 2.848123 59 (B2)--V 1.803592 3.097153 60 (A1)--V 1.830277 2.846775 61 (B2)--V 1.845706 2.907449 62 (B1)--V 1.853133 2.877680 63 (A1)--V 1.964379 3.497018 64 (A1)--V 1.971550 3.374947 65 (B1)--V 1.985812 3.470460 66 (A2)--V 1.990226 3.213169 67 (B2)--V 1.996313 3.403506 68 (A2)--V 2.037153 3.471230 69 (B1)--V 2.043264 3.714230 70 (A1)--V 2.148483 3.723211 71 (B1)--V 2.379744 5.441236 72 (A1)--V 2.425344 6.441732 73 (B2)--V 2.728354 5.659108 74 (A1)--V 2.803211 5.538682 75 (A1)--V 3.773978 10.835107 76 (B2)--V 3.891315 11.144224 77 (A1)--V 4.084082 12.006443 78 (B1)--V 4.378123 12.542360 79 (A1)--V 4.900718 13.974540 Total kinetic energy from orbitals= 7.933132317232D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of SF4 Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79467 2 S 1 S Cor( 2S) 1.99997 -10.53898 3 S 1 S Val( 3S) 1.69022 -0.73052 4 S 1 S Ryd( 4S) 0.02234 0.44092 5 S 1 S Ryd( 5S) 0.00002 3.87398 6 S 1 px Cor( 2p) 1.99998 -6.17334 7 S 1 px Val( 3p) 0.60158 -0.20064 8 S 1 px Ryd( 4p) 0.00776 0.38934 9 S 1 py Cor( 2p) 1.99998 -6.17489 10 S 1 py Val( 3p) 0.54298 -0.24859 11 S 1 py Ryd( 4p) 0.01208 0.32360 12 S 1 pz Cor( 2p) 1.99998 -6.16895 13 S 1 pz Val( 3p) 1.03519 -0.28520 14 S 1 pz Ryd( 4p) 0.00795 0.33412 15 S 1 dxy Ryd( 3d) 0.01747 0.64403 16 S 1 dxz Ryd( 3d) 0.01581 0.65321 17 S 1 dyz Ryd( 3d) 0.01514 0.85423 18 S 1 dx2y2 Ryd( 3d) 0.02991 0.83664 19 S 1 dz2 Ryd( 3d) 0.01812 0.68789 20 F 2 S Cor( 1S) 1.99998 -24.58817 21 F 2 S Val( 2S) 1.92895 -1.34443 22 F 2 S Ryd( 3S) 0.00111 1.79665 23 F 2 S Ryd( 4S) 0.00026 3.08474 24 F 2 px Val( 2p) 1.96630 -0.47224 25 F 2 px Ryd( 3p) 0.00050 1.28113 26 F 2 py Val( 2p) 1.74431 -0.48979 27 F 2 py Ryd( 3p) 0.00015 2.01446 28 F 2 pz Val( 2p) 1.80543 -0.48493 29 F 2 pz Ryd( 3p) 0.00028 1.49714 30 F 2 dxy Ryd( 3d) 0.00132 1.83984 31 F 2 dxz Ryd( 3d) 0.00087 1.81450 32 F 2 dyz Ryd( 3d) 0.00208 2.19467 33 F 2 dx2y2 Ryd( 3d) 0.00146 1.97108 34 F 2 dz2 Ryd( 3d) 0.00168 1.85543 35 F 3 S Cor( 1S) 1.99998 -24.53125 36 F 3 S Val( 2S) 1.94388 -1.27392 37 F 3 S Ryd( 3S) 0.00100 1.80879 38 F 3 S Ryd( 4S) 0.00005 3.88541 39 F 3 px Val( 2p) 1.68983 -0.43236 40 F 3 px Ryd( 3p) 0.00027 1.64633 41 F 3 py Val( 2p) 1.93150 -0.41138 42 F 3 py Ryd( 3p) 0.00018 1.26878 43 F 3 pz Val( 2p) 1.96489 -0.41228 44 F 3 pz Ryd( 3p) 0.00015 1.28430 45 F 3 dxy Ryd( 3d) 0.00160 1.89591 46 F 3 dxz Ryd( 3d) 0.00157 1.89447 47 F 3 dyz Ryd( 3d) 0.00005 1.86153 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14984 49 F 3 dz2 Ryd( 3d) 0.00056 1.94080 50 F 4 S Cor( 1S) 1.99998 -24.58817 51 F 4 S Val( 2S) 1.92895 -1.34443 52 F 4 S Ryd( 3S) 0.00111 1.79665 53 F 4 S Ryd( 4S) 0.00026 3.08474 54 F 4 px Val( 2p) 1.96630 -0.47224 55 F 4 px Ryd( 3p) 0.00050 1.28113 56 F 4 py Val( 2p) 1.74431 -0.48979 57 F 4 py Ryd( 3p) 0.00015 2.01446 58 F 4 pz Val( 2p) 1.80543 -0.48493 59 F 4 pz Ryd( 3p) 0.00028 1.49714 60 F 4 dxy Ryd( 3d) 0.00132 1.83984 61 F 4 dxz Ryd( 3d) 0.00087 1.81450 62 F 4 dyz Ryd( 3d) 0.00208 2.19467 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97108 64 F 4 dz2 Ryd( 3d) 0.00168 1.85543 65 F 5 S Cor( 1S) 1.99998 -24.53125 66 F 5 S Val( 2S) 1.94388 -1.27392 67 F 5 S Ryd( 3S) 0.00100 1.80879 68 F 5 S Ryd( 4S) 0.00005 3.88541 69 F 5 px Val( 2p) 1.68983 -0.43236 70 F 5 px Ryd( 3p) 0.00027 1.64633 71 F 5 py Val( 2p) 1.93150 -0.41138 72 F 5 py Ryd( 3p) 0.00018 1.26878 73 F 5 pz Val( 2p) 1.96489 -0.41228 74 F 5 pz Ryd( 3p) 0.00015 1.28430 75 F 5 dxy Ryd( 3d) 0.00160 1.89591 76 F 5 dxz Ryd( 3d) 0.00157 1.89447 77 F 5 dyz Ryd( 3d) 0.00005 1.86153 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.14984 79 F 5 dz2 Ryd( 3d) 0.00056 1.94080 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98353 9.99991 3.86997 0.14660 14.01647 F 2 -0.45469 1.99998 7.44499 0.00972 9.45469 F 3 -0.53708 1.99998 7.53009 0.00700 9.53708 F 4 -0.45469 1.99998 7.44499 0.00972 9.45469 F 5 -0.53708 1.99998 7.53009 0.00700 9.53708 ======================================================================= * Total * 0.00000 17.99983 33.82012 0.18005 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82012 ( 99.4710% of 34) Natural Minimal Basis 51.81995 ( 99.6538% of 52) Natural Rydberg Basis 0.18005 ( 0.3462% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.32194 0.67806 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32211 ( 98.006% of 34) ================== ============================ Total Lewis 51.32194 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57691 ( 1.109% of 52) Rydberg non-Lewis 0.10115 ( 0.195% of 52) ================== ============================ Total non-Lewis 0.67806 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95073) BD ( 1) S 1 - F 2 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2920 0.0133 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 0.5469 -0.1032 0.0000 0.0000 0.1166 0.2933 -0.1369 ( 77.83%) 0.8822* F 2 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 -0.3916 -0.0033 0.0002 0.0000 0.0000 0.7074 -0.0018 -0.5868 0.0029 0.0000 0.0000 0.0350 0.0233 -0.0033 2. (1.91604) BD ( 1) S 1 - F 3 ( 15.50%) 0.3937* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 -0.1871 0.1885 -0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 0.2670 0.1620 0.0000 0.0313 0.0000 -0.5158 0.2567 ( 84.50%) 0.9193* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 -0.3824 -0.0110 0.0035 0.9232 -0.0022 0.0000 0.0000 -0.0110 -0.0008 0.0000 0.0000 0.0000 -0.0298 0.0177 3. (1.95073) BD ( 1) S 1 - F 4 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2920 -0.0133 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 -0.5469 0.1032 0.0000 0.0000 0.1166 -0.2933 0.1369 ( 77.83%) 0.8822* F 4 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 0.3916 0.0033 -0.0002 0.0000 0.0000 0.7074 -0.0018 0.5868 -0.0029 0.0000 0.0000 0.0350 -0.0233 0.0033 4. (1.91604) BD ( 1) S 1 - F 5 ( 15.50%) 0.3937* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 0.1871 -0.1885 0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 -0.2670 -0.1620 0.0000 0.0313 0.0000 0.5158 -0.2567 ( 84.50%) 0.9193* F 5 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 0.3824 0.0110 -0.0035 0.9232 -0.0022 0.0000 0.0000 0.0110 0.0008 0.0000 0.0000 0.0000 0.0298 -0.0177 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.62%)p 0.32( 24.26%)d 0.00( 0.12%) 0.0000 0.0000 0.8691 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4911 0.0383 0.0000 0.0000 0.0000 -0.0311 0.0155 15. (1.99766) LP ( 1) F 2 s( 84.33%)p 0.19( 15.67%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.0000 0.0000 0.2617 0.0001 -0.2969 0.0007 0.0000 0.0000 0.0052 0.0013 -0.0019 16. (1.96833) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0203 0.0000 0.0000 0.0000 17. (1.93350) LP ( 3) F 2 s( 0.32%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.0000 0.0000 0.6553 0.0024 0.7524 0.0017 0.0000 0.0000 -0.0068 0.0166 0.0284 18. (1.99784) LP ( 1) F 3 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%) 0.0000 0.9011 -0.0031 0.0010 0.3704 -0.0049 0.0000 0.0000 -0.2251 -0.0002 0.0000 0.0060 0.0000 -0.0026 0.0008 19. (1.96476) LP ( 2) F 3 s( 4.16%)p23.00( 95.76%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 0.0960 0.0002 0.0000 0.0000 0.9739 0.0022 0.0000 -0.0267 0.0000 -0.0016 0.0024 20. (1.93306) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 -0.0284 0.0000 0.0025 0.0000 0.0000 21. (1.99766) LP ( 1) F 4 s( 84.33%)p 0.19( 15.67%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.0000 0.0000 -0.2617 -0.0001 -0.2969 0.0007 0.0000 0.0000 -0.0052 0.0013 -0.0019 22. (1.96833) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0249 0.0203 0.0000 0.0000 0.0000 23. (1.93350) LP ( 3) F 4 s( 0.32%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.0000 0.0000 -0.6553 -0.0024 0.7524 0.0017 0.0000 0.0000 0.0068 0.0166 0.0284 24. (1.99784) LP ( 1) F 5 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%) 0.0000 0.9011 -0.0031 0.0010 -0.3704 0.0049 0.0000 0.0000 -0.2251 -0.0002 0.0000 -0.0060 0.0000 -0.0026 0.0008 25. (1.96476) LP ( 2) F 5 s( 4.16%)p23.00( 95.76%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 -0.0960 -0.0002 0.0000 0.0000 0.9739 0.0022 0.0000 0.0267 0.0000 -0.0016 0.0024 26. (1.93306) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0284 0.0000 0.0025 0.0000 0.0000 27. (0.02981) RY*( 1) S 1 s( 0.00%)p 1.00( 52.14%)d 0.92( 47.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1823 0.6987 0.0000 0.0000 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 28. (0.01801) RY*( 2) S 1 s( 21.03%)p 0.20( 4.12%)d 3.56( 74.85%) 0.0000 0.0000 0.0359 0.4572 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0712 -0.1901 0.0000 0.0000 0.0000 0.4309 0.7502 29. (0.01747) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01544) RY*( 4) S 1 s( 0.00%)p 1.00( 8.30%)d11.05( 91.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.2811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9576 0.0000 0.0000 0.0000 31. (0.00555) RY*( 5) S 1 s( 0.00%)p 1.00( 91.89%)d 0.09( 8.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0578 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2847 0.0000 0.0000 0.0000 32. (0.00488) RY*( 6) S 1 s( 34.78%)p 1.26( 43.77%)d 0.62( 21.45%) 0.0000 0.0000 0.0518 0.5863 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0769 -0.6571 0.0000 0.0000 0.0000 -0.2462 -0.3922 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.58%)d 0.98( 49.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7094 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.49%)p 1.14( 45.13%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5950 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0812 0.6668 0.0000 0.0000 0.0000 0.2168 -0.3269 35. (0.00001) RY*( 9) S 1 s( 97.89%)p 0.01( 1.26%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.65%) 0.0000 0.0008 0.9660 -0.0668 0.0000 0.0000 0.0036 -0.0516 -0.0001 -0.1525 0.0000 0.0000 0.0617 -0.0151 0.1802 37. (0.00058) RY*( 2) F 2 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9262 0.0000 0.0000 0.0000 0.0000 -0.3365 0.1699 0.0000 0.0000 0.0000 38. (0.00051) RY*( 3) F 2 s( 50.92%)p 0.95( 48.25%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6963 0.0000 0.0000 0.0021 -0.1896 0.0005 0.6683 0.0000 0.0000 -0.0793 -0.0190 -0.0410 39. (0.00021) RY*( 4) F 2 s( 1.74%)p35.53( 61.92%)d20.85( 36.34%) 0.0000 -0.0027 -0.0820 0.1034 0.0000 0.0000 0.0163 -0.7251 0.0047 -0.3051 0.0000 0.0000 0.0867 -0.5927 -0.0673 40. (0.00006) RY*( 5) F 2 s( 5.49%)p 0.98( 5.36%)d16.24( 89.15%) 41. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 42. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%) 43. (0.00001) RY*( 8) F 2 s( 1.36%)p 0.91( 1.24%)d71.77( 97.40%) 44. (0.00002) RY*( 9) F 2 s( 0.84%)p42.51( 35.78%)d75.29( 63.38%) 45. (0.00000) RY*(10) F 2 s( 45.91%)p 0.98( 45.14%)d 0.20( 8.95%) 46. (0.00103) RY*( 1) F 3 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%) 0.0000 -0.0001 0.8539 0.0793 0.0018 -0.3864 0.0000 0.0000 0.0083 0.1365 0.0000 0.2325 0.0000 -0.2014 0.0446 47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.28%)d 0.28( 21.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 -0.3355 0.0000 -0.3235 0.0000 0.0000 48. (0.00021) RY*( 3) F 3 s( 8.54%)p 6.05( 51.70%)d 4.65( 39.75%) 0.0000 -0.0064 -0.0622 0.2855 0.0132 -0.3518 0.0000 0.0000 -0.0114 0.6269 0.0000 -0.4064 0.0000 0.4315 -0.2149 49. (0.00008) RY*( 4) F 3 s( 27.70%)p 1.25( 34.62%)d 1.36( 37.69%) 50. (0.00006) RY*( 5) F 3 s( 13.11%)p 5.31( 69.63%)d 1.32( 17.26%) 51. (0.00003) RY*( 6) F 3 s( 1.83%)p 0.93( 1.71%)d52.58( 96.46%) 52. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 53. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 9.08%)d10.02( 90.92%) 54. (0.00000) RY*( 9) F 3 s( 70.32%)p 0.36( 25.10%)d 0.07( 4.58%) 55. (0.00000) RY*(10) F 3 s( 4.95%)p 0.13( 0.65%)d19.06( 94.40%) 56. (0.00103) RY*( 1) F 4 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.65%) 0.0000 0.0008 0.9660 -0.0668 0.0000 0.0000 -0.0036 0.0516 -0.0001 -0.1525 0.0000 0.0000 -0.0617 -0.0151 0.1802 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9262 0.0000 0.0000 0.0000 0.0000 0.3365 0.1699 0.0000 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.92%)p 0.95( 48.25%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6963 0.0000 0.0000 -0.0021 0.1896 0.0005 0.6683 0.0000 0.0000 0.0793 -0.0190 -0.0410 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.53( 61.92%)d20.85( 36.34%) 0.0000 -0.0027 -0.0820 0.1034 0.0000 0.0000 -0.0163 0.7251 0.0047 -0.3051 0.0000 0.0000 -0.0867 -0.5927 -0.0673 60. (0.00006) RY*( 5) F 4 s( 5.49%)p 0.98( 5.36%)d16.24( 89.15%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%) 63. (0.00001) RY*( 8) F 4 s( 1.36%)p 0.91( 1.24%)d71.77( 97.40%) 64. (0.00002) RY*( 9) F 4 s( 0.84%)p42.51( 35.78%)d75.29( 63.38%) 65. (0.00000) RY*(10) F 4 s( 45.91%)p 0.98( 45.14%)d 0.20( 8.95%) 66. (0.00103) RY*( 1) F 5 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%) 0.0000 -0.0001 0.8539 0.0793 -0.0018 0.3864 0.0000 0.0000 0.0083 0.1365 0.0000 -0.2325 0.0000 -0.2014 0.0446 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.28%)d 0.28( 21.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.3355 0.0000 -0.3235 0.0000 0.0000 68. (0.00021) RY*( 3) F 5 s( 8.54%)p 6.05( 51.70%)d 4.65( 39.75%) 0.0000 -0.0064 -0.0622 0.2855 -0.0132 0.3518 0.0000 0.0000 -0.0114 0.6269 0.0000 0.4064 0.0000 0.4315 -0.2149 69. (0.00008) RY*( 4) F 5 s( 27.70%)p 1.25( 34.62%)d 1.36( 37.69%) 70. (0.00006) RY*( 5) F 5 s( 13.11%)p 5.31( 69.63%)d 1.32( 17.26%) 71. (0.00003) RY*( 6) F 5 s( 1.83%)p 0.93( 1.71%)d52.58( 96.46%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 9.08%)d10.02( 90.92%) 74. (0.00000) RY*( 9) F 5 s( 70.32%)p 0.36( 25.10%)d 0.07( 4.58%) 75. (0.00000) RY*(10) F 5 s( 4.95%)p 0.13( 0.65%)d19.06( 94.40%) 76. (0.15533) BD*( 1) S 1 - F 2 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2920 0.0133 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 0.5469 -0.1032 0.0000 0.0000 0.1166 0.2933 -0.1369 ( 22.17%) -0.4708* F 2 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 -0.3916 -0.0033 0.0002 0.0000 0.0000 0.7074 -0.0018 -0.5868 0.0029 0.0000 0.0000 0.0350 0.0233 -0.0033 77. (0.13313) BD*( 1) S 1 - F 3 ( 84.50%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 -0.1871 0.1885 -0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 0.2670 0.1620 0.0000 0.0313 0.0000 -0.5158 0.2567 ( 15.50%) -0.3937* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 -0.3824 -0.0110 0.0035 0.9232 -0.0022 0.0000 0.0000 -0.0110 -0.0008 0.0000 0.0000 0.0000 -0.0298 0.0177 78. (0.15533) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2920 -0.0133 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 -0.5469 0.1032 0.0000 0.0000 0.1166 -0.2933 0.1369 ( 22.17%) -0.4708* F 4 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 0.3916 0.0033 -0.0002 0.0000 0.0000 0.7074 -0.0018 0.5868 -0.0029 0.0000 0.0000 0.0350 -0.0233 0.0033 79. (0.13313) BD*( 1) S 1 - F 5 ( 84.50%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 0.1871 -0.1885 0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 -0.2670 -0.1620 0.0000 0.0313 0.0000 0.5158 -0.2567 ( 15.50%) -0.3937* F 5 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 0.3824 0.0110 -0.0035 0.9232 -0.0022 0.0000 0.0000 0.0110 0.0008 0.0000 0.0000 0.0000 0.0298 -0.0177 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - F 2 129.0 90.0 125.2 90.0 3.8 -- -- -- 2. BD ( 1) S 1 - F 3 94.3 0.0 56.7 180.0 150.9 89.3 180.0 3.5 3. BD ( 1) S 1 - F 4 129.0 270.0 125.2 270.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 94.3 180.0 56.7 0.0 150.9 89.3 0.0 3.5 16. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 41.1 90.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 5.6 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 270.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 5.6 180.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 129.0 90.0 125.2 90.0 3.8 -- -- -- 77. BD*( 1) S 1 - F 3 94.3 0.0 56.7 180.0 150.9 89.3 180.0 3.5 78. BD*( 1) S 1 - F 4 129.0 270.0 125.2 270.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 94.3 180.0 56.7 0.0 150.9 89.3 0.0 3.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.70 1.41 0.028 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 24.79 1.13 0.152 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 36. RY*( 1) F 2 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 56. RY*( 1) F 4 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.53 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 48.24 0.96 0.194 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.70 1.41 0.028 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.79 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 36. RY*( 1) F 2 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 48.24 0.96 0.194 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.53 0.96 0.045 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.52 24.86 0.105 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.200 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.52 24.86 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 0.91 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 15. LP ( 1) F 2 / 32. RY*( 6) S 1 1.10 1.70 0.039 15. LP ( 1) F 2 / 33. RY*( 7) S 1 0.53 1.86 0.028 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 16. LP ( 2) F 2 / 29. RY*( 3) S 1 2.49 1.12 0.047 16. LP ( 2) F 2 / 30. RY*( 4) S 1 1.01 1.07 0.029 16. LP ( 2) F 2 / 31. RY*( 5) S 1 0.56 0.91 0.020 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 3.82 0.74 0.049 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.84 0.92 0.025 17. LP ( 3) F 2 / 28. RY*( 2) S 1 4.09 1.05 0.059 17. LP ( 3) F 2 / 32. RY*( 6) S 1 0.65 0.99 0.023 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 10.55 0.56 0.070 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.53 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 5.40 1.36 0.079 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.85 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 2.99 0.71 0.042 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.47 1.06 0.055 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 4.24 0.49 0.042 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.49 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.029 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 3.82 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.09 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 10.55 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.53 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.85 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.47 1.06 0.055 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 4.24 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 76. BD*( 1) S 1 - F 2 / 27. RY*( 1) S 1 8.79 0.36 0.166 76. BD*( 1) S 1 - F 2 / 28. RY*( 2) S 1 0.76 0.49 0.059 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 1.25 0.59 0.087 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.79 0.47 0.062 76. BD*( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 23.26 0.19 0.155 76. BD*( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 23.26 0.19 0.155 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.32 0.29 0.135 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.79 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.49 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 23.26 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.26 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.73 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.32 0.29 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.95073 -0.85899 77(g),79(g),34(g) 2. BD ( 1) S 1 - F 3 1.91604 -0.69222 79(g),76(g),78(g),77(g) 34(g),36(v),56(v) 3. BD ( 1) S 1 - F 4 1.95073 -0.85899 77(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91604 -0.69222 77(g),76(g),78(g),79(g) 34(g),36(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79467 6. CR ( 2) S 1 1.99997 -10.53895 7. CR ( 3) S 1 1.99998 -6.17334 8. CR ( 4) S 1 1.99998 -6.17489 9. CR ( 5) S 1 1.99998 -6.16895 10. CR ( 1) F 2 1.99998 -24.58830 77(v),79(v) 11. CR ( 1) F 3 1.99998 -24.53139 79(v) 12. CR ( 1) F 4 1.99998 -24.58830 77(v),79(v) 13. CR ( 1) F 5 1.99998 -24.53139 77(v) 14. LP ( 1) S 1 1.99826 -0.67756 76(g),78(g),46(v),66(v) 15. LP ( 1) F 2 1.99766 -1.18736 77(v),79(v),32(v),33(v) 16. LP ( 2) F 2 1.96833 -0.47380 77(v),79(v),29(v),30(v) 31(v) 17. LP ( 3) F 2 1.93350 -0.47850 78(v),28(v),27(v),32(v) 18. LP ( 1) F 3 1.99784 -1.09728 79(v),31(v),76(v),78(v) 19. LP ( 2) F 3 1.96476 -0.44817 30(v),79(v),76(v),78(v) 20. LP ( 3) F 3 1.93306 -0.41253 76(v),78(v),29(v) 21. LP ( 1) F 4 1.99766 -1.18736 77(v),79(v),32(v),33(v) 22. LP ( 2) F 4 1.96833 -0.47380 77(v),79(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93350 -0.47850 76(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99784 -1.09728 77(v),31(v),76(v),78(v) 25. LP ( 2) F 5 1.96476 -0.44817 30(v),77(v),76(v),78(v) 26. LP ( 3) F 5 1.93306 -0.41253 76(v),78(v),29(v) 27. RY*( 1) S 1 0.02981 0.44288 28. RY*( 2) S 1 0.01801 0.57526 29. RY*( 3) S 1 0.01747 0.64403 30. RY*( 4) S 1 0.01544 0.59774 31. RY*( 5) S 1 0.00555 0.43988 32. RY*( 6) S 1 0.00488 0.50832 33. RY*( 7) S 1 0.00139 0.67430 34. RY*( 8) S 1 0.00025 0.55350 35. RY*( 9) S 1 0.00001 3.75610 36. RY*( 1) F 2 0.00103 1.83175 37. RY*( 2) F 2 0.00058 1.44014 38. RY*( 3) F 2 0.00051 2.03775 39. RY*( 4) F 2 0.00021 1.81662 40. RY*( 5) F 2 0.00006 2.05655 41. RY*( 6) F 2 0.00005 1.78030 42. RY*( 7) F 2 0.00003 1.71659 43. RY*( 8) F 2 0.00001 2.10606 44. RY*( 9) F 2 0.00002 1.64322 45. RY*( 10) F 2 0.00000 2.92662 46. RY*( 1) F 3 0.00103 1.87186 47. RY*( 2) F 3 0.00023 1.45834 48. RY*( 3) F 3 0.00021 1.90640 49. RY*( 4) F 3 0.00008 1.53545 50. RY*( 5) F 3 0.00006 1.72664 51. RY*( 6) F 3 0.00003 1.81386 52. RY*( 7) F 3 0.00002 1.76726 53. RY*( 8) F 3 0.00001 1.80176 54. RY*( 9) F 3 0.00000 3.82678 55. RY*( 10) F 3 0.00000 1.93183 56. RY*( 1) F 4 0.00103 1.83175 57. RY*( 2) F 4 0.00058 1.44014 58. RY*( 3) F 4 0.00051 2.03775 59. RY*( 4) F 4 0.00021 1.81662 60. RY*( 5) F 4 0.00006 2.05655 61. RY*( 6) F 4 0.00005 1.78030 62. RY*( 7) F 4 0.00003 1.71659 63. RY*( 8) F 4 0.00001 2.10606 64. RY*( 9) F 4 0.00002 1.64322 65. RY*( 10) F 4 0.00000 2.92662 66. RY*( 1) F 5 0.00103 1.87186 67. RY*( 2) F 5 0.00023 1.45834 68. RY*( 3) F 5 0.00021 1.90640 69. RY*( 4) F 5 0.00008 1.53545 70. RY*( 5) F 5 0.00006 1.72664 71. RY*( 6) F 5 0.00003 1.81386 72. RY*( 7) F 5 0.00002 1.76726 73. RY*( 8) F 5 0.00001 1.80176 74. RY*( 9) F 5 0.00000 3.82678 75. RY*( 10) F 5 0.00000 1.93183 76. BD*( 1) S 1 - F 2 0.15533 0.08032 78(g),77(g),79(g),27(g) 33(g),34(g),28(g) 77. BD*( 1) S 1 - F 3 0.13313 0.26673 79(g),76(g),78(g),34(g) 32(g) 78. BD*( 1) S 1 - F 4 0.15533 0.08032 76(g),77(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13313 0.26673 77(g),76(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32194 ( 98.6960%) Valence non-Lewis 0.57691 ( 1.1095%) Rydberg non-Lewis 0.10115 ( 0.1945%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-232A-033|FOpt|RB3LYP|6-31G(d,p)|F4S1|YW1481 5|12-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop(full,nbo)||Optimisation of SF4||0,1|S,-0.51245123 56,0.4006301456,0.|F,1.0729763666,0.5666687639,0.|F,-0.4246504794,0.31 28293894,1.6677227584|F,-0.6784898539,-1.1847974566,0.|F,-0.4246504794 ,0.3128293894,-1.6677227584||Version=EM64W-G09RevD.01|State=1-A1|HF=-7 97.4595246|RMSD=1.357e-009|RMSF=5.908e-005|Dipole=-0.2461328,0.2461328 ,0.|Quadrupole=1.4473343,1.4473343,-2.8946686,-0.2706506,0.,0.|PG=C02V [C2(S1),SGV(F2),SGV'(F2)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 22:03:50 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.chk" ------------------- Optimisation of SF4 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-0.5124512356,0.4006301456,0. F,0,1.0729763666,0.5666687639,0. F,0,-0.4246504794,0.3128293894,1.6677227584 F,0,-0.6784898539,-1.1847974566,0. F,0,-0.4246504794,0.3128293894,-1.6677227584 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.6723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.3206 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.9574 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 87.3206 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 87.3206 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 87.3206 calculate D2E/DX2 analytically ! ! A6 L(3,1,5,2,-1) 174.6412 calculate D2E/DX2 analytically ! ! A7 L(3,1,5,2,-2) 173.3789 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 86.6895 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) 102.1122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.512451 0.400630 0.000000 2 9 0 1.072976 0.566669 0.000000 3 9 0 -0.424650 0.312829 1.667723 4 9 0 -0.678490 -1.184797 0.000000 5 9 0 -0.424650 0.312829 -1.667723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 1.594098 0.000000 3 F 1.672339 2.255797 0.000000 4 F 1.594098 2.476947 2.255797 0.000000 5 F 1.672339 2.255797 3.335446 2.255797 0.000000 Stoichiometry F4S Framework group C2V[C2(S),SGV(F2),SGV'(F2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.390402 2 9 0 0.000000 1.238474 -0.613257 3 9 0 1.667723 0.000000 0.266233 4 9 0 0.000000 -1.238474 -0.613257 5 9 0 -1.667723 0.000000 0.266233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3068488 3.9627587 3.0823192 Standard basis: 6-31G(d,p) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 19 symmetry adapted cartesian basis functions of B1 symmetry. There are 19 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 79 basis functions, 164 primitive gaussians, 79 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 292.8976831132 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 79 RedAO= T EigKep= 3.75D-03 NBF= 32 9 19 19 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 32 9 19 19 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yw14815\Desktop\1styearlab\Yanda_SF4_OPTF_POP.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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=6314511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -797.459524641 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 79 NBasis= 79 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 79 NOA= 26 NOB= 26 NVA= 53 NVB= 53 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. 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. Keep R1 ints in memory in symmetry-blocked form, NReq=6278383. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.15D-14 8.33D-09 XBig12= 2.36D+01 3.33D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.15D-14 8.33D-09 XBig12= 4.77D+00 5.45D-01. 12 vectors produced by pass 2 Test12= 1.15D-14 8.33D-09 XBig12= 1.23D-01 1.55D-01. 12 vectors produced by pass 3 Test12= 1.15D-14 8.33D-09 XBig12= 2.09D-03 1.73D-02. 12 vectors produced by pass 4 Test12= 1.15D-14 8.33D-09 XBig12= 1.41D-05 1.20D-03. 12 vectors produced by pass 5 Test12= 1.15D-14 8.33D-09 XBig12= 7.56D-08 7.12D-05. 9 vectors produced by pass 6 Test12= 1.15D-14 8.33D-09 XBig12= 1.57D-10 2.75D-06. 3 vectors produced by pass 7 Test12= 1.15D-14 8.33D-09 XBig12= 3.09D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 9.19D-16 Solved reduced A of dimension 84 with 12 vectors. Isotropic polarizability for W= 0.000000 22.30 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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) Virtual (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.19354 -24.77404 -24.77404 -24.70215 -24.70214 Alpha occ. eigenvalues -- -8.21380 -6.17943 -6.17802 -6.17178 -1.32228 Alpha occ. eigenvalues -- -1.26051 -1.19449 -1.17972 -0.78962 -0.61599 Alpha occ. eigenvalues -- -0.59434 -0.57945 -0.50837 -0.49115 -0.47591 Alpha occ. eigenvalues -- -0.47359 -0.42574 -0.41712 -0.40578 -0.39772 Alpha occ. eigenvalues -- -0.34276 Alpha virt. eigenvalues -- -0.07928 -0.00759 0.05882 0.25350 0.29958 Alpha virt. eigenvalues -- 0.30262 0.30584 0.54175 0.56908 0.57837 Alpha virt. eigenvalues -- 0.80861 0.84325 1.07959 1.09453 1.10552 Alpha virt. eigenvalues -- 1.12454 1.12695 1.17995 1.18729 1.19762 Alpha virt. eigenvalues -- 1.29226 1.30479 1.34395 1.41904 1.44834 Alpha virt. eigenvalues -- 1.45625 1.72999 1.73317 1.73713 1.74129 Alpha virt. eigenvalues -- 1.76632 1.79790 1.80359 1.83028 1.84571 Alpha virt. eigenvalues -- 1.85313 1.96438 1.97155 1.98581 1.99023 Alpha virt. eigenvalues -- 1.99631 2.03715 2.04326 2.14848 2.37974 Alpha virt. eigenvalues -- 2.42534 2.72835 2.80321 3.77398 3.89131 Alpha virt. eigenvalues -- 4.08408 4.37812 4.90072 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -89.19354 -24.77404 -24.77404 -24.70215 -24.70214 1 1 S 1S 0.99613 0.00001 0.00000 0.00000 0.00000 2 2S 0.01486 0.00004 0.00000 0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00014 4 2PY 0.00000 0.00000 -0.00016 0.00000 0.00000 5 2PZ -0.00016 0.00010 0.00000 0.00001 0.00000 6 3S -0.02391 -0.00020 0.00000 -0.00079 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00026 8 3PY 0.00000 0.00000 0.00059 0.00000 0.00000 9 3PZ 0.00014 -0.00035 0.00000 -0.00005 0.00000 10 4S 0.00194 -0.00243 0.00000 -0.00111 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00164 12 4PY 0.00000 0.00000 -0.00055 0.00000 0.00000 13 4PZ 0.00032 0.00119 0.00000 0.00031 0.00000 14 5XX 0.00850 0.00015 0.00000 0.00114 0.00000 15 5YY 0.00854 0.00069 0.00000 0.00025 0.00000 16 5ZZ 0.00854 0.00056 0.00000 0.00026 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 19 5YZ 0.00000 0.00000 -0.00056 0.00000 0.00000 20 2 F 1S -0.00002 0.70207 0.70214 -0.00005 0.00000 21 2S -0.00010 0.01339 0.01382 -0.00012 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 23 2PY 0.00003 -0.00036 -0.00036 0.00001 0.00000 24 2PZ -0.00001 0.00031 0.00030 0.00000 0.00000 25 3S 0.00066 0.01249 0.01081 0.00066 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 27 3PY -0.00025 -0.00008 0.00017 -0.00005 0.00000 28 3PZ 0.00013 -0.00007 -0.00017 0.00000 0.00000 29 4XX -0.00006 -0.00599 -0.00574 -0.00024 0.00000 30 4YY -0.00015 -0.00617 -0.00583 -0.00012 0.00000 31 4ZZ -0.00014 -0.00610 -0.00584 -0.00010 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 34 4YZ 0.00012 0.00011 0.00016 0.00005 0.00000 35 3 F 1S 0.00000 -0.00004 0.00000 0.70217 0.70205 36 2S 0.00004 -0.00024 0.00000 0.01392 0.01324 37 2PX -0.00001 0.00001 0.00000 -0.00038 -0.00031 38 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 39 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 40 3S 0.00016 0.00109 0.00000 0.01060 0.01277 41 3PX -0.00021 -0.00012 0.00000 0.00014 -0.00022 42 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 43 3PZ -0.00003 0.00001 0.00000 -0.00007 0.00005 44 4XX -0.00010 -0.00024 0.00000 -0.00586 -0.00619 45 4YY 0.00004 -0.00025 0.00000 -0.00563 -0.00615 46 4ZZ 0.00004 -0.00020 0.00000 -0.00563 -0.00615 47 4XY 0.00000 0.00000 0.00013 0.00000 0.00000 48 4XZ 0.00002 -0.00008 0.00000 0.00004 -0.00001 49 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 50 4 F 1S -0.00002 0.70207 -0.70214 -0.00005 0.00000 51 2S -0.00010 0.01339 -0.01382 -0.00012 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 53 2PY -0.00003 0.00036 -0.00036 -0.00001 0.00000 54 2PZ -0.00001 0.00031 -0.00030 0.00000 0.00000 55 3S 0.00066 0.01249 -0.01081 0.00066 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 57 3PY 0.00025 0.00008 0.00017 0.00005 0.00000 58 3PZ 0.00013 -0.00007 0.00017 0.00000 0.00000 59 4XX -0.00006 -0.00599 0.00574 -0.00024 0.00000 60 4YY -0.00015 -0.00617 0.00583 -0.00012 0.00000 61 4ZZ -0.00014 -0.00610 0.00584 -0.00010 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 -0.00012 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 64 4YZ -0.00012 -0.00011 0.00016 -0.00005 0.00000 65 5 F 1S 0.00000 -0.00004 0.00000 0.70217 -0.70205 66 2S 0.00004 -0.00024 0.00000 0.01392 -0.01324 67 2PX 0.00001 -0.00001 0.00000 0.00038 -0.00031 68 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 69 2PZ 0.00001 0.00000 0.00000 0.00003 0.00000 70 3S 0.00016 0.00109 0.00000 0.01060 -0.01277 71 3PX 0.00021 0.00012 0.00000 -0.00014 -0.00022 72 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 73 3PZ -0.00003 0.00001 0.00000 -0.00007 -0.00005 74 4XX -0.00010 -0.00024 0.00000 -0.00586 0.00619 75 4YY 0.00004 -0.00025 0.00000 -0.00563 0.00615 76 4ZZ 0.00004 -0.00020 0.00000 -0.00563 0.00615 77 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 78 4XZ -0.00002 0.00008 0.00000 -0.00004 -0.00001 79 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 6 7 8 9 10 (A1)--O (B2)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -8.21380 -6.17943 -6.17802 -6.17178 -1.32228 1 1 S 1S -0.27997 0.00000 0.00000 -0.00566 0.03193 2 2S 1.02288 0.00000 0.00000 0.02155 -0.14260 3 2PX 0.00000 0.00000 0.99099 0.00000 0.00000 4 2PY 0.00000 0.99102 0.00000 0.00000 0.00000 5 2PZ -0.01923 0.00000 0.00000 0.99130 0.04739 6 3S 0.06801 0.00000 0.00000 -0.00065 0.28282 7 3PX 0.00000 0.00000 0.03124 0.00000 0.00000 8 3PY 0.00000 0.03127 0.00000 0.00000 0.00000 9 3PZ -0.00358 0.00000 0.00000 0.02912 -0.09516 10 4S -0.00893 0.00000 0.00000 -0.00744 0.00577 11 4PX 0.00000 0.00000 -0.00425 0.00000 0.00000 12 4PY 0.00000 -0.00592 0.00000 0.00000 0.00000 13 4PZ -0.00067 0.00000 0.00000 -0.00333 0.01373 14 5XX -0.01323 0.00000 0.00000 0.00213 -0.01005 15 5YY -0.01373 0.00000 0.00000 0.00025 0.00606 16 5ZZ -0.01461 0.00000 0.00000 -0.00214 -0.00375 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00218 0.00000 0.00000 19 5YZ 0.00000 -0.00439 0.00000 0.00000 0.00000 20 2 F 1S 0.00008 -0.00005 0.00000 -0.00033 -0.13328 21 2S 0.00089 0.00089 0.00000 -0.00260 0.29652 22 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 23 2PY -0.00023 -0.00024 0.00000 0.00041 -0.05709 24 2PZ 0.00015 0.00023 0.00000 -0.00010 0.04186 25 3S -0.00335 -0.00293 0.00000 0.00916 0.27548 26 3PX 0.00000 0.00000 -0.00067 0.00000 0.00000 27 3PY 0.00228 0.00287 0.00000 -0.00339 -0.03390 28 3PZ -0.00159 -0.00272 0.00000 0.00153 0.02404 29 4XX 0.00069 0.00056 0.00000 -0.00181 0.00299 30 4YY 0.00001 -0.00009 0.00000 -0.00052 0.01639 31 4ZZ 0.00036 -0.00052 0.00000 -0.00215 0.01150 32 4XY 0.00000 0.00000 0.00076 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00060 0.00000 0.00000 34 4YZ 0.00045 0.00107 0.00000 -0.00022 -0.01108 35 3 F 1S -0.00001 0.00000 0.00010 -0.00013 -0.05377 36 2S 0.00031 0.00000 0.00139 -0.00074 0.11916 37 2PX -0.00016 0.00000 -0.00036 -0.00001 -0.03415 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00001 0.00000 0.00003 0.00007 -0.00301 40 3S -0.00104 0.00000 -0.00454 0.00308 0.10682 41 3PX 0.00216 0.00000 0.00401 -0.00047 -0.01765 42 3PY 0.00000 -0.00023 0.00000 0.00000 0.00000 43 3PZ -0.00004 0.00000 -0.00030 -0.00050 -0.00199 44 4XX -0.00086 0.00000 -0.00065 -0.00057 0.00983 45 4YY 0.00026 0.00000 0.00100 -0.00048 0.00270 46 4ZZ 0.00024 0.00000 0.00098 -0.00049 0.00249 47 4XY 0.00000 0.00073 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00004 0.00074 -0.00034 49 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 50 4 F 1S 0.00008 0.00005 0.00000 -0.00033 -0.13328 51 2S 0.00089 -0.00089 0.00000 -0.00260 0.29652 52 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 53 2PY 0.00023 -0.00024 0.00000 -0.00041 0.05709 54 2PZ 0.00015 -0.00023 0.00000 -0.00010 0.04186 55 3S -0.00335 0.00293 0.00000 0.00916 0.27548 56 3PX 0.00000 0.00000 -0.00067 0.00000 0.00000 57 3PY -0.00228 0.00287 0.00000 0.00339 0.03390 58 3PZ -0.00159 0.00272 0.00000 0.00153 0.02404 59 4XX 0.00069 -0.00056 0.00000 -0.00181 0.00299 60 4YY 0.00001 0.00009 0.00000 -0.00052 0.01639 61 4ZZ 0.00036 0.00052 0.00000 -0.00215 0.01150 62 4XY 0.00000 0.00000 -0.00076 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00060 0.00000 0.00000 64 4YZ -0.00045 0.00107 0.00000 0.00022 0.01108 65 5 F 1S -0.00001 0.00000 -0.00010 -0.00013 -0.05377 66 2S 0.00031 0.00000 -0.00139 -0.00074 0.11916 67 2PX 0.00016 0.00000 -0.00036 0.00001 0.03415 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00001 0.00000 -0.00003 0.00007 -0.00301 70 3S -0.00104 0.00000 0.00454 0.00308 0.10682 71 3PX -0.00216 0.00000 0.00401 0.00047 0.01765 72 3PY 0.00000 -0.00023 0.00000 0.00000 0.00000 73 3PZ -0.00004 0.00000 0.00030 -0.00050 -0.00199 74 4XX -0.00086 0.00000 0.00065 -0.00057 0.00983 75 4YY 0.00026 0.00000 -0.00100 -0.00048 0.00270 76 4ZZ 0.00024 0.00000 -0.00098 -0.00049 0.00249 77 4XY 0.00000 -0.00073 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00004 -0.00074 0.00034 79 4YZ 0.00000 -0.00013 0.00000 0.00000 0.00000 11 12 13 14 15 (B2)--O (B1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -1.26051 -1.19449 -1.17972 -0.78962 -0.61599 1 1 S 1S 0.00000 0.00000 0.01072 0.06579 0.00000 2 2S 0.00000 0.00000 -0.04779 -0.28575 0.00000 3 2PX 0.00000 -0.07050 0.00000 0.00000 0.00000 4 2PY -0.06539 0.00000 0.00000 0.00000 -0.16407 5 2PZ 0.00000 0.00000 -0.01818 0.01743 0.00000 6 3S 0.00000 0.00000 0.09725 0.71039 0.00000 7 3PX 0.00000 0.14545 0.00000 0.00000 0.00000 8 3PY 0.13168 0.00000 0.00000 0.00000 0.42429 9 3PZ 0.00000 0.00000 0.03457 -0.04956 0.00000 10 4S 0.00000 0.00000 0.01639 0.07636 0.00000 11 4PX 0.00000 -0.00122 0.00000 0.00000 0.00000 12 4PY -0.00612 0.00000 0.00000 0.00000 0.03808 13 4PZ 0.00000 0.00000 -0.00112 0.04098 0.00000 14 5XX 0.00000 0.00000 0.05104 -0.01874 0.00000 15 5YY 0.00000 0.00000 -0.02766 -0.00533 0.00000 16 5ZZ 0.00000 0.00000 -0.02281 -0.01019 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01108 0.00000 0.00000 0.00000 19 5YZ -0.04813 0.00000 0.00000 0.00000 -0.06693 20 2 F 1S -0.16118 0.00000 0.07531 0.06739 0.04904 21 2S 0.36500 0.00000 -0.16864 -0.15625 -0.09632 22 2PX 0.00000 0.01551 0.00000 0.00000 0.00000 23 2PY -0.04621 0.00000 0.01083 -0.14541 -0.22786 24 2PZ 0.04198 0.00000 -0.00689 0.11617 0.29161 25 3S 0.33620 0.00000 -0.17231 -0.18917 -0.19127 26 3PX 0.00000 0.00810 0.00000 0.00000 0.00000 27 3PY -0.02680 0.00000 0.01121 -0.08287 -0.12929 28 3PZ 0.02386 0.00000 -0.00772 0.06187 0.17324 29 4XX 0.00591 0.00000 0.00021 -0.00596 0.00282 30 4YY 0.01675 0.00000 -0.00641 0.00518 0.00956 31 4ZZ 0.01314 0.00000 -0.00449 0.00120 0.01492 32 4XY 0.00000 -0.00077 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00045 0.00000 0.00000 0.00000 34 4YZ -0.00952 0.00000 0.00357 -0.00873 -0.01296 35 3 F 1S 0.00000 -0.15991 -0.14733 0.06029 0.00000 36 2S 0.00000 0.35362 0.32665 -0.12974 0.00000 37 2PX 0.00000 -0.05322 -0.04439 -0.11846 0.00000 38 2PY 0.00860 0.00000 0.00000 0.00000 0.08507 39 2PZ 0.00000 0.00255 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0.00000 -0.00020 70 3S 0.00003 -0.00034 -0.00003 0.00012 0.00090 71 3PX -0.00018 -0.00080 -0.00063 -0.00005 0.00036 72 3PY -0.00020 -0.00030 -0.00009 -0.00033 -0.00235 73 3PZ -0.00010 -0.00009 -0.00025 -0.00002 -0.00202 74 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00010 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 77 4XY 0.00000 0.00001 0.00000 0.00000 -0.00008 78 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 56 57 58 59 60 56 3PX 0.41879 57 3PY 0.00000 0.31653 58 3PZ 0.00000 0.00000 0.35901 59 4XX 0.00000 0.00000 0.00000 0.00061 60 4YY 0.00000 0.00000 0.00000 0.00012 0.00380 61 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00004 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 5 F 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00027 -0.00009 -0.00003 0.00000 0.00000 67 2PX -0.00060 -0.00060 -0.00009 0.00000 0.00000 68 2PY -0.00024 -0.00014 -0.00035 0.00001 0.00000 69 2PZ 0.00002 -0.00031 -0.00003 0.00001 0.00000 70 3S -0.00303 -0.00018 0.00148 0.00003 -0.00003 71 3PX -0.00422 -0.00388 0.00009 0.00002 -0.00016 72 3PY -0.00053 -0.00052 -0.00250 0.00020 -0.00005 73 3PZ 0.00078 -0.00212 0.00001 0.00017 -0.00004 74 4XX -0.00025 -0.00014 -0.00016 0.00000 0.00000 75 4YY 0.00013 -0.00003 -0.00005 0.00000 0.00000 76 4ZZ 0.00004 0.00002 -0.00005 0.00000 0.00000 77 4XY 0.00018 0.00000 -0.00005 0.00000 0.00000 78 4XZ 0.00012 -0.00002 0.00000 0.00000 0.00000 79 4YZ 0.00008 0.00001 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00265 62 4XY 0.00000 0.00122 63 4XZ 0.00000 0.00000 0.00080 64 4YZ 0.00000 0.00000 0.00000 0.00144 65 5 F 1S 0.00000 0.00000 0.00000 0.00000 2.08619 66 2S 0.00000 0.00000 0.00000 0.00000 -0.05212 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00005 -0.00004 0.00001 -0.04002 71 3PX -0.00013 0.00002 0.00000 -0.00001 0.00000 72 3PY -0.00007 0.00005 0.00012 -0.00003 0.00000 73 3PZ 0.00001 0.00016 0.00000 -0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00060 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00044 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00043 77 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.55556 67 2PX 0.00000 0.68554 68 2PY 0.00000 0.00000 0.83969 69 2PZ 0.00000 0.00000 0.00000 0.86045 70 3S 0.44155 0.00000 0.00000 0.00000 0.65789 71 3PX 0.00000 0.23527 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.29969 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.30843 0.00000 74 4XX 0.00913 0.00000 0.00000 0.00000 0.00991 75 4YY 0.00265 0.00000 0.00000 0.00000 0.00145 76 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00037 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.32812 72 3PY 0.00000 0.42966 73 3PZ 0.00000 0.00000 0.44394 74 4XX 0.00000 0.00000 0.00000 0.00421 75 4YY 0.00000 0.00000 0.00000 0.00017 0.00064 76 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00022 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 76 4ZZ 0.00081 77 4XY 0.00000 0.00148 78 4XZ 0.00000 0.00000 0.00144 79 4YZ 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 S 1S 1.99868 2 2S 1.98996 3 2PX 1.98696 4 2PY 1.98647 5 2PZ 1.98948 6 3S 1.57142 7 3PX 0.68695 8 3PY 0.59566 9 3PZ 0.91853 10 4S 0.32101 11 4PX 0.04325 12 4PY 0.11844 13 4PZ 0.17779 14 5XX 0.06611 15 5YY 0.03708 16 5ZZ 0.01981 17 5XY 0.05330 18 5XZ 0.04670 19 5YZ 0.07305 20 2 F 1S 1.99317 21 2S 0.96864 22 2PX 1.20504 23 2PY 1.01366 24 2PZ 1.06548 25 3S 0.94164 26 3PX 0.73772 27 3PY 0.62015 28 3PZ 0.65993 29 4XX 0.00901 30 4YY 0.03049 31 4ZZ 0.02267 32 4XY 0.00280 33 4XZ 0.00181 34 4YZ 0.00613 35 3 F 1S 1.99317 36 2S 0.95332 37 2PX 0.96311 38 2PY 1.14844 39 2PZ 1.17397 40 3S 0.96962 41 3PX 0.60249 42 3PY 0.75539 43 3PZ 0.76318 44 4XX 0.03724 45 4YY 0.00756 46 4ZZ 0.00698 47 4XY 0.00320 48 4XZ 0.00337 49 4YZ 0.00029 50 4 F 1S 1.99317 51 2S 0.96864 52 2PX 1.20504 53 2PY 1.01366 54 2PZ 1.06548 55 3S 0.94164 56 3PX 0.73772 57 3PY 0.62015 58 3PZ 0.65993 59 4XX 0.00901 60 4YY 0.03049 61 4ZZ 0.02267 62 4XY 0.00280 63 4XZ 0.00181 64 4YZ 0.00613 65 5 F 1S 1.99317 66 2S 0.95332 67 2PX 0.96311 68 2PY 1.14844 69 2PZ 1.17397 70 3S 0.96962 71 3PX 0.60249 72 3PY 0.75539 73 3PZ 0.76318 74 4XX 0.03724 75 4YY 0.00756 76 4ZZ 0.00698 77 4XY 0.00320 78 4XZ 0.00337 79 4YZ 0.00029 Condensed to atoms (all electrons): 1 2 3 4 5 1 S 14.120705 0.182389 0.097587 0.182389 0.097587 2 F 0.182389 9.155925 -0.024340 -0.011301 -0.024340 3 F 0.097587 -0.024340 9.331281 -0.024340 0.001152 4 F 0.182389 -0.011301 -0.024340 9.155925 -0.024340 5 F 0.097587 -0.024340 0.001152 -0.024340 9.331281 Mulliken charges: 1 1 S 1.319344 2 F -0.278333 3 F -0.381339 4 F -0.278333 5 F -0.381339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.319344 2 F -0.278333 3 F -0.381339 4 F -0.278333 5 F -0.381339 APT charges: 1 1 S 2.216334 2 F -0.478268 3 F -0.629899 4 F -0.478268 5 F -0.629899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 2.216334 2 F -0.478268 3 F -0.629899 4 F -0.478268 5 F -0.629899 Electronic spatial extent (au): = 386.9966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8847 Tot= 0.8847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2574 YY= -30.7813 ZZ= -30.0533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8934 YY= 1.5827 ZZ= 2.3107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.2148 XYY= 0.0000 XXY= 0.0000 XXZ= -3.0147 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0899 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.5158 YYYY= -106.3216 ZZZZ= -57.3173 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.0227 XXZZ= -40.3615 YYZZ= -26.2526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.928976831132D+02 E-N=-2.482319878869D+03 KE= 7.933132317475D+02 Symmetry A1 KE= 5.090216135102D+02 Symmetry A2 KE= 1.280168354946D+01 Symmetry B1 KE= 1.355089803437D+02 Symmetry B2 KE= 1.359809543441D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -89.193541 120.983399 2 (A1)--O -24.774036 37.079447 3 (B2)--O -24.774036 37.082607 4 (A1)--O -24.702145 37.083738 5 (B1)--O -24.702144 37.079121 6 (A1)--O -8.213805 18.536902 7 (B2)--O -6.179432 17.518728 8 (B1)--O -6.178024 17.518012 9 (A1)--O -6.171776 17.533419 10 (A1)--O -1.322284 3.340830 11 (B2)--O -1.260507 3.824734 12 (B1)--O -1.194490 3.712328 13 (A1)--O -1.179720 3.941403 14 (A1)--O -0.789619 3.586202 15 (B2)--O -0.615994 3.064767 16 (B1)--O -0.594339 2.951291 17 (A1)--O -0.579451 2.649063 18 (A2)--O -0.508367 2.925023 19 (A1)--O -0.491152 3.199907 20 (B1)--O -0.475915 3.098169 21 (B2)--O -0.473594 3.271656 22 (A1)--O -0.425740 3.181897 23 (B2)--O -0.417125 3.227985 24 (B1)--O -0.405782 3.395569 25 (A2)--O -0.397722 3.475819 26 (A1)--O -0.342757 3.394599 27 (B2)--V -0.079276 3.048649 28 (A1)--V -0.007586 4.485332 29 (B1)--V 0.058823 4.004778 30 (A1)--V 0.253501 1.927146 31 (B2)--V 0.299583 2.387634 32 (B1)--V 0.302620 2.032316 33 (A1)--V 0.305842 1.755316 34 (A2)--V 0.541752 2.837595 35 (B1)--V 0.569084 2.841387 36 (A1)--V 0.578367 2.825717 37 (B2)--V 0.808607 3.024865 38 (A1)--V 0.843248 3.161867 39 (A1)--V 1.079591 3.653287 40 (A2)--V 1.094529 4.162326 41 (B2)--V 1.105516 3.902136 42 (B1)--V 1.124536 4.177939 43 (A1)--V 1.126953 4.034881 44 (A1)--V 1.179948 4.309568 45 (B2)--V 1.187293 4.256926 46 (B1)--V 1.197619 3.960705 47 (A1)--V 1.292265 4.385001 48 (B2)--V 1.304786 4.261929 49 (A2)--V 1.343949 4.424855 50 (B1)--V 1.419042 4.234740 51 (B2)--V 1.448340 3.488959 52 (A1)--V 1.456253 3.181173 53 (A1)--V 1.729985 2.899746 54 (A2)--V 1.733173 2.782880 55 (B1)--V 1.737131 2.771172 56 (B2)--V 1.741295 2.925845 57 (B1)--V 1.766321 3.259339 58 (A2)--V 1.797904 2.848123 59 (B2)--V 1.803592 3.097153 60 (A1)--V 1.830277 2.846775 61 (B2)--V 1.845706 2.907449 62 (B1)--V 1.853133 2.877680 63 (A1)--V 1.964379 3.497018 64 (A1)--V 1.971550 3.374947 65 (B1)--V 1.985812 3.470460 66 (A2)--V 1.990226 3.213169 67 (B2)--V 1.996313 3.403506 68 (A2)--V 2.037153 3.471230 69 (B1)--V 2.043264 3.714230 70 (A1)--V 2.148483 3.723211 71 (B1)--V 2.379744 5.441236 72 (A1)--V 2.425344 6.441732 73 (B2)--V 2.728354 5.659108 74 (A1)--V 2.803211 5.538682 75 (A1)--V 3.773978 10.835107 76 (B2)--V 3.891315 11.144224 77 (A1)--V 4.084082 12.006443 78 (B1)--V 4.378123 12.542360 79 (A1)--V 4.900718 13.974540 Total kinetic energy from orbitals= 7.933132317475D+02 Exact polarizability: 27.639 0.000 22.018 0.000 0.000 17.248 Approx polarizability: 45.949 0.000 36.422 0.000 0.000 24.811 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Optimisation of SF4 Storage needed: 19159 in NPA, 25245 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -86.79467 2 S 1 S Cor( 2S) 1.99997 -10.53898 3 S 1 S Val( 3S) 1.69022 -0.73052 4 S 1 S Ryd( 4S) 0.02234 0.44092 5 S 1 S Ryd( 5S) 0.00002 3.87398 6 S 1 px Cor( 2p) 1.99998 -6.17334 7 S 1 px Val( 3p) 0.60158 -0.20064 8 S 1 px Ryd( 4p) 0.00776 0.38934 9 S 1 py Cor( 2p) 1.99998 -6.17489 10 S 1 py Val( 3p) 0.54298 -0.24859 11 S 1 py Ryd( 4p) 0.01208 0.32360 12 S 1 pz Cor( 2p) 1.99998 -6.16895 13 S 1 pz Val( 3p) 1.03519 -0.28520 14 S 1 pz Ryd( 4p) 0.00795 0.33412 15 S 1 dxy Ryd( 3d) 0.01747 0.64403 16 S 1 dxz Ryd( 3d) 0.01581 0.65321 17 S 1 dyz Ryd( 3d) 0.01514 0.85423 18 S 1 dx2y2 Ryd( 3d) 0.02991 0.83664 19 S 1 dz2 Ryd( 3d) 0.01812 0.68789 20 F 2 S Cor( 1S) 1.99998 -24.58817 21 F 2 S Val( 2S) 1.92895 -1.34443 22 F 2 S Ryd( 3S) 0.00111 1.79665 23 F 2 S Ryd( 4S) 0.00026 3.08474 24 F 2 px Val( 2p) 1.96630 -0.47224 25 F 2 px Ryd( 3p) 0.00050 1.28113 26 F 2 py Val( 2p) 1.74431 -0.48979 27 F 2 py Ryd( 3p) 0.00015 2.01446 28 F 2 pz Val( 2p) 1.80543 -0.48493 29 F 2 pz Ryd( 3p) 0.00028 1.49714 30 F 2 dxy Ryd( 3d) 0.00132 1.83984 31 F 2 dxz Ryd( 3d) 0.00087 1.81450 32 F 2 dyz Ryd( 3d) 0.00208 2.19467 33 F 2 dx2y2 Ryd( 3d) 0.00146 1.97108 34 F 2 dz2 Ryd( 3d) 0.00168 1.85543 35 F 3 S Cor( 1S) 1.99998 -24.53125 36 F 3 S Val( 2S) 1.94388 -1.27392 37 F 3 S Ryd( 3S) 0.00100 1.80879 38 F 3 S Ryd( 4S) 0.00005 3.88541 39 F 3 px Val( 2p) 1.68983 -0.43236 40 F 3 px Ryd( 3p) 0.00027 1.64633 41 F 3 py Val( 2p) 1.93150 -0.41138 42 F 3 py Ryd( 3p) 0.00018 1.26878 43 F 3 pz Val( 2p) 1.96489 -0.41228 44 F 3 pz Ryd( 3p) 0.00015 1.28430 45 F 3 dxy Ryd( 3d) 0.00160 1.89591 46 F 3 dxz Ryd( 3d) 0.00157 1.89447 47 F 3 dyz Ryd( 3d) 0.00005 1.86153 48 F 3 dx2y2 Ryd( 3d) 0.00158 2.14984 49 F 3 dz2 Ryd( 3d) 0.00056 1.94080 50 F 4 S Cor( 1S) 1.99998 -24.58817 51 F 4 S Val( 2S) 1.92895 -1.34443 52 F 4 S Ryd( 3S) 0.00111 1.79665 53 F 4 S Ryd( 4S) 0.00026 3.08474 54 F 4 px Val( 2p) 1.96630 -0.47224 55 F 4 px Ryd( 3p) 0.00050 1.28113 56 F 4 py Val( 2p) 1.74431 -0.48979 57 F 4 py Ryd( 3p) 0.00015 2.01446 58 F 4 pz Val( 2p) 1.80543 -0.48493 59 F 4 pz Ryd( 3p) 0.00028 1.49714 60 F 4 dxy Ryd( 3d) 0.00132 1.83984 61 F 4 dxz Ryd( 3d) 0.00087 1.81450 62 F 4 dyz Ryd( 3d) 0.00208 2.19467 63 F 4 dx2y2 Ryd( 3d) 0.00146 1.97108 64 F 4 dz2 Ryd( 3d) 0.00168 1.85543 65 F 5 S Cor( 1S) 1.99998 -24.53125 66 F 5 S Val( 2S) 1.94388 -1.27392 67 F 5 S Ryd( 3S) 0.00100 1.80879 68 F 5 S Ryd( 4S) 0.00005 3.88541 69 F 5 px Val( 2p) 1.68983 -0.43236 70 F 5 px Ryd( 3p) 0.00027 1.64633 71 F 5 py Val( 2p) 1.93150 -0.41138 72 F 5 py Ryd( 3p) 0.00018 1.26878 73 F 5 pz Val( 2p) 1.96489 -0.41228 74 F 5 pz Ryd( 3p) 0.00015 1.28430 75 F 5 dxy Ryd( 3d) 0.00160 1.89591 76 F 5 dxz Ryd( 3d) 0.00157 1.89447 77 F 5 dyz Ryd( 3d) 0.00005 1.86153 78 F 5 dx2y2 Ryd( 3d) 0.00158 2.14984 79 F 5 dz2 Ryd( 3d) 0.00056 1.94080 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 1.98353 9.99991 3.86997 0.14660 14.01647 F 2 -0.45469 1.99998 7.44499 0.00972 9.45469 F 3 -0.53708 1.99998 7.53009 0.00700 9.53708 F 4 -0.45469 1.99998 7.44499 0.00972 9.45469 F 5 -0.53708 1.99998 7.53009 0.00700 9.53708 ======================================================================= * Total * 0.00000 17.99983 33.82012 0.18005 52.00000 Natural Population -------------------------------------------------------- Core 17.99983 ( 99.9991% of 18) Valence 33.82012 ( 99.4710% of 34) Natural Minimal Basis 51.81995 ( 99.6538% of 52) Natural Rydberg Basis 0.18005 ( 0.3462% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.69)3p( 2.18)4S( 0.02)3d( 0.10)4p( 0.03) F 2 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 3 [core]2S( 1.94)2p( 5.59)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.52)3d( 0.01) F 5 [core]2S( 1.94)2p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 51.32194 0.67806 9 4 0 13 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99983 ( 99.999% of 18) Valence Lewis 33.32211 ( 98.006% of 34) ================== ============================ Total Lewis 51.32194 ( 98.696% of 52) ----------------------------------------------------- Valence non-Lewis 0.57691 ( 1.109% of 52) Rydberg non-Lewis 0.10115 ( 0.195% of 52) ================== ============================ Total non-Lewis 0.67806 ( 1.304% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95073) BD ( 1) S 1 - F 2 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2920 0.0133 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 0.5469 -0.1032 0.0000 0.0000 0.1166 0.2933 -0.1369 ( 77.83%) 0.8822* F 2 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 -0.3916 -0.0033 0.0002 0.0000 0.0000 0.7074 -0.0018 -0.5868 0.0029 0.0000 0.0000 0.0350 0.0233 -0.0033 2. (1.91604) BD ( 1) S 1 - F 3 ( 15.50%) 0.3937* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 -0.1871 0.1885 -0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 0.2670 0.1620 0.0000 0.0313 0.0000 -0.5158 0.2567 ( 84.50%) 0.9193* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 -0.3824 -0.0110 0.0035 0.9232 -0.0022 0.0000 0.0000 -0.0110 -0.0008 0.0000 0.0000 0.0000 -0.0298 0.0177 3. (1.95073) BD ( 1) S 1 - F 4 ( 22.17%) 0.4708* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2920 -0.0133 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 -0.5469 0.1032 0.0000 0.0000 0.1166 -0.2933 0.1369 ( 77.83%) 0.8822* F 4 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 0.3916 0.0033 -0.0002 0.0000 0.0000 0.7074 -0.0018 0.5868 -0.0029 0.0000 0.0000 0.0350 -0.0233 0.0033 4. (1.91604) BD ( 1) S 1 - F 5 ( 15.50%) 0.3937* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 0.1871 -0.1885 0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 -0.2670 -0.1620 0.0000 0.0313 0.0000 0.5158 -0.2567 ( 84.50%) 0.9193* F 5 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 0.3824 0.0110 -0.0035 0.9232 -0.0022 0.0000 0.0000 0.0110 0.0008 0.0000 0.0000 0.0000 0.0298 -0.0177 5. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99997) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99826) LP ( 1) S 1 s( 75.62%)p 0.32( 24.26%)d 0.00( 0.12%) 0.0000 0.0000 0.8691 0.0279 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4911 0.0383 0.0000 0.0000 0.0000 -0.0311 0.0155 15. (1.99766) LP ( 1) F 2 s( 84.33%)p 0.19( 15.67%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.0000 0.0000 0.2617 0.0001 -0.2969 0.0007 0.0000 0.0000 0.0052 0.0013 -0.0019 16. (1.96833) LP ( 2) F 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0203 0.0000 0.0000 0.0000 17. (1.93350) LP ( 3) F 2 s( 0.32%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.0000 0.0000 0.6553 0.0024 0.7524 0.0017 0.0000 0.0000 -0.0068 0.0166 0.0284 18. (1.99784) LP ( 1) F 3 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%) 0.0000 0.9011 -0.0031 0.0010 0.3704 -0.0049 0.0000 0.0000 -0.2251 -0.0002 0.0000 0.0060 0.0000 -0.0026 0.0008 19. (1.96476) LP ( 2) F 3 s( 4.16%)p23.00( 95.76%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 0.0960 0.0002 0.0000 0.0000 0.9739 0.0022 0.0000 -0.0267 0.0000 -0.0016 0.0024 20. (1.93306) LP ( 3) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 -0.0284 0.0000 0.0025 0.0000 0.0000 21. (1.99766) LP ( 1) F 4 s( 84.33%)p 0.19( 15.67%)d 0.00( 0.00%) 0.0000 0.9183 -0.0016 -0.0004 0.0000 0.0000 -0.2617 -0.0001 -0.2969 0.0007 0.0000 0.0000 -0.0052 0.0013 -0.0019 22. (1.96833) LP ( 2) F 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0249 0.0203 0.0000 0.0000 0.0000 23. (1.93350) LP ( 3) F 4 s( 0.32%)p99.99( 99.56%)d 0.35( 0.11%) -0.0001 0.0566 -0.0067 -0.0006 0.0000 0.0000 -0.6553 -0.0024 0.7524 0.0017 0.0000 0.0000 0.0068 0.0166 0.0284 24. (1.99784) LP ( 1) F 5 s( 81.20%)p 0.23( 18.79%)d 0.00( 0.00%) 0.0000 0.9011 -0.0031 0.0010 -0.3704 0.0049 0.0000 0.0000 -0.2251 -0.0002 0.0000 -0.0060 0.0000 -0.0026 0.0008 25. (1.96476) LP ( 2) F 5 s( 4.16%)p23.00( 95.76%)d 0.02( 0.07%) -0.0001 0.2040 -0.0032 0.0002 -0.0960 -0.0002 0.0000 0.0000 0.9739 0.0022 0.0000 0.0267 0.0000 -0.0016 0.0024 26. (1.93306) LP ( 3) F 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0006 0.0000 0.0000 0.0284 0.0000 0.0025 0.0000 0.0000 27. (0.02981) RY*( 1) S 1 s( 0.00%)p 1.00( 52.14%)d 0.92( 47.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1823 0.6987 0.0000 0.0000 0.0000 0.0000 0.0000 0.6918 0.0000 0.0000 28. (0.01801) RY*( 2) S 1 s( 21.03%)p 0.20( 4.12%)d 3.56( 74.85%) 0.0000 0.0000 0.0359 0.4572 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0712 -0.1901 0.0000 0.0000 0.0000 0.4309 0.7502 29. (0.01747) RY*( 3) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.01544) RY*( 4) S 1 s( 0.00%)p 1.00( 8.30%)d11.05( 91.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.2811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9576 0.0000 0.0000 0.0000 31. (0.00555) RY*( 5) S 1 s( 0.00%)p 1.00( 91.89%)d 0.09( 8.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0578 0.9569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2847 0.0000 0.0000 0.0000 32. (0.00488) RY*( 6) S 1 s( 34.78%)p 1.26( 43.77%)d 0.62( 21.45%) 0.0000 0.0000 0.0518 0.5863 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0769 -0.6571 0.0000 0.0000 0.0000 -0.2462 -0.3922 33. (0.00139) RY*( 7) S 1 s( 0.00%)p 1.00( 50.58%)d 0.98( 49.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.7094 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7030 0.0000 0.0000 34. (0.00025) RY*( 8) S 1 s( 39.49%)p 1.14( 45.13%)d 0.39( 15.39%) 0.0000 0.0000 0.0110 0.5950 0.2018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0812 0.6668 0.0000 0.0000 0.0000 0.2168 -0.3269 35. (0.00001) RY*( 9) S 1 s( 97.89%)p 0.01( 1.26%)d 0.01( 0.85%) 36. (0.00103) RY*( 1) F 2 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.65%) 0.0000 0.0008 0.9660 -0.0668 0.0000 0.0000 0.0036 -0.0516 -0.0001 -0.1525 0.0000 0.0000 0.0617 -0.0151 0.1802 37. (0.00058) RY*( 2) F 2 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9262 0.0000 0.0000 0.0000 0.0000 -0.3365 0.1699 0.0000 0.0000 0.0000 38. (0.00051) RY*( 3) F 2 s( 50.92%)p 0.95( 48.25%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6963 0.0000 0.0000 0.0021 -0.1896 0.0005 0.6683 0.0000 0.0000 -0.0793 -0.0190 -0.0410 39. (0.00021) RY*( 4) F 2 s( 1.74%)p35.53( 61.92%)d20.85( 36.34%) 0.0000 -0.0027 -0.0820 0.1034 0.0000 0.0000 0.0163 -0.7251 0.0047 -0.3051 0.0000 0.0000 0.0867 -0.5927 -0.0673 40. (0.00006) RY*( 5) F 2 s( 5.49%)p 0.98( 5.36%)d16.24( 89.15%) 41. (0.00005) RY*( 6) F 2 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 42. (0.00003) RY*( 7) F 2 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%) 43. (0.00001) RY*( 8) F 2 s( 1.36%)p 0.91( 1.24%)d71.77( 97.40%) 44. (0.00002) RY*( 9) F 2 s( 0.84%)p42.51( 35.78%)d75.29( 63.38%) 45. (0.00000) RY*(10) F 2 s( 45.91%)p 0.98( 45.14%)d 0.20( 8.95%) 46. (0.00103) RY*( 1) F 3 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%) 0.0000 -0.0001 0.8539 0.0793 0.0018 -0.3864 0.0000 0.0000 0.0083 0.1365 0.0000 0.2325 0.0000 -0.2014 0.0446 47. (0.00023) RY*( 2) F 3 s( 0.00%)p 1.00( 78.28%)d 0.28( 21.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 -0.3355 0.0000 -0.3235 0.0000 0.0000 48. (0.00021) RY*( 3) F 3 s( 8.54%)p 6.05( 51.70%)d 4.65( 39.75%) 0.0000 -0.0064 -0.0622 0.2855 0.0132 -0.3518 0.0000 0.0000 -0.0114 0.6269 0.0000 -0.4064 0.0000 0.4315 -0.2149 49. (0.00008) RY*( 4) F 3 s( 27.70%)p 1.25( 34.62%)d 1.36( 37.69%) 50. (0.00006) RY*( 5) F 3 s( 13.11%)p 5.31( 69.63%)d 1.32( 17.26%) 51. (0.00003) RY*( 6) F 3 s( 1.83%)p 0.93( 1.71%)d52.58( 96.46%) 52. (0.00002) RY*( 7) F 3 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 53. (0.00001) RY*( 8) F 3 s( 0.00%)p 1.00( 9.08%)d10.02( 90.92%) 54. (0.00000) RY*( 9) F 3 s( 70.32%)p 0.36( 25.10%)d 0.07( 4.58%) 55. (0.00000) RY*(10) F 3 s( 4.95%)p 0.13( 0.65%)d19.06( 94.40%) 56. (0.00103) RY*( 1) F 4 s( 93.76%)p 0.03( 2.59%)d 0.04( 3.65%) 0.0000 0.0008 0.9660 -0.0668 0.0000 0.0000 -0.0036 0.0516 -0.0001 -0.1525 0.0000 0.0000 -0.0617 -0.0151 0.1802 57. (0.00058) RY*( 2) F 4 s( 0.00%)p 1.00( 85.79%)d 0.17( 14.21%) 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9262 0.0000 0.0000 0.0000 0.0000 0.3365 0.1699 0.0000 0.0000 0.0000 58. (0.00051) RY*( 3) F 4 s( 50.92%)p 0.95( 48.25%)d 0.02( 0.83%) 0.0000 0.0000 0.1559 0.6963 0.0000 0.0000 -0.0021 0.1896 0.0005 0.6683 0.0000 0.0000 0.0793 -0.0190 -0.0410 59. (0.00021) RY*( 4) F 4 s( 1.74%)p35.53( 61.92%)d20.85( 36.34%) 0.0000 -0.0027 -0.0820 0.1034 0.0000 0.0000 -0.0163 0.7251 0.0047 -0.3051 0.0000 0.0000 -0.0867 -0.5927 -0.0673 60. (0.00006) RY*( 5) F 4 s( 5.49%)p 0.98( 5.36%)d16.24( 89.15%) 61. (0.00005) RY*( 6) F 4 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 62. (0.00003) RY*( 7) F 4 s( 0.00%)p 1.00( 13.57%)d 6.37( 86.43%) 63. (0.00001) RY*( 8) F 4 s( 1.36%)p 0.91( 1.24%)d71.77( 97.40%) 64. (0.00002) RY*( 9) F 4 s( 0.84%)p42.51( 35.78%)d75.29( 63.38%) 65. (0.00000) RY*(10) F 4 s( 45.91%)p 0.98( 45.14%)d 0.20( 8.95%) 66. (0.00103) RY*( 1) F 5 s( 73.54%)p 0.23( 16.80%)d 0.13( 9.66%) 0.0000 -0.0001 0.8539 0.0793 -0.0018 0.3864 0.0000 0.0000 0.0083 0.1365 0.0000 -0.2325 0.0000 -0.2014 0.0446 67. (0.00023) RY*( 2) F 5 s( 0.00%)p 1.00( 78.28%)d 0.28( 21.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8847 0.0000 0.0000 0.3355 0.0000 -0.3235 0.0000 0.0000 68. (0.00021) RY*( 3) F 5 s( 8.54%)p 6.05( 51.70%)d 4.65( 39.75%) 0.0000 -0.0064 -0.0622 0.2855 -0.0132 0.3518 0.0000 0.0000 -0.0114 0.6269 0.0000 0.4064 0.0000 0.4315 -0.2149 69. (0.00008) RY*( 4) F 5 s( 27.70%)p 1.25( 34.62%)d 1.36( 37.69%) 70. (0.00006) RY*( 5) F 5 s( 13.11%)p 5.31( 69.63%)d 1.32( 17.26%) 71. (0.00003) RY*( 6) F 5 s( 1.83%)p 0.93( 1.71%)d52.58( 96.46%) 72. (0.00002) RY*( 7) F 5 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 73. (0.00001) RY*( 8) F 5 s( 0.00%)p 1.00( 9.08%)d10.02( 90.92%) 74. (0.00000) RY*( 9) F 5 s( 70.32%)p 0.36( 25.10%)d 0.07( 4.58%) 75. (0.00000) RY*(10) F 5 s( 4.95%)p 0.13( 0.65%)d19.06( 94.40%) 76. (0.15533) BD*( 1) S 1 - F 2 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 -0.2920 0.0133 0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 0.5469 -0.1032 0.0000 0.0000 0.1166 0.2933 -0.1369 ( 22.17%) -0.4708* F 2 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 -0.3916 -0.0033 0.0002 0.0000 0.0000 0.7074 -0.0018 -0.5868 0.0029 0.0000 0.0000 0.0350 0.0233 -0.0033 77. (0.13313) BD*( 1) S 1 - F 3 ( 84.50%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 -0.1871 0.1885 -0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 0.2670 0.1620 0.0000 0.0313 0.0000 -0.5158 0.2567 ( 15.50%) -0.3937* F 3 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 -0.3824 -0.0110 0.0035 0.9232 -0.0022 0.0000 0.0000 -0.0110 -0.0008 0.0000 0.0000 0.0000 -0.0298 0.0177 78. (0.15533) BD*( 1) S 1 - F 4 ( 77.83%) 0.8822* S 1 s( 8.54%)p 9.32( 79.62%)d 1.39( 11.84%) 0.0000 0.0000 0.2920 -0.0133 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.6943 0.0657 0.0000 -0.5469 0.1032 0.0000 0.0000 0.1166 -0.2933 0.1369 ( 22.17%) -0.4708* F 4 s( 15.34%)p 5.51( 84.48%)d 0.01( 0.18%) 0.0000 0.3916 0.0033 -0.0002 0.0000 0.0000 0.7074 -0.0018 0.5868 -0.0029 0.0000 0.0000 0.0350 -0.0233 0.0033 79. (0.13313) BD*( 1) S 1 - F 5 ( 84.50%) 0.9193* S 1 s( 7.05%)p 8.46( 59.66%)d 4.72( 33.29%) 0.0000 0.0000 0.1871 -0.1885 0.0035 0.0000 -0.7045 0.0519 0.0000 0.0000 0.0000 0.0000 -0.2670 -0.1620 0.0000 0.0313 0.0000 0.5158 -0.2567 ( 15.50%) -0.3937* F 5 s( 14.64%)p 5.82( 85.24%)d 0.01( 0.12%) 0.0000 0.3824 0.0110 -0.0035 0.9232 -0.0022 0.0000 0.0000 0.0110 0.0008 0.0000 0.0000 0.0000 0.0298 -0.0177 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - F 2 129.0 90.0 125.2 90.0 3.8 -- -- -- 2. BD ( 1) S 1 - F 3 94.3 0.0 56.7 180.0 150.9 89.3 180.0 3.5 3. BD ( 1) S 1 - F 4 129.0 270.0 125.2 270.0 3.8 -- -- -- 4. BD ( 1) S 1 - F 5 94.3 180.0 56.7 0.0 150.9 89.3 0.0 3.5 16. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3) F 2 -- -- 41.1 90.0 -- -- -- -- 19. LP ( 2) F 3 -- -- 5.6 0.0 -- -- -- -- 20. LP ( 3) F 3 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 23. LP ( 3) F 4 -- -- 41.1 270.0 -- -- -- -- 25. LP ( 2) F 5 -- -- 5.6 180.0 -- -- -- -- 26. LP ( 3) F 5 -- -- 90.0 90.0 -- -- -- -- 76. BD*( 1) S 1 - F 2 129.0 90.0 125.2 90.0 3.8 -- -- -- 77. BD*( 1) S 1 - F 3 94.3 0.0 56.7 180.0 150.9 89.3 180.0 3.5 78. BD*( 1) S 1 - F 4 129.0 270.0 125.2 270.0 3.8 -- -- -- 79. BD*( 1) S 1 - F 5 94.3 180.0 56.7 0.0 150.9 89.3 0.0 3.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.70 1.41 0.028 1. BD ( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 1. BD ( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 24.79 1.13 0.152 2. BD ( 1) S 1 - F 3 / 34. RY*( 8) S 1 0.81 1.25 0.029 2. BD ( 1) S 1 - F 3 / 36. RY*( 1) F 2 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 56. RY*( 1) F 4 0.78 2.52 0.040 2. BD ( 1) S 1 - F 3 / 76. BD*( 1) S 1 - F 2 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 77. BD*( 1) S 1 - F 3 2.53 0.96 0.045 2. BD ( 1) S 1 - F 3 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 2. BD ( 1) S 1 - F 3 / 79. BD*( 1) S 1 - F 5 48.24 0.96 0.194 3. BD ( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.70 1.41 0.028 3. BD ( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 24.79 1.13 0.152 3. BD ( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 24.79 1.13 0.152 4. BD ( 1) S 1 - F 5 / 34. RY*( 8) S 1 0.81 1.25 0.029 4. BD ( 1) S 1 - F 5 / 36. RY*( 1) F 2 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 56. RY*( 1) F 4 0.78 2.52 0.040 4. BD ( 1) S 1 - F 5 / 76. BD*( 1) S 1 - F 2 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 77. BD*( 1) S 1 - F 3 48.24 0.96 0.194 4. BD ( 1) S 1 - F 5 / 78. BD*( 1) S 1 - F 4 18.25 0.77 0.108 4. BD ( 1) S 1 - F 5 / 79. BD*( 1) S 1 - F 5 2.53 0.96 0.045 10. CR ( 1) F 2 / 77. BD*( 1) S 1 - F 3 0.52 24.86 0.105 10. CR ( 1) F 2 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 11. CR ( 1) F 3 / 79. BD*( 1) S 1 - F 5 1.90 24.80 0.200 12. CR ( 1) F 4 / 77. BD*( 1) S 1 - F 3 0.52 24.86 0.105 12. CR ( 1) F 4 / 79. BD*( 1) S 1 - F 5 0.52 24.86 0.105 13. CR ( 1) F 5 / 77. BD*( 1) S 1 - F 3 1.90 24.80 0.200 14. LP ( 1) S 1 / 46. RY*( 1) F 3 0.60 2.55 0.035 14. LP ( 1) S 1 / 66. RY*( 1) F 5 0.60 2.55 0.035 14. LP ( 1) S 1 / 76. BD*( 1) S 1 - F 2 0.91 0.76 0.024 14. LP ( 1) S 1 / 78. BD*( 1) S 1 - F 4 0.91 0.76 0.024 15. LP ( 1) F 2 / 32. RY*( 6) S 1 1.10 1.70 0.039 15. LP ( 1) F 2 / 33. RY*( 7) S 1 0.53 1.86 0.028 15. LP ( 1) F 2 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 15. LP ( 1) F 2 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 16. LP ( 2) F 2 / 29. RY*( 3) S 1 2.49 1.12 0.047 16. LP ( 2) F 2 / 30. RY*( 4) S 1 1.01 1.07 0.029 16. LP ( 2) F 2 / 31. RY*( 5) S 1 0.56 0.91 0.020 16. LP ( 2) F 2 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 16. LP ( 2) F 2 / 79. BD*( 1) S 1 - F 5 3.82 0.74 0.049 17. LP ( 3) F 2 / 27. RY*( 1) S 1 0.84 0.92 0.025 17. LP ( 3) F 2 / 28. RY*( 2) S 1 4.09 1.05 0.059 17. LP ( 3) F 2 / 32. RY*( 6) S 1 0.65 0.99 0.023 17. LP ( 3) F 2 / 78. BD*( 1) S 1 - F 4 10.55 0.56 0.070 18. LP ( 1) F 3 / 31. RY*( 5) S 1 1.53 1.54 0.043 18. LP ( 1) F 3 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 18. LP ( 1) F 3 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 18. LP ( 1) F 3 / 79. BD*( 1) S 1 - F 5 5.40 1.36 0.079 19. LP ( 2) F 3 / 30. RY*( 4) S 1 3.85 1.05 0.057 19. LP ( 2) F 3 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 19. LP ( 2) F 3 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 19. LP ( 2) F 3 / 79. BD*( 1) S 1 - F 5 2.99 0.71 0.042 20. LP ( 3) F 3 / 29. RY*( 3) S 1 3.47 1.06 0.055 20. LP ( 3) F 3 / 76. BD*( 1) S 1 - F 2 4.24 0.49 0.042 20. LP ( 3) F 3 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 21. LP ( 1) F 4 / 32. RY*( 6) S 1 1.10 1.70 0.039 21. LP ( 1) F 4 / 33. RY*( 7) S 1 0.53 1.86 0.028 21. LP ( 1) F 4 / 77. BD*( 1) S 1 - F 3 1.26 1.45 0.040 21. LP ( 1) F 4 / 79. BD*( 1) S 1 - F 5 1.26 1.45 0.040 22. LP ( 2) F 4 / 29. RY*( 3) S 1 2.49 1.12 0.047 22. LP ( 2) F 4 / 30. RY*( 4) S 1 1.01 1.07 0.029 22. LP ( 2) F 4 / 31. RY*( 5) S 1 0.56 0.91 0.020 22. LP ( 2) F 4 / 77. BD*( 1) S 1 - F 3 3.82 0.74 0.049 22. LP ( 2) F 4 / 79. BD*( 1) S 1 - F 5 3.82 0.74 0.049 23. LP ( 3) F 4 / 27. RY*( 1) S 1 0.84 0.92 0.025 23. LP ( 3) F 4 / 28. RY*( 2) S 1 4.09 1.05 0.059 23. LP ( 3) F 4 / 32. RY*( 6) S 1 0.65 0.99 0.023 23. LP ( 3) F 4 / 76. BD*( 1) S 1 - F 2 10.55 0.56 0.070 24. LP ( 1) F 5 / 31. RY*( 5) S 1 1.53 1.54 0.043 24. LP ( 1) F 5 / 76. BD*( 1) S 1 - F 2 0.73 1.18 0.027 24. LP ( 1) F 5 / 77. BD*( 1) S 1 - F 3 5.40 1.36 0.079 24. LP ( 1) F 5 / 78. BD*( 1) S 1 - F 4 0.73 1.18 0.027 25. LP ( 2) F 5 / 30. RY*( 4) S 1 3.85 1.05 0.057 25. LP ( 2) F 5 / 76. BD*( 1) S 1 - F 2 1.46 0.53 0.026 25. LP ( 2) F 5 / 77. BD*( 1) S 1 - F 3 2.99 0.71 0.042 25. LP ( 2) F 5 / 78. BD*( 1) S 1 - F 4 1.46 0.53 0.026 26. LP ( 3) F 5 / 29. RY*( 3) S 1 3.47 1.06 0.055 26. LP ( 3) F 5 / 76. BD*( 1) S 1 - F 2 4.24 0.49 0.042 26. LP ( 3) F 5 / 78. BD*( 1) S 1 - F 4 4.24 0.49 0.042 76. BD*( 1) S 1 - F 2 / 27. RY*( 1) S 1 8.79 0.36 0.166 76. BD*( 1) S 1 - F 2 / 28. RY*( 2) S 1 0.76 0.49 0.059 76. BD*( 1) S 1 - F 2 / 33. RY*( 7) S 1 1.25 0.59 0.087 76. BD*( 1) S 1 - F 2 / 34. RY*( 8) S 1 0.79 0.47 0.062 76. BD*( 1) S 1 - F 2 / 77. BD*( 1) S 1 - F 3 23.26 0.19 0.155 76. BD*( 1) S 1 - F 2 / 79. BD*( 1) S 1 - F 5 23.26 0.19 0.155 77. BD*( 1) S 1 - F 3 / 32. RY*( 6) S 1 0.73 0.24 0.045 77. BD*( 1) S 1 - F 3 / 34. RY*( 8) S 1 5.32 0.29 0.135 78. BD*( 1) S 1 - F 4 / 27. RY*( 1) S 1 8.79 0.36 0.166 78. BD*( 1) S 1 - F 4 / 28. RY*( 2) S 1 0.76 0.49 0.059 78. BD*( 1) S 1 - F 4 / 33. RY*( 7) S 1 1.25 0.59 0.087 78. BD*( 1) S 1 - F 4 / 34. RY*( 8) S 1 0.79 0.47 0.062 78. BD*( 1) S 1 - F 4 / 77. BD*( 1) S 1 - F 3 23.26 0.19 0.155 78. BD*( 1) S 1 - F 4 / 79. BD*( 1) S 1 - F 5 23.26 0.19 0.155 79. BD*( 1) S 1 - F 5 / 32. RY*( 6) S 1 0.73 0.24 0.045 79. BD*( 1) S 1 - F 5 / 34. RY*( 8) S 1 5.32 0.29 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4S) 1. BD ( 1) S 1 - F 2 1.95073 -0.85899 77(g),79(g),34(g) 2. BD ( 1) S 1 - F 3 1.91604 -0.69222 79(g),76(g),78(g),77(g) 34(g),36(v),56(v) 3. BD ( 1) S 1 - F 4 1.95073 -0.85899 77(g),79(g),34(g) 4. BD ( 1) S 1 - F 5 1.91604 -0.69222 77(g),76(g),78(g),79(g) 34(g),36(v),56(v) 5. CR ( 1) S 1 2.00000 -86.79467 6. CR ( 2) S 1 1.99997 -10.53895 7. CR ( 3) S 1 1.99998 -6.17334 8. CR ( 4) S 1 1.99998 -6.17489 9. CR ( 5) S 1 1.99998 -6.16895 10. CR ( 1) F 2 1.99998 -24.58830 77(v),79(v) 11. CR ( 1) F 3 1.99998 -24.53139 79(v) 12. CR ( 1) F 4 1.99998 -24.58830 77(v),79(v) 13. CR ( 1) F 5 1.99998 -24.53139 77(v) 14. LP ( 1) S 1 1.99826 -0.67756 76(g),78(g),46(v),66(v) 15. LP ( 1) F 2 1.99766 -1.18736 77(v),79(v),32(v),33(v) 16. LP ( 2) F 2 1.96833 -0.47380 77(v),79(v),29(v),30(v) 31(v) 17. LP ( 3) F 2 1.93350 -0.47850 78(v),28(v),27(v),32(v) 18. LP ( 1) F 3 1.99784 -1.09728 79(v),31(v),76(v),78(v) 19. LP ( 2) F 3 1.96476 -0.44817 30(v),79(v),76(v),78(v) 20. LP ( 3) F 3 1.93306 -0.41253 76(v),78(v),29(v) 21. LP ( 1) F 4 1.99766 -1.18736 77(v),79(v),32(v),33(v) 22. LP ( 2) F 4 1.96833 -0.47380 77(v),79(v),29(v),30(v) 31(v) 23. LP ( 3) F 4 1.93350 -0.47850 76(v),28(v),27(v),32(v) 24. LP ( 1) F 5 1.99784 -1.09728 77(v),31(v),76(v),78(v) 25. LP ( 2) F 5 1.96476 -0.44817 30(v),77(v),76(v),78(v) 26. LP ( 3) F 5 1.93306 -0.41253 76(v),78(v),29(v) 27. RY*( 1) S 1 0.02981 0.44288 28. RY*( 2) S 1 0.01801 0.57526 29. RY*( 3) S 1 0.01747 0.64403 30. RY*( 4) S 1 0.01544 0.59774 31. RY*( 5) S 1 0.00555 0.43988 32. RY*( 6) S 1 0.00488 0.50832 33. RY*( 7) S 1 0.00139 0.67430 34. RY*( 8) S 1 0.00025 0.55350 35. RY*( 9) S 1 0.00001 3.75610 36. RY*( 1) F 2 0.00103 1.83175 37. RY*( 2) F 2 0.00058 1.44014 38. RY*( 3) F 2 0.00051 2.03775 39. RY*( 4) F 2 0.00021 1.81662 40. RY*( 5) F 2 0.00006 2.05655 41. RY*( 6) F 2 0.00005 1.78030 42. RY*( 7) F 2 0.00003 1.71659 43. RY*( 8) F 2 0.00001 2.10606 44. RY*( 9) F 2 0.00002 1.64322 45. RY*( 10) F 2 0.00000 2.92662 46. RY*( 1) F 3 0.00103 1.87186 47. RY*( 2) F 3 0.00023 1.45834 48. RY*( 3) F 3 0.00021 1.90640 49. RY*( 4) F 3 0.00008 1.53545 50. RY*( 5) F 3 0.00006 1.72664 51. RY*( 6) F 3 0.00003 1.81386 52. RY*( 7) F 3 0.00002 1.76726 53. RY*( 8) F 3 0.00001 1.80176 54. RY*( 9) F 3 0.00000 3.82678 55. RY*( 10) F 3 0.00000 1.93183 56. RY*( 1) F 4 0.00103 1.83175 57. RY*( 2) F 4 0.00058 1.44014 58. RY*( 3) F 4 0.00051 2.03775 59. RY*( 4) F 4 0.00021 1.81662 60. RY*( 5) F 4 0.00006 2.05655 61. RY*( 6) F 4 0.00005 1.78030 62. RY*( 7) F 4 0.00003 1.71659 63. RY*( 8) F 4 0.00001 2.10606 64. RY*( 9) F 4 0.00002 1.64322 65. RY*( 10) F 4 0.00000 2.92662 66. RY*( 1) F 5 0.00103 1.87186 67. RY*( 2) F 5 0.00023 1.45834 68. RY*( 3) F 5 0.00021 1.90640 69. RY*( 4) F 5 0.00008 1.53545 70. RY*( 5) F 5 0.00006 1.72664 71. RY*( 6) F 5 0.00003 1.81386 72. RY*( 7) F 5 0.00002 1.76726 73. RY*( 8) F 5 0.00001 1.80176 74. RY*( 9) F 5 0.00000 3.82678 75. RY*( 10) F 5 0.00000 1.93183 76. BD*( 1) S 1 - F 2 0.15533 0.08032 78(g),77(g),79(g),27(g) 33(g),34(g),28(g) 77. BD*( 1) S 1 - F 3 0.13313 0.26673 79(g),76(g),78(g),34(g) 32(g) 78. BD*( 1) S 1 - F 4 0.15533 0.08032 76(g),77(g),79(g),27(g) 33(g),34(g),28(g) 79. BD*( 1) S 1 - F 5 0.13313 0.26673 77(g),76(g),78(g),34(g) 32(g) ------------------------------- Total Lewis 51.32194 ( 98.6960%) Valence non-Lewis 0.57691 ( 1.1095%) Rydberg non-Lewis 0.10115 ( 0.1945%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.2327 -6.0252 -5.7376 -0.0029 -0.0028 0.0013 Low frequencies --- 188.9362 330.4983 435.3606 Diagonal vibrational polarizability: 21.2186554 7.9906235 6.5150458 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 A1 B2 A2 Frequencies -- 188.9362 330.4983 435.3606 Red. masses -- 19.0019 20.7752 18.9984 Frc consts -- 0.3996 1.3370 2.1216 IR Inten -- 0.4964 9.8857 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.37 0.00 0.00 0.00 0.00 2 9 0.00 0.36 0.42 0.00 0.27 -0.16 0.57 0.00 0.00 3 9 -0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 0.42 0.00 4 9 0.00 -0.36 0.42 0.00 0.27 0.16 -0.57 0.00 0.00 5 9 0.05 0.00 -0.44 0.00 -0.58 0.00 0.00 -0.42 0.00 4 5 6 A1 B1 A1 Frequencies -- 487.9763 496.0623 584.6926 Red. masses -- 21.1924 19.4912 19.0622 Frc consts -- 2.9732 2.8259 3.8395 IR Inten -- 20.5141 2.0991 2.7330 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.41 -0.19 0.00 0.00 0.00 0.00 -0.07 2 9 0.00 -0.51 0.03 0.52 0.00 0.00 0.00 -0.13 0.12 3 9 -0.10 0.00 -0.37 -0.36 0.00 -0.29 0.68 0.00 -0.06 4 9 0.00 0.51 0.03 0.52 0.00 0.00 0.00 0.13 0.12 5 9 0.10 0.00 -0.37 -0.36 0.00 0.29 -0.68 0.00 -0.06 7 8 9 B1 B2 A1 Frequencies -- 807.7946 852.0455 867.2737 Red. masses -- 25.1403 23.0168 23.1281 Frc consts -- 9.6655 9.8451 10.2495 IR Inten -- 508.9353 149.8577 100.8220 Atom AN X Y Z X Y Z X Y Z 1 16 0.69 0.00 0.00 0.00 0.56 0.00 0.00 0.00 0.56 2 9 -0.08 0.00 0.00 0.00 -0.46 0.37 0.00 0.38 -0.40 3 9 -0.50 0.00 0.08 0.00 -0.01 0.00 0.19 0.00 -0.08 4 9 -0.08 0.00 0.00 0.00 -0.46 -0.37 0.00 -0.38 -0.40 5 9 -0.50 0.00 -0.08 0.00 -0.01 0.00 -0.19 0.00 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 107.96568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 286.15577 455.42547 585.51406 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.30268 0.19018 0.14793 Rotational constants (GHZ): 6.30685 3.96276 3.08232 Zero-point vibrational energy 30209.5 (Joules/Mol) 7.22025 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.84 475.51 626.39 702.09 713.72 (Kelvin) 841.24 1162.23 1225.90 1247.81 Zero-point correction= 0.011506 (Hartree/Particle) Thermal correction to Energy= 0.016408 Thermal correction to Enthalpy= 0.017352 Thermal correction to Gibbs Free Energy= -0.016433 Sum of electronic and zero-point Energies= -797.448018 Sum of electronic and thermal Energies= -797.443117 Sum of electronic and thermal Enthalpies= -797.442173 Sum of electronic and thermal Free Energies= -797.475958 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.296 16.177 71.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.947 Rotational 0.889 2.981 24.460 Vibrational 8.518 10.216 6.700 Vibration 1 0.633 1.855 2.238 Vibration 2 0.713 1.615 1.258 Vibration 3 0.796 1.393 0.841 Vibration 4 0.844 1.277 0.689 Vibration 5 0.852 1.259 0.668 Vibration 6 0.942 1.064 0.477 Q Log10(Q) Ln(Q) Total Bot 0.361919D+08 7.558612 17.404347 Total V=0 0.709720D+13 12.851087 29.590722 Vib (Bot) 0.166009D-04 -4.779867 -11.006051 Vib (Bot) 1 0.105971D+01 0.025187 0.057995 Vib (Bot) 2 0.565174D+00 -0.247818 -0.570622 Vib (Bot) 3 0.398538D+00 -0.399530 -0.919953 Vib (Bot) 4 0.340382D+00 -0.468033 -1.077686 Vib (Bot) 5 0.332472D+00 -0.478245 -1.101201 Vib (Bot) 6 0.259393D+00 -0.586041 -1.349409 Vib (V=0) 0.325543D+01 0.512608 1.180324 Vib (V=0) 1 0.167174D+01 0.223170 0.513868 Vib (V=0) 2 0.125460D+01 0.098505 0.226817 Vib (V=0) 3 0.113940D+01 0.056676 0.130502 Vib (V=0) 4 0.110486D+01 0.043309 0.099722 Vib (V=0) 5 0.110045D+01 0.041569 0.095717 Vib (V=0) 6 0.106328D+01 0.026648 0.061359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.440944D+08 7.644384 17.601844 Rotational 0.494419D+05 4.694095 10.808553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000097922 0.000097922 0.000000000 2 9 0.000068360 -0.000014385 0.000000000 3 9 0.000007589 -0.000007589 0.000107675 4 9 0.000014385 -0.000068360 0.000000000 5 9 0.000007589 -0.000007589 -0.000107675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107675 RMS 0.000059080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108175 RMS 0.000051426 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 0.32100 R2 0.02114 0.24076 R3 0.01016 0.02114 0.32100 R4 0.02114 0.02149 0.02114 0.24076 A1 0.00851 0.01114 -0.00149 -0.01338 0.08626 A2 0.00221 -0.00170 0.00335 -0.00021 0.00683 A3 0.01704 -0.02063 -0.00003 0.01519 -0.07861 A4 -0.00150 0.01987 0.01402 -0.02387 -0.02291 A5 0.00034 -0.02466 0.01444 0.01993 0.01782 A6 0.02555 -0.00949 -0.00152 0.00181 0.00765 A7 0.00404 -0.00675 0.02841 -0.00363 -0.00438 D1 0.00826 0.01577 0.00128 -0.01882 0.08299 D2 0.00121 0.00092 0.00253 -0.00224 0.01037 A2 A3 A4 A5 A6 A2 0.05592 A3 0.01959 0.17489 A4 0.01093 0.01238 0.23282 A5 0.02572 -0.00459 -0.17493 0.23790 A6 0.02642 0.09628 -0.01053 0.01323 0.10393 A7 0.03659 0.02634 0.05571 0.06427 0.02196 D1 0.00604 -0.07899 0.02591 -0.02086 0.00400 D2 0.05345 0.00978 0.02037 0.01228 0.02015 A7 D1 D2 A7 0.12324 D1 0.00532 0.09018 D2 0.03144 0.01183 0.05232 ITU= 0 Eigenvalues --- 0.06496 0.13057 0.19069 0.21299 0.25426 Eigenvalues --- 0.31451 0.32623 0.35986 0.42692 Angle between quadratic step and forces= 31.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026976 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01241 0.00007 0.00000 0.00014 0.00014 3.01255 R2 3.16026 0.00011 0.00000 0.00039 0.00039 3.16065 R3 3.01241 0.00007 0.00000 0.00014 0.00014 3.01255 R4 3.16026 0.00011 0.00000 0.00039 0.00039 3.16065 A1 1.52403 0.00000 0.00000 0.00003 0.00003 1.52406 A2 1.77949 -0.00003 0.00000 -0.00037 -0.00037 1.77912 A3 1.52403 0.00000 0.00000 0.00003 0.00003 1.52406 A4 1.52403 0.00000 0.00000 0.00003 0.00003 1.52406 A5 1.52403 0.00000 0.00000 0.00003 0.00003 1.52406 A6 3.04806 0.00000 0.00000 0.00006 0.00006 3.04812 A7 3.02603 0.00000 0.00000 0.00012 0.00012 3.02615 D1 1.51302 0.00000 0.00000 0.00006 0.00006 1.51307 D2 1.78219 -0.00003 0.00000 -0.00037 -0.00037 1.78182 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-6.327014D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5941 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.6723 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5941 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.6723 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 87.3206 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.9574 -DE/DX = 0.0 ! ! A3 A(2,1,5) 87.3206 -DE/DX = 0.0 ! ! A4 A(3,1,4) 87.3206 -DE/DX = 0.0 ! ! A5 A(4,1,5) 87.3206 -DE/DX = 0.0 ! ! A6 L(3,1,5,2,-1) 174.6412 -DE/DX = 0.0 ! ! A7 L(3,1,5,2,-2) 173.3789 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 86.6895 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) 102.1122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-033|Freq|RB3LYP|6-31G(d,p)|F4S1|YW1481 5|12-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Optimisation of SF4||0,1|S,-0.5124512356,0.40063014 56,0.|F,1.0729763666,0.5666687639,0.|F,-0.4246504794,0.3128293894,1.66 77227584|F,-0.6784898539,-1.1847974566,0.|F,-0.4246504794,0.3128293894 ,-1.6677227584||Version=EM64W-G09RevD.01|State=1-A1|HF=-797.4595246|RM SD=2.999e-010|RMSF=5.908e-005|ZeroPoint=0.0115062|Thermal=0.0164076|Di pole=-0.2461328,0.2461328,0.|DipoleDeriv=1.6975811,0.047133,0.,0.04713 3,1.6975811,0.,0.,0.,3.2538407,-0.8942043,-0.1822775,0.,0.0362038,-0.2 033405,0.,0.,0.,-0.3372598,-0.3000182,0.0494703,-0.1723688,0.0494703,- 0.3000182,0.1723688,-0.0097649,0.0097649,-1.2896605,-0.2033405,0.03620 38,0.,-0.1822775,-0.8942043,0.,0.,0.,-0.3372598,-0.3000182,0.0494703,0 .1723688,0.0494703,-0.3000182,-0.1723688,0.0097649,-0.0097649,-1.28966 05|Polar=19.6328482,2.3851859,19.6328482,0.,0.,27.6394099|PG=C02V [C2( S1),SGV(F2),SGV'(F2)]|NImag=0||0.44156876,-0.03582853,0.44156876,0.,0. ,0.49387450,-0.29539413,-0.01896600,0.,0.31727953,0.01514716,-0.044585 41,0.,0.03313095,0.02816108,0.,0.,-0.06192904,0.,0.,0.09290546,-0.0507 9461,0.01982368,-0.03611547,-0.01118238,-0.01203130,0.04298266,0.04747 910,0.01982368,-0.05079461,0.03611547,-0.00203054,0.00797249,0.0031578 5,0.00084990,0.04747910,-0.03391942,0.03391942,-0.18500821,0.02162534, 0.00266508,-0.01803696,0.00562491,-0.00562491,0.24065657,-0.04458541,0 .01514716,0.,0.00047935,-0.02421552,0.,0.00797249,-0.01203130,-0.00266 508,0.02816108,-0.01896600,-0.29539413,0.,-0.01010388,0.00047935,0.,-0 .00203054,-0.01118238,-0.02162534,0.03313095,0.31727953,0.,0.,-0.06192 904,0.,0.,0.00509749,-0.00315786,-0.04298266,-0.01803696,0.,0.,0.09290 546,-0.05079461,0.01982368,0.03611547,-0.01118238,-0.01203130,-0.04298 266,0.00652539,-0.00661174,0.00933425,0.00797249,-0.00203054,0.0031578 5,0.04747910,0.01982368,-0.05079461,-0.03611547,-0.00203054,0.00797249 ,-0.00315786,-0.00661174,0.00652539,-0.00933425,-0.01203130,-0.0111823 8,0.04298266,0.00084990,0.04747910,0.03391942,-0.03391942,-0.18500821, -0.02162534,-0.00266508,-0.01803696,-0.00933425,0.00933425,-0.01957445 ,0.00266508,0.02162534,-0.01803696,-0.00562491,0.00562491,0.24065657|| 0.00009792,-0.00009792,0.,-0.00006836,0.00001438,0.,-0.00000759,0.0000 0759,-0.00010768,-0.00001438,0.00006836,0.,-0.00000759,0.00000759,0.00 010768|||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 22:04:25 2019.