Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5012. 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 23-Mar-2017 ****************************************** %chk=H:\1st year\Gaussian\ClF3_2.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.1344 -0.05244 0.41151 F 0.4636 -0.05244 0.41151 F -1.1344 -0.05244 2.10951 F -1.1344 -0.05244 -1.28649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.598 estimate D2E/DX2 ! ! R2 R(1,3) 1.698 estimate D2E/DX2 ! ! R3 R(1,4) 1.698 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.134405 -0.052435 0.411511 2 9 0 0.463595 -0.052435 0.411511 3 9 0 -1.134405 -0.052435 2.109511 4 9 0 -1.134405 -0.052435 -1.286489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.598000 0.000000 3 F 1.698000 2.331696 0.000000 4 F 1.698000 2.331696 3.396000 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.326864 2 9 0 0.000000 0.000000 -1.271136 3 9 0 0.000000 1.698000 0.326864 4 9 0 0.000000 -1.698000 0.326864 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1294394 4.6131197 3.4136945 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 195.4175221776 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 6.49D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.462110819 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79237 -24.78718 -24.69346 -24.69346 -9.68330 Alpha occ. eigenvalues -- -7.44929 -7.44737 -7.42992 -1.30801 -1.18163 Alpha occ. eigenvalues -- -1.17699 -0.88276 -0.60774 -0.59687 -0.55178 Alpha occ. eigenvalues -- -0.48545 -0.44245 -0.41698 -0.41073 -0.39589 Alpha occ. eigenvalues -- -0.36621 -0.32620 Alpha virt. eigenvalues -- -0.12879 -0.02594 0.27903 0.35468 0.38059 Alpha virt. eigenvalues -- 0.39516 0.59297 0.63976 0.66054 0.78655 Alpha virt. eigenvalues -- 0.84348 1.06947 1.12427 1.12699 1.17815 Alpha virt. eigenvalues -- 1.20431 1.23998 1.26560 1.26685 1.35315 Alpha virt. eigenvalues -- 1.48350 1.54737 1.76966 1.77804 1.79320 Alpha virt. eigenvalues -- 1.82252 1.84411 1.84474 1.85090 1.87597 Alpha virt. eigenvalues -- 1.90716 1.93442 1.96298 1.96414 1.98298 Alpha virt. eigenvalues -- 2.27459 2.38607 2.69307 3.65541 3.83557 Alpha virt. eigenvalues -- 4.31684 4.34025 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.79237 -24.78718 -24.69346 -24.69346 -9.68330 1 1 Cl 1S 0.99601 0.00000 -0.00001 0.00000 -0.28480 2 2S 0.01514 0.00002 0.00004 0.00000 1.02278 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00012 0.00000 5 2PZ -0.00008 0.00013 0.00001 0.00000 -0.01236 6 3S -0.02102 -0.00049 -0.00083 0.00000 0.06907 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00023 0.00000 9 3PZ -0.00001 -0.00040 -0.00003 0.00000 -0.00193 10 4S 0.00150 -0.00069 -0.00060 0.00000 -0.01038 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00165 0.00000 13 4PZ 0.00002 0.00048 -0.00003 0.00000 0.00032 14 5XX 0.00758 0.00018 0.00023 0.00000 -0.01602 15 5YY 0.00760 0.00018 0.00094 0.00000 -0.01380 16 5ZZ 0.00761 0.00076 0.00026 0.00000 -0.01417 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 20 2 F 1S 0.00001 0.99302 0.00002 0.00000 -0.00008 21 2S 0.00009 0.01964 0.00015 0.00000 -0.00008 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 24 2PZ 0.00003 0.00070 0.00003 0.00000 0.00009 25 3S -0.00008 0.01504 -0.00030 0.00000 0.00063 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00002 -0.00020 -0.00007 0.00000 -0.00170 29 4XX 0.00007 -0.00797 0.00015 0.00000 0.00004 30 4YY 0.00007 -0.00796 0.00000 0.00000 0.00005 31 4ZZ -0.00010 -0.00824 0.00007 0.00000 -0.00128 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00000 35 3 F 1S 0.00001 0.00001 0.70219 0.70208 -0.00007 36 2S 0.00009 0.00005 0.01400 0.01332 -0.00010 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00005 -0.00001 -0.00036 -0.00026 -0.00010 39 2PZ 0.00000 -0.00003 -0.00001 -0.00002 0.00001 40 3S -0.00013 -0.00002 0.01021 0.01244 0.00096 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00003 0.00001 0.00010 -0.00037 0.00123 43 3PZ 0.00000 0.00009 0.00000 0.00000 -0.00003 44 4XX 0.00006 0.00006 -0.00555 -0.00606 0.00002 45 4YY -0.00003 0.00001 -0.00569 -0.00603 -0.00125 46 4ZZ 0.00006 -0.00004 -0.00555 -0.00606 0.00002 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00008 0.00000 0.00000 -0.00003 50 4 F 1S 0.00001 0.00001 0.70219 -0.70208 -0.00007 51 2S 0.00009 0.00005 0.01400 -0.01332 -0.00010 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00005 0.00001 0.00036 -0.00026 0.00010 54 2PZ 0.00000 -0.00003 -0.00001 0.00002 0.00001 55 3S -0.00013 -0.00002 0.01021 -0.01244 0.00096 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00003 -0.00001 -0.00010 -0.00037 -0.00123 58 3PZ 0.00000 0.00009 0.00000 0.00000 -0.00003 59 4XX 0.00006 0.00006 -0.00555 0.00606 0.00002 60 4YY -0.00003 0.00001 -0.00569 0.00603 -0.00125 61 4ZZ 0.00006 -0.00004 -0.00555 0.00606 0.00002 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 0.00008 0.00000 0.00000 0.00003 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -7.44929 -7.44737 -7.42992 -1.30801 -1.18163 1 1 Cl 1S 0.00000 -0.00368 0.00000 0.03272 0.02157 2 2S 0.00000 0.01359 0.00000 -0.14407 -0.09533 3 2PX 0.00000 0.00000 0.99170 0.00000 0.00000 4 2PY 0.99060 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.99066 0.00000 0.05309 -0.02386 6 3S 0.00000 0.00019 0.00000 0.28707 0.19387 7 3PX 0.00000 0.00000 0.02630 0.00000 0.00000 8 3PY 0.03046 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.03006 0.00000 -0.11301 0.04963 10 4S 0.00000 -0.00235 0.00000 0.03415 0.04388 11 4PX 0.00000 0.00000 -0.00681 0.00000 0.00000 12 4PY -0.00579 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00605 0.00000 0.00957 0.00216 14 5XX 0.00000 0.00094 0.00000 -0.02316 -0.01226 15 5YY 0.00000 0.00102 0.00000 -0.00461 0.04019 16 5ZZ 0.00000 -0.00324 0.00000 0.02604 -0.03114 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00088 0.00000 0.00000 19 5YZ -0.00092 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00011 0.00000 -0.19450 0.10042 21 2S 0.00000 -0.00146 0.00000 0.43552 -0.22791 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00036 0.00000 0.09450 -0.01362 25 3S 0.00000 0.00372 0.00000 0.40876 -0.22612 26 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 27 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00461 0.00000 0.06099 -0.01413 29 4XX 0.00000 -0.00126 0.00000 0.00411 -0.00332 30 4YY 0.00000 -0.00127 0.00000 0.00473 -0.00174 31 4ZZ 0.00000 0.00189 0.00000 0.03401 -0.01189 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00064 0.00000 0.00000 34 4YZ -0.00080 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00004 -0.00002 0.00000 -0.04507 -0.14282 36 2S 0.00084 -0.00005 0.00000 0.09881 0.31572 37 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 2PY -0.00035 -0.00004 0.00000 -0.02810 -0.04685 39 2PZ -0.00002 -0.00004 0.00000 -0.00499 0.00230 40 3S -0.00137 0.00042 0.00000 0.09201 0.31334 41 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 42 3PY 0.00321 0.00003 0.00000 -0.01764 -0.03412 43 3PZ 0.00005 0.00017 0.00000 -0.00419 0.00144 44 4XX 0.00084 0.00004 0.00000 0.00083 0.00266 45 4YY -0.00178 -0.00017 0.00000 0.00874 0.01841 46 4ZZ 0.00085 -0.00004 0.00000 0.00171 0.00320 47 4XY 0.00000 0.00000 0.00042 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 49 4YZ -0.00006 0.00051 0.00000 0.00102 0.00033 50 4 F 1S -0.00004 -0.00002 0.00000 -0.04507 -0.14282 51 2S -0.00084 -0.00005 0.00000 0.09881 0.31572 52 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 2PY -0.00035 0.00004 0.00000 0.02810 0.04685 54 2PZ 0.00002 -0.00004 0.00000 -0.00499 0.00230 55 3S 0.00137 0.00042 0.00000 0.09201 0.31334 56 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 57 3PY 0.00321 -0.00003 0.00000 0.01764 0.03412 58 3PZ -0.00005 0.00017 0.00000 -0.00419 0.00144 59 4XX -0.00084 0.00004 0.00000 0.00083 0.00266 60 4YY 0.00178 -0.00017 0.00000 0.00874 0.01841 61 4ZZ -0.00085 -0.00004 0.00000 0.00171 0.00320 62 4XY 0.00000 0.00000 -0.00042 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 64 4YZ -0.00006 -0.00051 0.00000 -0.00102 -0.00033 11 12 13 14 15 (B2)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.17699 -0.88276 -0.60774 -0.59687 -0.55178 1 1 Cl 1S 0.00000 0.07469 0.01640 0.00000 0.00000 2 2S 0.00000 -0.32759 -0.07602 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18974 4 2PY -0.06891 0.00000 0.00000 -0.19000 0.00000 5 2PZ 0.00000 0.00290 -0.19215 0.00000 0.00000 6 3S 0.00000 0.73311 0.16134 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.48958 8 3PY 0.15062 0.00000 0.00000 0.48938 0.00000 9 3PZ 0.00000 -0.01298 0.48886 0.00000 0.00000 10 4S 0.00000 0.20084 0.13157 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.19256 12 4PY 0.00189 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0.00000 0.00000 0.00000 0.00981 61 4ZZ 0.00145 0.00000 0.00000 0.00000 0.00162 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 56 57 58 59 60 56 3PX 0.46817 57 3PY 0.00000 0.34000 58 3PZ 0.00000 0.00000 0.43383 59 4XX 0.00000 0.00000 0.00000 0.00029 60 4YY 0.00000 0.00000 0.00000 0.00005 0.00424 61 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00005 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 61 62 63 64 61 4ZZ 0.00031 62 4XY 0.00000 0.00121 63 4XZ 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98949 3 2PX 1.99468 4 2PY 1.98687 5 2PZ 1.98739 6 3S 1.61312 7 3PX 1.53111 8 3PY 0.78433 9 3PZ 0.79672 10 4S 0.38938 11 4PX 0.48127 12 4PY 0.06118 13 4PZ 0.17026 14 5XX -0.00987 15 5YY 0.04546 16 5ZZ 0.03717 17 5XY 0.02271 18 5XZ 0.01587 19 5YZ 0.03686 20 2 F 1S 1.99340 21 2S 0.97244 22 2PX 1.23362 23 2PY 1.20885 24 2PZ 0.81361 25 3S 0.96785 26 3PX 0.74654 27 3PY 0.73776 28 3PZ 0.51506 29 4XX 0.00604 30 4YY 0.00690 31 4ZZ 0.04602 32 4XY 0.00014 33 4XZ 0.00541 34 4YZ 0.00482 35 3 F 1S 1.99329 36 2S 0.95004 37 2PX 1.20403 38 2PY 0.91540 39 2PZ 1.14651 40 3S 1.00557 41 3PX 0.77697 42 3PY 0.60698 43 3PZ 0.75790 44 4XX 0.00235 45 4YY 0.03464 46 4ZZ 0.00430 47 4XY 0.00328 48 4XZ 0.00005 49 4YZ 0.00311 50 4 F 1S 1.99329 51 2S 0.95004 52 2PX 1.20403 53 2PY 0.91540 54 2PZ 1.14651 55 3S 1.00557 56 3PX 0.77697 57 3PY 0.60698 58 3PZ 0.75790 59 4XX 0.00235 60 4YY 0.03464 61 4ZZ 0.00430 62 4XY 0.00328 63 4XZ 0.00005 64 4YZ 0.00311 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.803425 0.085972 0.021649 0.021649 2 F 0.085972 9.211493 -0.019499 -0.019499 3 F 0.021649 -0.019499 9.400799 0.001470 4 F 0.021649 -0.019499 0.001470 9.400799 Mulliken charges: 1 1 Cl 1.067306 2 F -0.258467 3 F -0.404419 4 F -0.404419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.067306 2 F -0.258467 3 F -0.404419 4 F -0.404419 Electronic spatial extent (au): = 311.6692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4790 Tot= 0.4790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4213 YY= -31.8122 ZZ= -24.8874 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9523 YY= -4.4386 ZZ= 2.4863 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7258 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1888 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.8820 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4360 YYYY= -197.6074 ZZZZ= -71.2621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.8455 XXZZ= -15.6746 YYZZ= -43.6742 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.954175221776D+02 E-N=-2.197455051602D+03 KE= 7.562845700604D+02 Symmetry A1 KE= 5.485404394610D+02 Symmetry A2 KE= 6.266293476836D+00 Symmetry B1 KE= 5.973406496587D+01 Symmetry B2 KE= 1.417437721567D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.792368 136.910284 2 (A1)--O -24.787184 37.084356 3 (A1)--O -24.693460 37.085527 4 (B2)--O -24.693457 37.081036 5 (A1)--O -9.683297 21.572061 6 (B2)--O -7.449287 20.538117 7 (A1)--O -7.447371 20.543373 8 (B1)--O -7.429924 20.575640 9 (A1)--O -1.308014 3.490803 10 (A1)--O -1.181628 3.810029 11 (B2)--O -1.176992 3.727689 12 (A1)--O -0.882760 4.039111 13 (A1)--O -0.607737 3.064300 14 (B2)--O -0.596867 3.038084 15 (B1)--O -0.551781 2.608991 16 (B2)--O -0.485455 3.128011 17 (B1)--O -0.442445 3.168742 18 (A1)--O -0.416981 3.132820 19 (A2)--O -0.410733 3.133147 20 (B2)--O -0.395895 3.358950 21 (A1)--O -0.366210 3.537554 22 (B1)--O -0.326204 3.513660 23 (A1)--V -0.128785 3.938344 24 (B2)--V -0.025940 4.521225 25 (A1)--V 0.279033 1.863612 26 (A1)--V 0.354683 2.578163 27 (B1)--V 0.380595 2.404567 28 (B2)--V 0.395157 1.992315 29 (B2)--V 0.592970 3.083328 30 (A2)--V 0.639755 2.856728 31 (B1)--V 0.660543 2.855724 32 (A1)--V 0.786555 2.860060 33 (A1)--V 0.843477 3.269104 34 (A1)--V 1.069467 3.500985 35 (A1)--V 1.124271 4.074295 36 (B2)--V 1.126991 4.140174 37 (B2)--V 1.178152 3.856326 38 (B1)--V 1.204312 4.381811 39 (A2)--V 1.239977 4.383629 40 (B1)--V 1.265602 4.580204 41 (A1)--V 1.266852 4.413405 42 (B2)--V 1.353153 4.417505 43 (A1)--V 1.483495 3.228904 44 (A1)--V 1.547372 3.191190 45 (A2)--V 1.769657 2.799419 46 (A1)--V 1.778044 2.915630 47 (B2)--V 1.793199 2.854458 48 (B1)--V 1.822525 2.911741 49 (A2)--V 1.844112 2.817427 50 (B1)--V 1.844738 2.823817 51 (B2)--V 1.850903 3.507645 52 (A1)--V 1.875967 2.922744 53 (B1)--V 1.907162 3.188915 54 (A1)--V 1.934416 3.234815 55 (A2)--V 1.962976 3.164498 56 (B2)--V 1.964145 3.234536 57 (B2)--V 1.982983 3.335810 58 (B2)--V 2.274589 5.410162 59 (A1)--V 2.386073 5.819945 60 (A1)--V 2.693071 5.383377 61 (A1)--V 3.655408 10.785468 62 (A1)--V 3.835571 11.196089 63 (B2)--V 4.316841 12.393040 64 (A1)--V 4.340251 14.196959 Total kinetic energy from orbitals= 7.562845700604D+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: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45107 2 Cl 1 S Cor( 2S) 1.99997 -10.94391 3 Cl 1 S Val( 3S) 1.88749 -0.93430 4 Cl 1 S Ryd( 4S) 0.01647 0.38029 5 Cl 1 S Ryd( 5S) 0.00001 4.17480 6 Cl 1 px Cor( 2p) 2.00000 -7.42814 7 Cl 1 px Val( 3p) 1.99635 -0.44102 8 Cl 1 px Ryd( 4p) 0.00285 0.38564 9 Cl 1 py Cor( 2p) 1.99998 -7.44558 10 Cl 1 py Val( 3p) 0.82380 -0.33039 11 Cl 1 py Ryd( 4p) 0.00566 0.50337 12 Cl 1 pz Cor( 2p) 1.99998 -7.44429 13 Cl 1 pz Val( 3p) 0.91844 -0.37406 14 Cl 1 pz Ryd( 4p) 0.00944 0.41384 15 Cl 1 dxy Ryd( 3d) 0.00793 0.72957 16 Cl 1 dxz Ryd( 3d) 0.00502 0.72153 17 Cl 1 dyz Ryd( 3d) 0.01376 0.71963 18 Cl 1 dx2y2 Ryd( 3d) 0.02261 0.83358 19 Cl 1 dz2 Ryd( 3d) 0.01726 0.84947 20 F 2 S Cor( 1S) 1.99998 -24.63163 21 F 2 S Val( 2S) 1.94152 -1.32565 22 F 2 S Ryd( 3S) 0.00034 1.71391 23 F 2 S Ryd( 4S) 0.00001 3.44486 24 F 2 px Val( 2p) 1.99350 -0.47929 25 F 2 px Ryd( 3p) 0.00006 1.19271 26 F 2 py Val( 2p) 1.96276 -0.47693 27 F 2 py Ryd( 3p) 0.00060 1.25207 28 F 2 pz Val( 2p) 1.42370 -0.48616 29 F 2 pz Ryd( 3p) 0.00012 1.58091 30 F 2 dxy Ryd( 3d) 0.00004 1.77460 31 F 2 dxz Ryd( 3d) 0.00200 1.83641 32 F 2 dyz Ryd( 3d) 0.00214 1.85090 33 F 2 dx2y2 Ryd( 3d) 0.00005 1.79713 34 F 2 dz2 Ryd( 3d) 0.00271 2.23390 35 F 3 S Cor( 1S) 1.99999 -24.55525 36 F 3 S Val( 2S) 1.95788 -1.23762 37 F 3 S Ryd( 3S) 0.00069 1.62272 38 F 3 S Ryd( 4S) 0.00003 3.70151 39 F 3 px Val( 2p) 1.99476 -0.39987 40 F 3 px Ryd( 3p) 0.00010 1.23518 41 F 3 py Val( 2p) 1.58548 -0.40306 42 F 3 py Ryd( 3p) 0.00019 1.63852 43 F 3 pz Val( 2p) 1.92774 -0.39859 44 F 3 pz Ryd( 3p) 0.00018 1.25902 45 F 3 dxy Ryd( 3d) 0.00127 1.87089 46 F 3 dxz Ryd( 3d) 0.00001 1.83823 47 F 3 dyz Ryd( 3d) 0.00139 1.87536 48 F 3 dx2y2 Ryd( 3d) 0.00152 2.09728 49 F 3 dz2 Ryd( 3d) 0.00052 1.92947 50 F 4 S Cor( 1S) 1.99999 -24.55525 51 F 4 S Val( 2S) 1.95788 -1.23762 52 F 4 S Ryd( 3S) 0.00069 1.62272 53 F 4 S Ryd( 4S) 0.00003 3.70151 54 F 4 px Val( 2p) 1.99476 -0.39987 55 F 4 px Ryd( 3p) 0.00010 1.23518 56 F 4 py Val( 2p) 1.58548 -0.40306 57 F 4 py Ryd( 3p) 0.00019 1.63852 58 F 4 pz Val( 2p) 1.92774 -0.39859 59 F 4 pz Ryd( 3p) 0.00018 1.25902 60 F 4 dxy Ryd( 3d) 0.00127 1.87089 61 F 4 dxz Ryd( 3d) 0.00001 1.83823 62 F 4 dyz Ryd( 3d) 0.00139 1.87536 63 F 4 dx2y2 Ryd( 3d) 0.00152 2.09728 64 F 4 dz2 Ryd( 3d) 0.00052 1.92947 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.27299 9.99993 5.62608 0.10100 15.72701 F 2 -0.32955 1.99998 7.32149 0.00808 9.32955 F 3 -0.47172 1.99999 7.46585 0.00588 9.47172 F 4 -0.47172 1.99999 7.46585 0.00588 9.47172 ======================================================================= * Total * 0.00000 15.99989 27.87926 0.12085 44.00000 Natural Population -------------------------------------------------------- Core 15.99989 ( 99.9993% of 16) Valence 27.87926 ( 99.5688% of 28) Natural Minimal Basis 43.87915 ( 99.7253% of 44) Natural Rydberg Basis 0.12085 ( 0.2747% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 3.74)4S( 0.02)3d( 0.07)4p( 0.02) F 2 [core]2S( 1.94)2p( 5.38)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.51) F 4 [core]2S( 1.96)2p( 5.51) 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 43.47116 0.52884 8 3 0 11 2 3 0.13 2(2) 1.90 43.47116 0.52884 8 3 0 11 2 3 0.13 3(1) 1.80 43.47116 0.52884 8 3 0 11 0 3 0.13 4(2) 1.80 43.47116 0.52884 8 3 0 11 0 3 0.13 5(1) 1.70 43.47116 0.52884 8 3 0 11 0 3 0.13 6(2) 1.70 43.47116 0.52884 8 3 0 11 0 3 0.13 7(1) 1.60 43.47116 0.52884 8 3 0 11 0 3 0.13 8(2) 1.60 43.47116 0.52884 8 3 0 11 0 3 0.13 9(1) 1.50 42.89780 1.10220 8 1 0 13 0 2 0.65 10(2) 1.50 42.89780 1.10220 8 1 0 13 0 2 0.65 11(1) 1.90 43.47116 0.52884 8 3 0 11 2 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99989 ( 99.999% of 16) Valence Lewis 27.47127 ( 98.112% of 28) ================== ============================ Total Lewis 43.47116 ( 98.798% of 44) ----------------------------------------------------- Valence non-Lewis 0.48432 ( 1.101% of 44) Rydberg non-Lewis 0.04453 ( 0.101% of 44) ================== ============================ Total non-Lewis 0.52884 ( 1.202% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92787) BD ( 1)Cl 1 - F 2 ( 31.29%) 0.5594*Cl 1 s( 7.29%)p11.01( 80.19%)d 1.72( 12.52%) 0.0000 0.0000 0.2678 0.0339 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8794 0.1688 0.0000 0.0000 0.0000 0.2101 0.2847 ( 68.71%) 0.8289* F 2 s( 9.10%)p 9.97( 90.70%)d 0.02( 0.20%) 0.0000 0.3016 0.0018 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9524 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0444 2. (1.86586) BD ( 1)Cl 1 - F 3 ( 19.05%) 0.4364*Cl 1 s( 7.82%)p 7.57( 59.16%)d 4.22( 33.02%) 0.0000 0.0000 -0.1006 0.2609 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.7050 0.0523 0.0000 0.2391 0.1863 0.0000 0.0000 0.0172 0.4447 0.3636 ( 80.95%) 0.8997* F 3 s( 8.71%)p10.47( 91.16%)d 0.02( 0.13%) 0.0000 -0.2949 -0.0102 0.0017 0.0000 0.0000 0.9493 0.0027 0.1023 -0.0007 0.0000 0.0000 -0.0054 0.0313 0.0178 3. (1.86586) BD ( 1)Cl 1 - F 4 ( 19.05%) 0.4364*Cl 1 s( 7.82%)p 7.57( 59.16%)d 4.22( 33.02%) 0.0000 0.0000 0.1006 -0.2609 0.0025 0.0000 0.0000 0.0000 0.0000 -0.7050 0.0523 0.0000 -0.2391 -0.1863 0.0000 0.0000 0.0172 -0.4447 -0.3636 ( 80.95%) 0.8997* F 4 s( 8.71%)p10.47( 91.16%)d 0.02( 0.13%) 0.0000 0.2949 0.0102 -0.0017 0.0000 0.0000 0.9493 0.0027 -0.1023 0.0007 0.0000 0.0000 -0.0054 -0.0313 -0.0178 4. (2.00000) CR ( 1)Cl 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 5. (1.99997) CR ( 2)Cl 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 6. (2.00000) CR ( 3)Cl 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 7. (1.99998) CR ( 4)Cl 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 8. (1.99998) CR ( 5)Cl 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 9. (1.99998) CR ( 1) F 2 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 10. (1.99999) 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 11. (1.99999) CR ( 1) F 4 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. (1.99917) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0000 13. (1.99902) LP ( 2)Cl 1 s( 90.65%)p 0.10( 9.25%)d 0.00( 0.10%) 0.0000 0.0000 0.9520 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3037 0.0164 0.0000 0.0000 0.0000 0.0303 0.0089 14. (1.99926) LP ( 1) F 2 s( 90.88%)p 0.10( 9.12%)d 0.00( 0.00%) 0.0000 0.9533 -0.0010 0.0006 0.0000 0.0000 0.0000 0.0000 -0.3019 0.0028 0.0000 0.0000 0.0000 -0.0003 -0.0002 15. (1.99516) LP ( 2) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0288 0.0000 0.0000 0.0000 16. (1.96467) LP ( 3) F 2 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 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0312 0.0000 0.0000 17. (1.99923) LP ( 1) F 3 s( 89.17%)p 0.12( 10.82%)d 0.00( 0.00%) 0.0000 0.9443 -0.0027 0.0003 0.0000 0.0000 0.3063 -0.0038 -0.1200 0.0001 0.0000 0.0000 0.0035 -0.0002 0.0009 18. (1.99582) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0004 0.0000 0.0000 0.0000 19. (1.93215) LP ( 3) F 3 s( 2.11%)p46.26( 97.82%)d 0.03( 0.06%) 0.0000 0.1454 0.0001 -0.0004 0.0000 0.0000 -0.0612 0.0001 0.9871 -0.0008 0.0000 0.0000 -0.0253 -0.0025 -0.0008 20. (1.99923) LP ( 1) F 4 s( 89.17%)p 0.12( 10.82%)d 0.00( 0.00%) 0.0000 0.9443 -0.0027 0.0003 0.0000 0.0000 -0.3063 0.0038 -0.1200 0.0001 0.0000 0.0000 -0.0035 -0.0002 0.0009 21. (1.99582) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0004 0.0000 0.0000 0.0000 22. (1.93215) LP ( 3) F 4 s( 2.11%)p46.26( 97.82%)d 0.03( 0.06%) 0.0000 0.1454 0.0001 -0.0004 0.0000 0.0000 0.0612 -0.0001 0.9871 -0.0008 0.0000 0.0000 0.0253 -0.0025 -0.0008 23. (0.01325) RY*( 1)Cl 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0000 0.0000 24. (0.01139) RY*( 2)Cl 1 s( 26.15%)p 1.67( 43.69%)d 1.15( 30.17%) 0.0000 0.0000 0.0380 0.5099 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1320 -0.6477 0.0000 0.0000 0.0000 0.3777 -0.3987 25. (0.00793) RY*( 3)Cl 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 26. (0.00485) RY*( 4)Cl 1 s( 0.00%)p 1.00( 3.52%)d27.42( 96.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.1875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 27. (0.00176) RY*( 5)Cl 1 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0730 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0398 0.0000 0.0000 28. (0.00048) RY*( 6)Cl 1 s( 15.05%)p 1.10( 16.58%)d 4.54( 68.38%) 0.0000 0.0000 0.0115 0.3737 0.1033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.4071 0.0000 0.0000 0.0000 -0.5524 0.6154 29. (0.00019) RY*( 7)Cl 1 s( 46.07%)p 0.69( 31.92%)d 0.48( 22.01%) 0.0000 0.0000 0.0106 0.6740 0.0793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0502 0.5627 0.0000 0.0000 0.0000 -0.3232 -0.3401 30. (0.00020) RY*( 8)Cl 1 s( 0.00%)p 1.00( 96.50%)d 0.04( 3.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0371 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1871 0.0000 0.0000 0.0000 31. (0.00000) RY*( 9)Cl 1 s( 99.16%)p 0.00( 0.00%)d 0.01( 0.83%) 32. (0.00075) RY*( 1) F 2 s( 0.00%)p 1.00( 77.29%)d 0.29( 22.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.8790 0.0000 0.0000 0.0000 0.0000 0.4766 0.0000 0.0000 33. (0.00044) RY*( 2) F 2 s( 72.25%)p 0.33( 23.84%)d 0.05( 3.92%) 0.0000 -0.0004 0.8486 0.0488 0.0000 0.0000 0.0000 0.0000 0.0005 0.4882 0.0000 0.0000 0.0000 0.1965 -0.0232 34. (0.00040) RY*( 3) F 2 s( 0.00%)p 1.00( 14.35%)d 5.97( 85.65%) 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.3780 0.0000 0.0000 0.0000 0.0000 0.0000 0.9255 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.81%)d 3.38( 77.19%) 36. (0.00004) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 2.70%)p 3.27( 8.83%)d32.75( 88.47%) 38. (0.00003) RY*( 7) F 2 s( 4.60%)p 0.62( 2.87%)d20.10( 92.52%) 39. (0.00000) RY*( 8) F 2 s( 26.93%)p 2.38( 64.07%)d 0.33( 9.01%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 85.73%)d 0.17( 14.27%) 41. (0.00000) RY*(10) F 2 s( 93.54%)p 0.01( 0.57%)d 0.06( 5.89%) 42. (0.00071) RY*( 1) F 3 s( 67.19%)p 0.25( 16.58%)d 0.24( 16.23%) 0.0000 0.0010 0.8190 0.0342 0.0000 0.0000 -0.0016 -0.4041 0.0065 -0.0501 0.0000 0.0000 0.2330 0.2658 0.1933 43. (0.00023) RY*( 2) F 3 s( 3.51%)p22.01( 77.31%)d 5.46( 19.17%) 0.0000 -0.0019 0.1036 0.1562 0.0000 0.0000 0.0053 -0.2188 -0.0082 0.8516 0.0000 0.0000 -0.3673 -0.0160 -0.2379 44. (0.00023) RY*( 3) F 3 s( 0.00%)p 1.00( 16.04%)d 5.23( 83.96%) 0.0000 0.0000 0.0000 0.0000 0.0214 0.4000 0.0000 0.0000 0.0000 0.0000 0.9154 -0.0403 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 82.83%)d 0.21( 17.17%) 46. (0.00004) RY*( 5) F 3 s( 4.70%)p 1.24( 5.82%)d19.02( 89.48%) 47. (0.00003) RY*( 6) F 3 s( 2.47%)p 8.92( 22.01%)d30.62( 75.53%) 48. (0.00003) RY*( 7) F 3 s( 74.64%)p 0.27( 19.81%)d 0.07( 5.55%) 49. (0.00000) RY*( 8) F 3 s( 44.90%)p 1.19( 53.26%)d 0.04( 1.85%) 50. (0.00001) RY*( 9) F 3 s( 0.00%)p 1.00( 1.18%)d83.79( 98.82%) 51. (0.00000) RY*(10) F 3 s( 2.60%)p 2.08( 5.41%)d35.42( 91.99%) 52. (0.00071) RY*( 1) F 4 s( 67.19%)p 0.25( 16.58%)d 0.24( 16.23%) 0.0000 0.0010 0.8190 0.0342 0.0000 0.0000 0.0016 0.4041 0.0065 -0.0501 0.0000 0.0000 -0.2330 0.2658 0.1933 53. (0.00023) RY*( 2) F 4 s( 3.51%)p22.01( 77.31%)d 5.46( 19.17%) 0.0000 -0.0019 0.1036 0.1562 0.0000 0.0000 -0.0053 0.2188 -0.0082 0.8516 0.0000 0.0000 0.3673 -0.0160 -0.2379 54. (0.00023) RY*( 3) F 4 s( 0.00%)p 1.00( 16.04%)d 5.23( 83.96%) 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.4000 0.0000 0.0000 0.0000 0.0000 0.9154 0.0403 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 82.83%)d 0.21( 17.17%) 56. (0.00004) RY*( 5) F 4 s( 4.70%)p 1.24( 5.82%)d19.02( 89.48%) 57. (0.00003) RY*( 6) F 4 s( 2.47%)p 8.92( 22.01%)d30.62( 75.53%) 58. (0.00003) RY*( 7) F 4 s( 74.64%)p 0.27( 19.81%)d 0.07( 5.55%) 59. (0.00000) RY*( 8) F 4 s( 44.90%)p 1.19( 53.26%)d 0.04( 1.85%) 60. (0.00001) RY*( 9) F 4 s( 0.00%)p 1.00( 1.18%)d83.79( 98.82%) 61. (0.00000) RY*(10) F 4 s( 2.60%)p 2.08( 5.41%)d35.42( 91.99%) 62. (0.14064) BD*( 1)Cl 1 - F 2 ( 68.71%) 0.8289*Cl 1 s( 7.29%)p11.01( 80.19%)d 1.72( 12.52%) 0.0000 0.0000 0.2678 0.0339 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8794 0.1688 0.0000 0.0000 0.0000 0.2101 0.2847 ( 31.29%) -0.5594* F 2 s( 9.10%)p 9.97( 90.70%)d 0.02( 0.20%) 0.0000 0.3016 0.0018 -0.0027 0.0000 0.0000 0.0000 0.0000 0.9524 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0444 63. (0.17184) BD*( 1)Cl 1 - F 3 ( 80.95%) 0.8997*Cl 1 s( 7.82%)p 7.57( 59.16%)d 4.22( 33.02%) 0.0000 0.0000 -0.1006 0.2609 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.7050 0.0523 0.0000 0.2391 0.1863 0.0000 0.0000 0.0172 0.4447 0.3636 ( 19.05%) -0.4364* F 3 s( 8.71%)p10.47( 91.16%)d 0.02( 0.13%) 0.0000 -0.2949 -0.0102 0.0017 0.0000 0.0000 0.9493 0.0027 0.1023 -0.0007 0.0000 0.0000 -0.0054 0.0313 0.0178 64. (0.17184) BD*( 1)Cl 1 - F 4 ( 80.95%) 0.8997*Cl 1 s( 7.82%)p 7.57( 59.16%)d 4.22( 33.02%) 0.0000 0.0000 0.1006 -0.2609 0.0025 0.0000 0.0000 0.0000 0.0000 -0.7050 0.0523 0.0000 -0.2391 -0.1863 0.0000 0.0000 0.0172 -0.4447 -0.3636 ( 19.05%) -0.4364* F 4 s( 8.71%)p10.47( 91.16%)d 0.02( 0.13%) 0.0000 0.2949 0.0102 -0.0017 0.0000 0.0000 0.9493 0.0027 -0.1023 0.0007 0.0000 0.0000 -0.0054 -0.0313 -0.0178 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 90.0 56.9 270.0 146.9 96.1 270.0 6.1 3. BD ( 1)Cl 1 - F 4 90.0 270.0 56.9 90.0 146.9 96.1 90.0 6.1 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 3.5 270.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 3.5 90.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 90.0 56.9 270.0 146.9 96.1 270.0 6.1 64. BD*( 1)Cl 1 - F 4 90.0 270.0 56.9 90.0 146.9 96.1 90.0 6.1 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)Cl 1 - F 2 / 29. RY*( 7)Cl 1 1.98 1.36 0.047 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 1.76 0.82 0.034 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 35.67 0.99 0.172 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 35.67 0.99 0.172 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.88 1.15 0.053 2. BD ( 1)Cl 1 - F 3 / 56. RY*( 5) F 4 0.64 2.84 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 25.64 0.61 0.112 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 5.38 0.78 0.058 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.23 0.78 0.234 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.88 1.15 0.053 3. BD ( 1)Cl 1 - F 4 / 46. RY*( 5) F 3 0.64 2.84 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 25.64 0.61 0.112 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.23 0.78 0.234 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 5.38 0.78 0.058 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.72 24.75 0.192 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.72 24.75 0.192 12. LP ( 1)Cl 1 / 34. RY*( 3) F 2 0.52 2.14 0.030 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 0.55 2.63 0.034 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 0.55 2.63 0.034 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 0.77 0.92 0.025 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.17 1.42 0.038 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.17 1.42 0.038 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 3.57 1.18 0.058 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 3.27 1.20 0.056 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 3.72 0.67 0.046 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 3.72 0.67 0.046 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.66 1.64 0.029 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 6.08 1.33 0.084 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.72 1.13 0.050 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.81 1.13 0.051 19. LP ( 3) F 3 / 24. RY*( 2)Cl 1 0.56 0.83 0.019 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 5.03 0.43 0.042 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.47 0.61 0.036 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.66 1.64 0.029 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 6.08 1.33 0.084 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.72 1.13 0.050 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.81 1.13 0.051 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 0.56 0.83 0.019 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 5.03 0.43 0.042 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.47 0.61 0.036 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 3.70 0.39 0.124 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 1.73 0.54 0.103 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 39.63 0.18 0.188 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 39.63 0.18 0.188 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 8.56 0.37 0.171 63. BD*( 1)Cl 1 - F 3 / 46. RY*( 5) F 3 1.23 2.06 0.154 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.81 1.54 0.107 63. BD*( 1)Cl 1 - F 3 / 56. RY*( 5) F 4 0.63 2.06 0.110 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 8.56 0.37 0.171 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.81 1.54 0.107 64. BD*( 1)Cl 1 - F 4 / 46. RY*( 5) F 3 0.63 2.06 0.110 64. BD*( 1)Cl 1 - F 4 / 56. RY*( 5) F 4 1.23 2.06 0.154 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.92787 -0.80390 63(g),64(g),29(g),62(g) 2. BD ( 1)Cl 1 - F 3 1.86586 -0.59128 64(g),62(g),63(g),29(g) 56(v) 3. BD ( 1)Cl 1 - F 4 1.86586 -0.59128 63(g),62(g),64(g),29(g) 46(v) 4. CR ( 1)Cl 1 2.00000 -100.45107 5. CR ( 2)Cl 1 1.99997 -10.94388 6. CR ( 3)Cl 1 2.00000 -7.42814 7. CR ( 4)Cl 1 1.99998 -7.44557 8. CR ( 5)Cl 1 1.99998 -7.44429 9. CR ( 1) F 2 1.99998 -24.63166 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.55531 64(v) 11. CR ( 1) F 4 1.99999 -24.55531 63(v) 12. LP ( 1)Cl 1 1.99917 -0.44238 34(v) 13. LP ( 2)Cl 1 1.99902 -0.90064 62(g),42(v),52(v) 14. LP ( 1) F 2 1.99926 -1.23334 63(v),64(v) 15. LP ( 2) F 2 1.99516 -0.48067 26(v) 16. LP ( 3) F 2 1.96467 -0.47834 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99923 -1.13537 64(v),27(v) 18. LP ( 2) F 3 1.99582 -0.40078 25(v) 19. LP ( 3) F 3 1.93215 -0.41743 62(v),23(v),64(v),24(v) 20. LP ( 1) F 4 1.99923 -1.13537 63(v),27(v) 21. LP ( 2) F 4 1.99582 -0.40078 25(v) 22. LP ( 3) F 4 1.93215 -0.41743 62(v),23(v),63(v),24(v) 23. RY*( 1)Cl 1 0.01325 0.71706 24. RY*( 2)Cl 1 0.01139 0.41027 25. RY*( 3)Cl 1 0.00793 0.72957 26. RY*( 4)Cl 1 0.00485 0.69869 27. RY*( 5)Cl 1 0.00176 0.50445 28. RY*( 6)Cl 1 0.00048 0.84432 29. RY*( 7)Cl 1 0.00019 0.55897 30. RY*( 8)Cl 1 0.00020 0.40984 31. RY*( 9)Cl 1 0.00000 4.13572 32. RY*( 1) F 2 0.00075 1.47111 33. RY*( 2) F 2 0.00044 1.89474 34. RY*( 3) F 2 0.00040 1.69568 35. RY*( 4) F 2 0.00008 1.63327 36. RY*( 5) F 2 0.00004 1.77460 37. RY*( 6) F 2 0.00004 1.76766 38. RY*( 7) F 2 0.00003 2.19883 39. RY*( 8) F 2 0.00000 1.44076 40. RY*( 9) F 2 0.00000 1.33482 41. RY*( 10) F 2 0.00000 3.46976 42. RY*( 1) F 3 0.00071 1.73094 43. RY*( 2) F 3 0.00023 1.50972 44. RY*( 3) F 3 0.00023 1.73580 45. RY*( 4) F 3 0.00007 1.37800 46. RY*( 5) F 3 0.00004 2.25107 47. RY*( 6) F 3 0.00003 1.77653 48. RY*( 7) F 3 0.00003 2.35319 49. RY*( 8) F 3 0.00000 2.66851 50. RY*( 9) F 3 0.00001 1.83141 51. RY*( 10) F 3 0.00000 1.83577 52. RY*( 1) F 4 0.00071 1.73094 53. RY*( 2) F 4 0.00023 1.50972 54. RY*( 3) F 4 0.00023 1.73580 55. RY*( 4) F 4 0.00007 1.37800 56. RY*( 5) F 4 0.00004 2.25107 57. RY*( 6) F 4 0.00003 1.77653 58. RY*( 7) F 4 0.00003 2.35319 59. RY*( 8) F 4 0.00000 2.66851 60. RY*( 9) F 4 0.00001 1.83141 61. RY*( 10) F 4 0.00000 1.83577 62. BD*( 1)Cl 1 - F 2 0.14064 0.01547 63(g),64(g),24(g),29(g) 63. BD*( 1)Cl 1 - F 3 0.17184 0.19052 64(g),62(g),29(g),46(g) 52(v),56(v) 64. BD*( 1)Cl 1 - F 4 0.17184 0.19052 63(g),62(g),29(g),56(g) 42(v),46(v) ------------------------------- Total Lewis 43.47116 ( 98.7981%) Valence non-Lewis 0.48432 ( 1.1007%) Rydberg non-Lewis 0.04453 ( 0.1012%) ------------------------------- Total unit 1 44.00000 (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 17 -0.040036327 0.000000000 0.000000000 2 9 0.028528004 0.000000000 0.000000000 3 9 0.005754162 0.000000000 0.016798460 4 9 0.005754162 0.000000000 -0.016798460 ------------------------------------------------------------------- Cartesian Forces: Max 0.040036327 RMS 0.015935683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028528004 RMS 0.014166402 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.51606 R2 0.00000 0.36132 R3 0.00000 0.00000 0.36132 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.00396 A4 0.00000 0.00396 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00339 0.08598 0.25000 0.36132 0.36132 Eigenvalues --- 0.51606 RFO step: Lambda=-5.58069716D-03 EMin= 3.38541336D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07102990 RMS(Int)= 0.00359012 Iteration 2 RMS(Cart)= 0.00384159 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.08D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01978 0.02853 0.00000 0.05469 0.05469 3.07447 R2 3.20875 0.01680 0.00000 0.04578 0.04578 3.25454 R3 3.20875 0.01680 0.00000 0.04578 0.04578 3.25454 A1 1.57080 -0.00615 0.00000 -0.06722 -0.06722 1.50357 A2 1.57080 -0.00615 0.00000 -0.06722 -0.06722 1.50357 A3 3.14159 -0.01231 0.00000 -0.13444 -0.13444 3.00715 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028528 0.000450 NO RMS Force 0.014166 0.000300 NO Maximum Displacement 0.122978 0.001800 NO RMS Displacement 0.071618 0.001200 NO Predicted change in Energy=-2.886050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.199482 -0.052435 0.411511 2 9 0 0.427458 -0.052435 0.411511 3 9 0 -1.083798 -0.052435 2.129850 4 9 0 -1.083798 -0.052435 -1.306827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.626940 0.000000 3 F 1.722228 2.288358 0.000000 4 F 1.722228 2.288358 3.436677 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.380108 2 9 0 0.000000 0.000000 -1.246832 3 9 0 0.000000 1.718338 0.264424 4 9 0 0.000000 -1.718338 0.264424 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5699477 4.5045630 3.3819275 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.7216067154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.16D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\1st year\Gaussian\ClF3_2.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=3089830. 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) = -759.464799493 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0044 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 17 -0.008792570 0.000000000 0.000000000 2 9 0.014201705 0.000000000 0.000000000 3 9 -0.002704568 0.000000000 0.003480148 4 9 -0.002704568 0.000000000 -0.003480148 ------------------------------------------------------------------- Cartesian Forces: Max 0.014201705 RMS 0.005146600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014201705 RMS 0.005958795 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.69D-03 DEPred=-2.89D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5557D-01 Trust test= 9.32D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40374 R2 -0.05318 0.34208 R3 -0.05318 -0.01924 0.34208 A1 0.06489 0.02979 0.02979 0.21266 A2 0.06489 0.02979 0.02979 -0.03734 0.21266 A3 -0.04344 -0.04196 -0.04196 0.02847 0.02847 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.06416 A4 0.00000 0.00396 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.13751 0.25000 0.27795 0.36132 Eigenvalues --- 0.45028 RFO step: Lambda=-1.05990680D-03 EMin= 3.35716779D-03 Quartic linear search produced a step of -0.03540. Iteration 1 RMS(Cart)= 0.03445721 RMS(Int)= 0.00039367 Iteration 2 RMS(Cart)= 0.00041988 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.85D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07447 0.01420 -0.00194 0.03942 0.03748 3.11195 R2 3.25454 0.00329 -0.00162 0.01957 0.01795 3.27249 R3 3.25454 0.00329 -0.00162 0.01957 0.01795 3.27249 A1 1.50357 0.00318 0.00238 0.01945 0.02183 1.52540 A2 1.50357 0.00318 0.00238 0.01945 0.02183 1.52540 A3 3.00715 0.00636 0.00476 0.03889 0.04365 3.05080 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014202 0.000450 NO RMS Force 0.005959 0.000300 NO Maximum Displacement 0.063166 0.001800 NO RMS Displacement 0.034566 0.001200 NO Predicted change in Energy=-5.360366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.185891 -0.052435 0.411511 2 9 0 0.460884 -0.052435 0.411511 3 9 0 -1.107307 -0.052435 2.141454 4 9 0 -1.107307 -0.052435 -1.318431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.646775 0.000000 3 F 1.731727 2.334935 0.000000 4 F 1.731727 2.334935 3.459885 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.368988 2 9 0 0.000000 0.000000 -1.277786 3 9 0 0.000000 1.729943 0.290404 4 9 0 0.000000 -1.729943 0.290404 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9638495 4.4443339 3.3096892 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.7755378223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.15D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\1st year\Gaussian\ClF3_2.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=3089830. 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) = -759.465296036 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0044 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 17 -0.002513127 0.000000000 0.000000000 2 9 0.001680764 0.000000000 0.000000000 3 9 0.000416181 0.000000000 -0.001118173 4 9 0.000416181 0.000000000 0.001118173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513127 RMS 0.000999492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680764 RMS 0.000921306 Search for a local minimum. Step number 3 out of a maximum of 20 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 DE= -4.97D-04 DEPred=-5.36D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 8.4853D-01 2.1017D-01 Trust test= 9.26D-01 RLast= 7.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34573 R2 -0.04919 0.35454 R3 -0.04919 -0.00678 0.35454 A1 -0.01791 0.00398 0.00398 0.17264 A2 -0.01791 0.00398 0.00398 -0.07736 0.17264 A3 0.04833 -0.00419 -0.00419 0.04899 0.04899 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.08201 A4 0.00000 0.00396 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.14822 0.25000 0.27953 0.36132 Eigenvalues --- 0.41749 RFO step: Lambda=-2.33808052D-05 EMin= 3.37007428D-03 Quartic linear search produced a step of -0.04212. Iteration 1 RMS(Cart)= 0.00399726 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00001205 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.49D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11195 0.00168 -0.00158 0.00630 0.00472 3.11668 R2 3.27249 -0.00110 -0.00076 -0.00178 -0.00253 3.26996 R3 3.27249 -0.00110 -0.00076 -0.00178 -0.00253 3.26996 A1 1.52540 -0.00051 -0.00092 -0.00286 -0.00378 1.52162 A2 1.52540 -0.00051 -0.00092 -0.00286 -0.00378 1.52162 A3 3.05080 -0.00102 -0.00184 -0.00572 -0.00756 3.04325 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.007295 0.001800 NO RMS Displacement 0.003998 0.001200 NO Predicted change in Energy=-1.236764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.189751 -0.052435 0.411511 2 9 0 0.459523 -0.052435 0.411511 3 9 0 -1.104696 -0.052435 2.139806 4 9 0 -1.104696 -0.052435 -1.316783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.649274 0.000000 3 F 1.730386 2.331048 0.000000 4 F 1.730386 2.331048 3.456589 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.372147 2 9 0 0.000000 0.000000 -1.277128 3 9 0 0.000000 1.728295 0.287092 4 9 0 0.000000 -1.728295 0.287092 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9714445 4.4528143 3.3148861 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8464995445 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.15D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\1st year\Gaussian\ClF3_2.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.465312790 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0044 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 17 -0.000838427 0.000000000 0.000000000 2 9 0.000814338 0.000000000 0.000000000 3 9 0.000012045 0.000000000 -0.000686328 4 9 0.000012045 0.000000000 0.000686328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838427 RMS 0.000438605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814338 RMS 0.000449482 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.68D-05 DEPred=-1.24D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2976D-02 Trust test= 1.35D+00 RLast= 1.10D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27721 R2 0.00593 0.31722 R3 0.00593 -0.04411 0.31722 A1 0.01426 -0.00505 -0.00505 0.15143 A2 0.01426 -0.00505 -0.00505 -0.09857 0.15143 A3 0.04038 -0.02810 -0.02810 0.04660 0.04660 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.11893 A4 0.00000 0.00396 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.00337 0.13323 0.25000 0.28230 0.29384 Eigenvalues --- 0.36132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.32989692D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50910 -0.50910 Iteration 1 RMS(Cart)= 0.00185347 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.26D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11668 0.00081 0.00240 0.00109 0.00350 3.12017 R2 3.26996 -0.00068 -0.00129 -0.00156 -0.00285 3.26710 R3 3.26996 -0.00068 -0.00129 -0.00156 -0.00285 3.26710 A1 1.52162 -0.00005 -0.00192 0.00081 -0.00111 1.52051 A2 1.52162 -0.00005 -0.00192 0.00081 -0.00111 1.52051 A3 3.04325 -0.00010 -0.00385 0.00163 -0.00222 3.04102 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-3.544650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.191136 -0.052435 0.411511 2 9 0 0.459990 -0.052435 0.411511 3 9 0 -1.104237 -0.052435 2.138202 4 9 0 -1.104237 -0.052435 -1.315180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651125 0.000000 3 F 1.728876 2.329864 0.000000 4 F 1.728876 2.329864 3.453382 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373280 2 9 0 0.000000 0.000000 -1.277846 3 9 0 0.000000 1.726691 0.286381 4 9 0 0.000000 -1.726691 0.286381 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9551899 4.4610888 3.3184042 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9034046188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\1st year\Gaussian\ClF3_2.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.465316735 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0044 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 17 0.000007526 0.000000000 0.000000000 2 9 0.000103307 0.000000000 0.000000000 3 9 -0.000055417 0.000000000 -0.000136266 4 9 -0.000055417 0.000000000 0.000136266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136266 RMS 0.000067087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138879 RMS 0.000090818 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.95D-06 DEPred=-3.54D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-03 DXNew= 8.4853D-01 1.7980D-02 Trust test= 1.11D+00 RLast= 5.99D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26499 R2 0.02284 0.29507 R3 0.02284 -0.06625 0.29507 A1 0.01400 -0.00211 -0.00211 0.15244 A2 0.01400 -0.00211 -0.00211 -0.09756 0.15244 A3 0.02445 -0.01005 -0.01005 0.04626 0.04626 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.11053 A4 0.00000 0.00396 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00337 0.13971 0.22059 0.25000 0.28716 Eigenvalues --- 0.36132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.41177202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40585 -0.61300 0.20714 Iteration 1 RMS(Cart)= 0.00056122 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.88D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12017 0.00010 0.00044 -0.00002 0.00042 3.12060 R2 3.26710 -0.00014 -0.00063 -0.00001 -0.00064 3.26646 R3 3.26710 -0.00014 -0.00063 -0.00001 -0.00064 3.26646 A1 1.52051 0.00005 0.00033 0.00000 0.00033 1.52084 A2 1.52051 0.00005 0.00033 0.00000 0.00033 1.52084 A3 3.04102 0.00011 0.00066 -0.00001 0.00066 3.04168 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000870 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.497519D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6511 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7289 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7289 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.1189 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 87.1189 -DE/DX = 0.0001 ! ! A3 L(3,1,4,2,-1) 174.2378 -DE/DX = 0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.191136 -0.052435 0.411511 2 9 0 0.459990 -0.052435 0.411511 3 9 0 -1.104237 -0.052435 2.138202 4 9 0 -1.104237 -0.052435 -1.315180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651125 0.000000 3 F 1.728876 2.329864 0.000000 4 F 1.728876 2.329864 3.453382 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373280 2 9 0 0.000000 0.000000 -1.277846 3 9 0 0.000000 1.726691 0.286381 4 9 0 0.000000 -1.726691 0.286381 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9551899 4.4610888 3.3184042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79319 -24.77826 -24.69686 -24.69685 -9.68449 Alpha occ. eigenvalues -- -7.45031 -7.44828 -7.43169 -1.28172 -1.17359 Alpha occ. eigenvalues -- -1.17131 -0.89012 -0.59479 -0.58886 -0.53823 Alpha occ. eigenvalues -- -0.47546 -0.43664 -0.41258 -0.40886 -0.39194 Alpha occ. eigenvalues -- -0.37437 -0.33460 Alpha virt. eigenvalues -- -0.15077 -0.05218 0.28393 0.34768 0.38094 Alpha virt. eigenvalues -- 0.39093 0.59830 0.64046 0.65983 0.77361 Alpha virt. eigenvalues -- 0.80430 1.06257 1.12233 1.12573 1.16584 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24920 1.25823 1.36179 Alpha virt. eigenvalues -- 1.47523 1.54908 1.78123 1.78283 1.78349 Alpha virt. eigenvalues -- 1.81989 1.82390 1.84529 1.84909 1.87471 Alpha virt. eigenvalues -- 1.89373 1.92718 1.94211 1.95008 1.99887 Alpha virt. eigenvalues -- 2.21512 2.32054 2.60826 3.64113 3.81013 Alpha virt. eigenvalues -- 4.20871 4.30345 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O 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0.00000 0.00000 46 4ZZ 0.00000 0.00006 -0.00002 0.00000 0.00000 47 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00029 0.00001 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00019 -0.00004 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00048 -0.00069 0.00000 0.00000 54 2PZ 0.00000 -0.00006 -0.00076 0.00000 0.00001 55 3S 0.00000 -0.00100 0.00055 -0.00001 0.00001 56 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00363 -0.00477 -0.00001 0.00011 58 3PZ 0.00000 0.00112 -0.00476 -0.00001 0.00021 59 4XX 0.00000 -0.00005 -0.00001 0.00000 0.00000 60 4YY 0.00000 -0.00027 -0.00022 0.00000 0.00000 61 4ZZ 0.00000 0.00006 -0.00002 0.00000 0.00000 62 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00029 0.00001 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00539 32 4XY 0.00000 0.00004 33 4XZ 0.00000 0.00000 0.00153 34 4YZ 0.00000 0.00000 0.00000 0.00162 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00001 0.00000 0.00000 0.00001 0.00000 40 3S -0.00004 0.00000 0.00000 -0.00003 -0.04133 41 3PX 0.00000 0.00004 -0.00002 0.00000 0.00000 42 3PY -0.00015 0.00000 0.00000 0.00009 0.00000 43 3PZ -0.00019 0.00000 0.00000 0.00029 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00056 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00001 0.00000 0.00000 0.00001 0.00000 55 3S -0.00004 0.00000 0.00000 -0.00003 0.00000 56 3PX 0.00000 0.00004 -0.00002 0.00000 0.00000 57 3PY -0.00015 0.00000 0.00000 0.00009 0.00000 58 3PZ -0.00019 0.00000 0.00000 0.00029 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.00000 0.88667 38 2PY 0.00000 0.00000 0.63621 39 2PZ 0.00000 0.00000 0.00000 0.84676 40 3S 0.45236 0.00000 0.00000 0.00000 0.66095 41 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.22864 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.30316 0.00000 44 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 45 4YY 0.00780 0.00000 0.00000 0.00000 0.00961 46 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00127 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00001 0.00000 0.00011 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 3PX 0.46617 42 3PY 0.00000 0.33202 43 3PZ 0.00000 0.00000 0.43583 44 4XX 0.00000 0.00000 0.00000 0.00033 45 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 46 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00011 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00088 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 4ZZ 0.00036 47 4XY 0.00000 0.00107 48 4XZ 0.00000 0.00000 0.00002 49 4YZ 0.00000 0.00000 0.00000 0.00113 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00056 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 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 51 52 53 54 55 51 2S 0.55163 52 2PX 0.00000 0.88667 53 2PY 0.00000 0.00000 0.63621 54 2PZ 0.00000 0.00000 0.00000 0.84676 55 3S 0.45236 0.00000 0.00000 0.00000 0.66095 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.22864 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.30316 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00780 0.00000 0.00000 0.00000 0.00961 61 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00127 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 56 57 58 59 60 56 3PX 0.46617 57 3PY 0.00000 0.33202 58 3PZ 0.00000 0.00000 0.43583 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 61 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 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 61 62 63 64 61 4ZZ 0.00036 62 4XY 0.00000 0.00107 63 4XZ 0.00000 0.00000 0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98700 5 2PZ 1.98761 6 3S 1.61551 7 3PX 1.52676 8 3PY 0.78928 9 3PZ 0.81272 10 4S 0.38571 11 4PX 0.48727 12 4PY 0.07876 13 4PZ 0.17997 14 5XX -0.01420 15 5YY 0.03835 16 5ZZ 0.03145 17 5XY 0.01963 18 5XZ 0.01261 19 5YZ 0.03082 20 2 F 1S 1.99343 21 2S 0.97290 22 2PX 1.23282 23 2PY 1.21661 24 2PZ 0.79005 25 3S 0.97701 26 3PX 0.75041 27 3PY 0.74194 28 3PZ 0.52094 29 4XX 0.00527 30 4YY 0.00574 31 4ZZ 0.04391 32 4XY 0.00013 33 4XZ 0.00430 34 4YZ 0.00402 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20619 38 2PY 0.89378 39 2PZ 1.15615 40 3S 1.00765 41 3PX 0.77659 42 3PY 0.60480 43 3PZ 0.75827 44 4XX 0.00224 45 4YY 0.03398 46 4ZZ 0.00392 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20619 53 2PY 0.89378 54 2PZ 1.15615 55 3S 1.00765 56 3PX 0.77659 57 3PY 0.60480 58 3PZ 0.75827 59 4XX 0.00224 60 4YY 0.03398 61 4ZZ 0.00392 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.777981 0.095272 0.039387 0.039387 2 F 0.095272 9.205329 -0.020559 -0.020559 3 F 0.039387 -0.020559 9.374308 0.001109 4 F 0.039387 -0.020559 0.001109 9.374308 Mulliken charges: 1 1 Cl 1.047974 2 F -0.259484 3 F -0.394245 4 F -0.394245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047974 2 F -0.259484 3 F -0.394245 4 F -0.394245 Electronic spatial extent (au): = 318.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8395 Tot= 0.8395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4524 YY= -31.8602 ZZ= -24.7889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9147 YY= -4.4930 ZZ= 2.5783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7185 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2134 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7202 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4461 YYYY= -202.8986 ZZZZ= -72.1357 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8232 XXZZ= -15.9362 YYZZ= -44.7773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919034046188D+02 E-N=-2.190430327277D+03 KE= 7.561122201885D+02 Symmetry A1 KE= 5.483923160969D+02 Symmetry A2 KE= 6.290457827726D+00 Symmetry B1 KE= 5.968515543695D+01 Symmetry B2 KE= 1.417442908270D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793189 136.910369 2 (A1)--O -24.778259 37.085288 3 (A1)--O -24.696856 37.086213 4 (B2)--O -24.696855 37.081999 5 (A1)--O -9.684486 21.571913 6 (B2)--O -7.450306 20.540525 7 (A1)--O -7.448285 20.546505 8 (B1)--O -7.431688 20.575530 9 (A1)--O -1.281717 3.489032 10 (A1)--O -1.173594 3.849041 11 (B2)--O -1.171311 3.746346 12 (A1)--O -0.890122 4.003683 13 (A1)--O -0.594795 2.996528 14 (B2)--O -0.588864 3.012694 15 (B1)--O -0.538230 2.574315 16 (B2)--O -0.475455 3.096508 17 (B1)--O -0.436642 3.207148 18 (A1)--O -0.412576 3.174909 19 (A2)--O -0.408864 3.145229 20 (B2)--O -0.391943 3.394074 21 (A1)--O -0.374367 3.482678 22 (B1)--O -0.334597 3.485585 23 (A1)--V -0.150766 3.927471 24 (B2)--V -0.052176 4.418438 25 (A1)--V 0.283929 1.864686 26 (A1)--V 0.347684 2.483756 27 (B1)--V 0.380942 2.431856 28 (B2)--V 0.390925 2.033809 29 (B2)--V 0.598297 3.038923 30 (A2)--V 0.640462 2.837114 31 (B1)--V 0.659834 2.820229 32 (A1)--V 0.773610 2.856929 33 (A1)--V 0.804302 3.277732 34 (A1)--V 1.062568 3.376760 35 (A1)--V 1.122329 4.019938 36 (B2)--V 1.125725 4.183299 37 (B2)--V 1.165838 3.787629 38 (B1)--V 1.207751 4.415529 39 (A2)--V 1.237107 4.401406 40 (A1)--V 1.249196 4.361703 41 (B1)--V 1.258227 4.580107 42 (B2)--V 1.361787 4.415339 43 (A1)--V 1.475226 3.217296 44 (A1)--V 1.549077 3.280918 45 (A2)--V 1.781225 2.794314 46 (B2)--V 1.782830 2.999073 47 (A1)--V 1.783490 2.900061 48 (B1)--V 1.819885 2.904999 49 (B2)--V 1.823901 3.353063 50 (B1)--V 1.845289 2.816946 51 (A2)--V 1.849087 2.821624 52 (A1)--V 1.874713 2.916833 53 (B1)--V 1.893729 3.110170 54 (B2)--V 1.927180 3.158978 55 (A2)--V 1.942110 3.116045 56 (A1)--V 1.950080 3.246877 57 (B2)--V 1.998871 3.366125 58 (B2)--V 2.215117 5.163009 59 (A1)--V 2.320543 5.616312 60 (A1)--V 2.608259 5.196962 61 (A1)--V 3.641126 10.744001 62 (A1)--V 3.810131 11.116243 63 (B2)--V 4.208709 12.137791 64 (A1)--V 4.303449 14.258827 Total kinetic energy from orbitals= 7.561122201886D+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: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75544 2 Cl 1 S Cor( 2S) 1.99998 -10.65352 3 Cl 1 S Val( 3S) 1.89516 -0.93776 4 Cl 1 S Ryd( 4S) 0.01296 0.38911 5 Cl 1 S Ryd( 5S) 0.00001 4.15147 6 Cl 1 px Cor( 2p) 2.00000 -7.43020 7 Cl 1 px Val( 3p) 1.99694 -0.44423 8 Cl 1 px Ryd( 4p) 0.00245 0.38480 9 Cl 1 py Cor( 2p) 1.99998 -7.44717 10 Cl 1 py Val( 3p) 0.84487 -0.34304 11 Cl 1 py Ryd( 4p) 0.00509 0.50424 12 Cl 1 pz Cor( 2p) 1.99998 -7.44583 13 Cl 1 pz Val( 3p) 0.95294 -0.38550 14 Cl 1 pz Ryd( 4p) 0.00756 0.41601 15 Cl 1 dxy Ryd( 3d) 0.00686 0.72585 16 Cl 1 dxz Ryd( 3d) 0.00397 0.71783 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.01946 0.81773 19 Cl 1 dz2 Ryd( 3d) 0.01563 0.82290 20 F 2 S Cor( 1S) 1.99998 -24.62899 21 F 2 S Val( 2S) 1.95234 -1.31295 22 F 2 S Ryd( 3S) 0.00024 1.66252 23 F 2 S Ryd( 4S) 0.00001 3.43107 24 F 2 px Val( 2p) 1.99487 -0.46612 25 F 2 px Ryd( 3p) 0.00005 1.19196 26 F 2 py Val( 2p) 1.97083 -0.46363 27 F 2 py Ryd( 3p) 0.00063 1.25213 28 F 2 pz Val( 2p) 1.39077 -0.46686 29 F 2 pz Ryd( 3p) 0.00012 1.56718 30 F 2 dxy Ryd( 3d) 0.00003 1.78852 31 F 2 dxz Ryd( 3d) 0.00161 1.82729 32 F 2 dyz Ryd( 3d) 0.00174 1.84443 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81318 34 F 2 dz2 Ryd( 3d) 0.00254 2.16869 35 F 3 S Cor( 1S) 1.99999 -24.56096 36 F 3 S Val( 2S) 1.96196 -1.23779 37 F 3 S Ryd( 3S) 0.00059 1.58148 38 F 3 S Ryd( 4S) 0.00002 3.65311 39 F 3 px Val( 2p) 1.99538 -0.39927 40 F 3 px Ryd( 3p) 0.00009 1.22999 41 F 3 py Val( 2p) 1.55633 -0.39973 42 F 3 py Ryd( 3p) 0.00018 1.61161 43 F 3 pz Val( 2p) 1.93526 -0.39794 44 F 3 pz Ryd( 3p) 0.00018 1.25887 45 F 3 dxy Ryd( 3d) 0.00113 1.86345 46 F 3 dxz Ryd( 3d) 0.00001 1.84079 47 F 3 dyz Ryd( 3d) 0.00123 1.87286 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06616 49 F 3 dz2 Ryd( 3d) 0.00053 1.92056 50 F 4 S Cor( 1S) 1.99999 -24.56096 51 F 4 S Val( 2S) 1.96196 -1.23779 52 F 4 S Ryd( 3S) 0.00059 1.58148 53 F 4 S Ryd( 4S) 0.00002 3.65311 54 F 4 px Val( 2p) 1.99538 -0.39927 55 F 4 px Ryd( 3p) 0.00009 1.22999 56 F 4 py Val( 2p) 1.55633 -0.39973 57 F 4 py Ryd( 3p) 0.00018 1.61161 58 F 4 pz Val( 2p) 1.93526 -0.39794 59 F 4 pz Ryd( 3p) 0.00018 1.25887 60 F 4 dxy Ryd( 3d) 0.00113 1.86345 61 F 4 dxz Ryd( 3d) 0.00001 1.84079 62 F 4 dyz Ryd( 3d) 0.00123 1.87286 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06616 64 F 4 dz2 Ryd( 3d) 0.00053 1.92056 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22451 9.99993 5.68992 0.08563 15.77549 F 2 -0.31581 1.99998 7.30881 0.00702 9.31581 F 3 -0.45435 1.99999 7.44893 0.00543 9.45435 F 4 -0.45435 1.99999 7.44893 0.00543 9.45435 ======================================================================= * Total * 0.00000 15.99990 27.89658 0.10352 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89658 ( 99.6307% of 28) Natural Minimal Basis 43.89648 ( 99.7647% of 44) Natural Rydberg Basis 0.10352 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45071 0.54929 8 3 0 11 2 3 0.14 2(2) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 3(1) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 4(2) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 5(1) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 6(2) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 7(1) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 8(2) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 9(1) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 10(2) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 11(1) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45081 ( 98.039% of 28) ================== ============================ Total Lewis 43.45071 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51269 ( 1.165% of 44) Rydberg non-Lewis 0.03660 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5649*Cl 1 s( 6.96%)p11.21( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2595 0.0479 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.1636 0.0000 0.0000 0.0000 0.2378 0.3055 ( 68.08%) 0.8251* F 2 s( 7.15%)p12.96( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85702) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4474*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 -0.1046 0.2384 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0187 0.4368 0.3752 ( 79.99%) 0.8944* F 3 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0346 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 3. (1.85702) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4474*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 0.1046 -0.2384 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2661 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3752 ( 79.99%) 0.8944* F 4 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0346 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 4. (2.00000) CR ( 1)Cl 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 5. (1.99998) CR ( 2)Cl 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 6. (2.00000) CR ( 3)Cl 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 7. (1.99998) CR ( 4)Cl 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 8. (1.99998) CR ( 5)Cl 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 9. (1.99998) CR ( 1) F 2 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 10. (1.99999) 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 11. (1.99999) CR ( 1) F 4 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. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2990 0.0157 0.0000 0.0000 0.0000 0.0251 0.0097 14. (1.99938) LP ( 1) F 2 s( 92.83%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2677 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99621) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97234) LP ( 3) F 2 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 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.46%)p 0.11( 9.54%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 0.0000 0.0000 0.2763 -0.0037 -0.1381 0.0003 0.0000 0.0000 0.0035 -0.0012 0.0000 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0011 0.0000 0.0000 0.0000 19. (1.93569) LP ( 3) F 3 s( 2.02%)p48.35( 97.92%)d 0.03( 0.06%) 0.0000 0.1423 -0.0008 -0.0004 0.0000 0.0000 0.0049 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0019 20. (1.99937) LP ( 1) F 4 s( 90.46%)p 0.11( 9.54%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 0.0000 0.0000 -0.2763 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 -0.0012 0.0000 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0011 0.0000 0.0000 0.0000 22. (1.93569) LP ( 3) F 4 s( 2.02%)p48.35( 97.92%)d 0.03( 0.06%) 0.0000 0.1423 -0.0008 -0.0004 0.0000 0.0000 -0.0049 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0019 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.60%)d61.53( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 24. (0.00812) RY*( 2)Cl 1 s( 21.49%)p 2.30( 49.41%)d 1.35( 29.10%) 0.0000 0.0000 0.0331 0.4624 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6942 0.0000 0.0000 0.0000 0.4041 -0.3573 25. (0.00686) RY*( 3)Cl 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 26. (0.00376) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0639 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1237 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.49%)p 0.79( 13.81%)d 3.93( 68.70%) 0.0000 0.0000 0.0092 0.4067 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.3716 0.0000 0.0000 0.0000 -0.5817 0.5904 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0944 0.0000 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.17%)p 0.59( 29.64%)d 0.40( 20.19%) 0.0000 0.0000 0.0094 0.7050 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.5416 0.0000 0.0000 0.0000 -0.2323 -0.3846 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8834 0.0000 0.0000 0.0000 0.0000 0.4685 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.56%)p 0.41( 27.24%)d 0.09( 6.19%) 0.0000 -0.0013 0.8148 0.0420 0.0000 0.0000 0.0000 0.0000 -0.0018 0.5220 0.0000 0.0000 0.0000 0.2488 0.0017 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.56%)d 6.38( 86.44%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3674 0.0000 0.0000 0.0000 0.0000 0.0000 0.9297 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.03%)d 3.54( 77.97%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.66%)p 0.16( 0.91%)d16.50( 93.43%) 38. (0.00002) RY*( 7) F 2 s( 11.03%)p 1.26( 13.88%)d 6.81( 75.10%) 39. (0.00000) RY*( 8) F 2 s( 31.18%)p 1.85( 57.58%)d 0.36( 11.23%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.51%)d 0.16( 13.49%) 41. (0.00000) RY*(10) F 2 s( 85.58%)p 0.01( 0.56%)d 0.16( 13.86%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 -0.0023 -0.3931 0.0071 -0.0903 0.0000 0.0000 0.2763 0.2476 0.1783 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.53%)d 4.00( 16.37%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0000 0.0045 -0.2111 -0.0067 0.8664 0.0000 0.0000 -0.3586 0.0527 -0.1798 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0207 0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 -0.0864 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 46. (0.00004) RY*( 5) F 3 s( 8.44%)p 4.16( 35.08%)d 6.69( 56.48%) 47. (0.00004) RY*( 6) F 3 s( 7.70%)p 1.07( 8.26%)d10.91( 84.04%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.62%)d60.60( 98.38%) 49. (0.00002) RY*( 8) F 3 s( 66.12%)p 0.05( 3.33%)d 0.46( 30.56%) 50. (0.00000) RY*( 9) F 3 s( 44.09%)p 1.19( 52.57%)d 0.08( 3.34%) 51. (0.00000) RY*(10) F 3 s( 2.78%)p 1.85( 5.15%)d33.13( 92.07%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 0.0023 0.3931 0.0071 -0.0903 0.0000 0.0000 -0.2763 0.2476 0.1783 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.41( 79.53%)d 4.00( 16.37%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0000 -0.0045 0.2111 -0.0067 0.8664 0.0000 0.0000 0.3586 0.0527 -0.1798 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 0.0864 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 56. (0.00004) RY*( 5) F 4 s( 8.44%)p 4.16( 35.08%)d 6.69( 56.48%) 57. (0.00004) RY*( 6) F 4 s( 7.70%)p 1.07( 8.26%)d10.91( 84.04%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.62%)d60.60( 98.38%) 59. (0.00002) RY*( 8) F 4 s( 66.12%)p 0.05( 3.33%)d 0.46( 30.56%) 60. (0.00000) RY*( 9) F 4 s( 44.09%)p 1.19( 52.57%)d 0.08( 3.34%) 61. (0.00000) RY*(10) F 4 s( 2.78%)p 1.85( 5.15%)d33.13( 92.07%) 62. (0.14910) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2595 0.0479 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.1636 0.0000 0.0000 0.0000 0.2378 0.3055 ( 31.92%) -0.5649* F 2 s( 7.15%)p12.96( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18179) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 -0.1046 0.2384 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0187 0.4368 0.3752 ( 20.01%) -0.4474* F 3 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0346 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 64. (0.18179) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 0.1046 -0.2384 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2661 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3752 ( 20.01%) -0.4474* F 4 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0346 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.2 92.0 270.0 4.8 3. BD ( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.2 92.0 90.0 4.8 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.2 92.0 270.0 4.8 64. BD*( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.2 92.0 90.0 4.8 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.88 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.74 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.27 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.89 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.70 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.74 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.27 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.70 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.89 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.37 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.37 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.86 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.86 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.54 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.54 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73353 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85702 -0.56965 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85702 -0.56965 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75544 5. CR ( 2)Cl 1 1.99998 -10.65350 6. CR ( 3)Cl 1 2.00000 -7.43020 7. CR ( 4)Cl 1 1.99998 -7.44717 8. CR ( 5)Cl 1 1.99998 -7.44582 9. CR ( 1) F 2 1.99998 -24.62900 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56100 64(v) 11. CR ( 1) F 4 1.99999 -24.56100 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44537 13. LP ( 2)Cl 1 1.99924 -0.90495 62(g) 14. LP ( 1) F 2 1.99938 -1.23969 63(v),64(v) 15. LP ( 2) F 2 1.99621 -0.46726 26(v) 16. LP ( 3) F 2 1.97234 -0.46479 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14697 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40010 25(v) 19. LP ( 3) F 3 1.93569 -0.41597 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14697 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40010 25(v) 22. LP ( 3) F 4 1.93569 -0.41597 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70239 24. RY*( 2)Cl 1 0.00812 0.42642 25. RY*( 3)Cl 1 0.00686 0.72585 26. RY*( 4)Cl 1 0.00376 0.70977 27. RY*( 5)Cl 1 0.00167 0.51661 28. RY*( 6)Cl 1 0.00045 0.83141 29. RY*( 7)Cl 1 0.00030 0.39400 30. RY*( 8)Cl 1 0.00015 0.51463 31. RY*( 9)Cl 1 0.00000 4.12437 32. RY*( 1) F 2 0.00077 1.45590 33. RY*( 2) F 2 0.00034 1.86165 34. RY*( 3) F 2 0.00032 1.70269 35. RY*( 4) F 2 0.00008 1.64182 36. RY*( 5) F 2 0.00003 1.78852 37. RY*( 6) F 2 0.00004 2.00082 38. RY*( 7) F 2 0.00002 1.87207 39. RY*( 8) F 2 0.00000 1.57672 40. RY*( 9) F 2 0.00000 1.31770 41. RY*( 10) F 2 0.00000 3.33235 42. RY*( 1) F 3 0.00063 1.68603 43. RY*( 2) F 3 0.00021 1.48728 44. RY*( 3) F 3 0.00020 1.74582 45. RY*( 4) F 3 0.00007 1.35837 46. RY*( 5) F 3 0.00004 1.70507 47. RY*( 6) F 3 0.00004 2.16630 48. RY*( 7) F 3 0.00001 1.83088 49. RY*( 8) F 3 0.00002 2.54172 50. RY*( 9) F 3 0.00000 2.54077 51. RY*( 10) F 3 0.00000 1.83920 52. RY*( 1) F 4 0.00063 1.68603 53. RY*( 2) F 4 0.00021 1.48728 54. RY*( 3) F 4 0.00020 1.74582 55. RY*( 4) F 4 0.00007 1.35837 56. RY*( 5) F 4 0.00004 1.70507 57. RY*( 6) F 4 0.00004 2.16630 58. RY*( 7) F 4 0.00001 1.83088 59. RY*( 8) F 4 0.00002 2.54172 60. RY*( 9) F 4 0.00000 2.54077 61. RY*( 10) F 4 0.00000 1.83920 62. BD*( 1)Cl 1 - F 2 0.14910 -0.00254 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18179 0.16333 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18179 0.16333 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51269 ( 1.1652%) Rydberg non-Lewis 0.03660 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|SW1816|23- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-1.1911356803, -0.05243516,0.41151122|F,0.4599896559,-0.05243516,0.41151122|F,-1.1042 369678,-0.05243516,2.1382021769|F,-1.1042369678,-0.05243516,-1.3151797 369||Version=EM64W-G09RevD.01|State=1-A1|HF=-759.4653167|RMSD=8.995e-0 09|RMSF=6.709e-005|Dipole=-0.3303035,0.,0.|Quadrupole=1.9169054,1.4235 494,-3.3404548,0.,0.,0.|PG=C02V [C2(F1Cl1),SGV(F2)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 18:08:15 2017. 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: "H:\1st year\Gaussian\ClF3_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-1.1911356803,-0.05243516,0.41151122 F,0,0.4599896559,-0.05243516,0.41151122 F,0,-1.1042369678,-0.05243516,2.1382021769 F,0,-1.1042369678,-0.05243516,-1.3151797369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6511 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7289 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7289 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1189 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1189 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.2378 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.191136 -0.052435 0.411511 2 9 0 0.459990 -0.052435 0.411511 3 9 0 -1.104237 -0.052435 2.138202 4 9 0 -1.104237 -0.052435 -1.315180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651125 0.000000 3 F 1.728876 2.329864 0.000000 4 F 1.728876 2.329864 3.453382 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373280 2 9 0 0.000000 0.000000 -1.277846 3 9 0 0.000000 1.726691 0.286381 4 9 0 0.000000 -1.726691 0.286381 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9551899 4.4610888 3.3184042 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9034046188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "H:\1st year\Gaussian\ClF3_2.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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.465316735 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=3056820. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.70D-15 8.33D-09 XBig12= 4.93D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.70D-15 8.33D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.70D-15 8.33D-09 XBig12= 1.51D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.69D-06 8.59D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.34D-08 3.11D-05. 7 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 2.01D-11 1.32D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.18D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.73D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79319 -24.77826 -24.69686 -24.69685 -9.68449 Alpha occ. eigenvalues -- -7.45031 -7.44828 -7.43169 -1.28172 -1.17359 Alpha occ. eigenvalues -- -1.17131 -0.89012 -0.59479 -0.58886 -0.53823 Alpha occ. eigenvalues -- -0.47546 -0.43664 -0.41258 -0.40886 -0.39194 Alpha occ. eigenvalues -- -0.37437 -0.33460 Alpha virt. eigenvalues -- -0.15077 -0.05218 0.28393 0.34768 0.38094 Alpha virt. eigenvalues -- 0.39093 0.59830 0.64046 0.65983 0.77361 Alpha virt. eigenvalues -- 0.80430 1.06257 1.12233 1.12573 1.16584 Alpha virt. eigenvalues -- 1.20775 1.23711 1.24920 1.25823 1.36179 Alpha virt. eigenvalues -- 1.47523 1.54908 1.78123 1.78283 1.78349 Alpha virt. eigenvalues -- 1.81989 1.82390 1.84529 1.84909 1.87471 Alpha virt. eigenvalues -- 1.89373 1.92718 1.94211 1.95008 1.99887 Alpha virt. eigenvalues -- 2.21512 2.32054 2.60826 3.64113 3.81013 Alpha virt. eigenvalues -- 4.20871 4.30345 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.79319 -24.77826 -24.69686 -24.69685 -9.68449 1 1 Cl 1S 0.99601 0.00000 -0.00001 0.00000 -0.28480 2 2S 0.01514 0.00003 0.00005 0.00000 1.02278 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 5 2PZ -0.00008 0.00011 0.00001 0.00000 -0.01151 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 9 3PZ 0.00001 -0.00028 -0.00005 0.00000 -0.00170 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01071 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00151 0.00000 13 4PZ 0.00002 0.00046 0.00000 0.00000 0.00044 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00757 0.00020 0.00082 0.00000 -0.01404 16 5ZZ 0.00758 0.00067 0.00025 0.00000 -0.01444 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00000 -0.00009 21 2S 0.00008 0.01957 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 24 2PZ 0.00004 0.00062 0.00003 0.00000 0.00009 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00124 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 28 3PZ 0.00004 -0.00008 -0.00008 0.00000 -0.00139 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY 0.00005 -0.00798 0.00000 0.00000 -0.00004 31 4ZZ -0.00007 -0.00816 0.00008 0.00000 -0.00136 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 35 3 F 1S 0.00001 0.00001 0.70220 0.70209 -0.00008 36 2S 0.00008 0.00006 0.01398 0.01336 -0.00014 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 39 2PZ 0.00000 -0.00003 0.00002 0.00001 0.00002 40 3S -0.00013 -0.00005 0.01020 0.01223 0.00117 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00005 0.00002 0.00006 -0.00036 0.00110 43 3PZ 0.00000 0.00011 -0.00002 0.00003 -0.00010 44 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 45 4YY -0.00001 0.00001 -0.00565 -0.00598 -0.00126 46 4ZZ 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00001 -0.00009 0.00001 -0.00001 0.00006 50 4 F 1S 0.00001 0.00001 0.70220 -0.70209 -0.00008 51 2S 0.00008 0.00006 0.01398 -0.01336 -0.00014 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00005 0.00002 0.00034 -0.00025 0.00011 54 2PZ 0.00000 -0.00003 0.00002 -0.00001 0.00002 55 3S -0.00013 -0.00005 0.01020 -0.01223 0.00117 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00005 -0.00002 -0.00006 -0.00036 -0.00110 58 3PZ 0.00000 0.00011 -0.00002 -0.00003 -0.00010 59 4XX 0.00006 0.00007 -0.00555 0.00602 -0.00001 60 4YY -0.00001 0.00001 -0.00565 0.00598 -0.00126 61 4ZZ 0.00006 -0.00002 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0.00000 -0.00272 0.00000 0.02143 -0.02844 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00076 0.00000 0.00000 19 5YZ -0.00096 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19299 0.10881 21 2S 0.00000 -0.00126 0.00000 0.43094 -0.24567 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00041 0.00000 0.08272 -0.01364 25 3S 0.00000 0.00268 0.00000 0.41142 -0.24570 26 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 27 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00405 0.00000 0.05666 -0.01540 29 4XX 0.00000 -0.00114 0.00000 0.00360 -0.00299 30 4YY 0.00000 -0.00114 0.00000 0.00402 -0.00134 31 4ZZ 0.00000 0.00195 0.00000 0.03157 -0.01272 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 34 4YZ -0.00065 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05189 -0.14169 36 2S 0.00067 -0.00005 0.00000 0.11405 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-0.01419 15 5YY 0.03835 16 5ZZ 0.03145 17 5XY 0.01963 18 5XZ 0.01261 19 5YZ 0.03082 20 2 F 1S 1.99343 21 2S 0.97290 22 2PX 1.23282 23 2PY 1.21661 24 2PZ 0.79005 25 3S 0.97701 26 3PX 0.75041 27 3PY 0.74194 28 3PZ 0.52094 29 4XX 0.00527 30 4YY 0.00574 31 4ZZ 0.04391 32 4XY 0.00013 33 4XZ 0.00430 34 4YZ 0.00402 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20619 38 2PY 0.89378 39 2PZ 1.15615 40 3S 1.00765 41 3PX 0.77659 42 3PY 0.60480 43 3PZ 0.75827 44 4XX 0.00224 45 4YY 0.03398 46 4ZZ 0.00392 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20619 53 2PY 0.89378 54 2PZ 1.15615 55 3S 1.00765 56 3PX 0.77659 57 3PY 0.60480 58 3PZ 0.75827 59 4XX 0.00224 60 4YY 0.03398 61 4ZZ 0.00392 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.777981 0.095272 0.039387 0.039387 2 F 0.095272 9.205329 -0.020559 -0.020559 3 F 0.039387 -0.020559 9.374308 0.001109 4 F 0.039387 -0.020559 0.001109 9.374308 Mulliken charges: 1 1 Cl 1.047974 2 F -0.259484 3 F -0.394245 4 F -0.394245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047974 2 F -0.259484 3 F -0.394245 4 F -0.394245 APT charges: 1 1 Cl 1.481753 2 F -0.292430 3 F -0.594662 4 F -0.594662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.481753 2 F -0.292430 3 F -0.594662 4 F -0.594662 Electronic spatial extent (au): = 318.8974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8395 Tot= 0.8395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4524 YY= -31.8602 ZZ= -24.7889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9147 YY= -4.4930 ZZ= 2.5783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7185 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2134 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7202 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4461 YYYY= -202.8986 ZZZZ= -72.1357 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8232 XXZZ= -15.9362 YYZZ= -44.7773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919034046188D+02 E-N=-2.190430325499D+03 KE= 7.561122197959D+02 Symmetry A1 KE= 5.483923158603D+02 Symmetry A2 KE= 6.290457878288D+00 Symmetry B1 KE= 5.968515522291D+01 Symmetry B2 KE= 1.417442908345D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793188 136.910369 2 (A1)--O -24.778259 37.085288 3 (A1)--O -24.696856 37.086213 4 (B2)--O -24.696855 37.081999 5 (A1)--O -9.684486 21.571913 6 (B2)--O -7.450306 20.540525 7 (A1)--O -7.448285 20.546505 8 (B1)--O -7.431688 20.575530 9 (A1)--O -1.281717 3.489032 10 (A1)--O -1.173594 3.849041 11 (B2)--O -1.171311 3.746346 12 (A1)--O -0.890122 4.003683 13 (A1)--O -0.594795 2.996528 14 (B2)--O -0.588864 3.012694 15 (B1)--O -0.538230 2.574315 16 (B2)--O -0.475455 3.096508 17 (B1)--O -0.436642 3.207148 18 (A1)--O -0.412576 3.174909 19 (A2)--O -0.408864 3.145229 20 (B2)--O -0.391943 3.394074 21 (A1)--O -0.374367 3.482678 22 (B1)--O -0.334596 3.485585 23 (A1)--V -0.150766 3.927471 24 (B2)--V -0.052176 4.418437 25 (A1)--V 0.283929 1.864686 26 (A1)--V 0.347684 2.483757 27 (B1)--V 0.380942 2.431856 28 (B2)--V 0.390925 2.033809 29 (B2)--V 0.598297 3.038923 30 (A2)--V 0.640462 2.837114 31 (B1)--V 0.659834 2.820229 32 (A1)--V 0.773610 2.856929 33 (A1)--V 0.804302 3.277731 34 (A1)--V 1.062568 3.376760 35 (A1)--V 1.122329 4.019938 36 (B2)--V 1.125725 4.183299 37 (B2)--V 1.165838 3.787629 38 (B1)--V 1.207751 4.415529 39 (A2)--V 1.237107 4.401406 40 (A1)--V 1.249196 4.361703 41 (B1)--V 1.258227 4.580107 42 (B2)--V 1.361787 4.415339 43 (A1)--V 1.475226 3.217296 44 (A1)--V 1.549077 3.280918 45 (A2)--V 1.781225 2.794314 46 (B2)--V 1.782830 2.999073 47 (A1)--V 1.783490 2.900061 48 (B1)--V 1.819885 2.904999 49 (B2)--V 1.823901 3.353063 50 (B1)--V 1.845289 2.816946 51 (A2)--V 1.849087 2.821624 52 (A1)--V 1.874713 2.916833 53 (B1)--V 1.893729 3.110170 54 (B2)--V 1.927180 3.158978 55 (A2)--V 1.942110 3.116045 56 (A1)--V 1.950080 3.246877 57 (B2)--V 1.998871 3.366125 58 (B2)--V 2.215117 5.163009 59 (A1)--V 2.320543 5.616312 60 (A1)--V 2.608259 5.196962 61 (A1)--V 3.641126 10.744001 62 (A1)--V 3.810131 11.116243 63 (B2)--V 4.208709 12.137791 64 (A1)--V 4.303449 14.258827 Total kinetic energy from orbitals= 7.561122197959D+02 Exact polarizability: 10.599 0.000 32.994 0.000 0.000 18.640 Approx polarizability: 14.159 0.000 69.005 0.000 0.000 31.781 ******************************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: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75544 2 Cl 1 S Cor( 2S) 1.99998 -10.65352 3 Cl 1 S Val( 3S) 1.89516 -0.93776 4 Cl 1 S Ryd( 4S) 0.01296 0.38911 5 Cl 1 S Ryd( 5S) 0.00001 4.15147 6 Cl 1 px Cor( 2p) 2.00000 -7.43020 7 Cl 1 px Val( 3p) 1.99694 -0.44423 8 Cl 1 px Ryd( 4p) 0.00245 0.38480 9 Cl 1 py Cor( 2p) 1.99998 -7.44717 10 Cl 1 py Val( 3p) 0.84487 -0.34304 11 Cl 1 py Ryd( 4p) 0.00509 0.50424 12 Cl 1 pz Cor( 2p) 1.99998 -7.44583 13 Cl 1 pz Val( 3p) 0.95294 -0.38550 14 Cl 1 pz Ryd( 4p) 0.00756 0.41601 15 Cl 1 dxy Ryd( 3d) 0.00686 0.72585 16 Cl 1 dxz Ryd( 3d) 0.00397 0.71783 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.01946 0.81773 19 Cl 1 dz2 Ryd( 3d) 0.01563 0.82290 20 F 2 S Cor( 1S) 1.99998 -24.62899 21 F 2 S Val( 2S) 1.95234 -1.31295 22 F 2 S Ryd( 3S) 0.00024 1.66252 23 F 2 S Ryd( 4S) 0.00001 3.43107 24 F 2 px Val( 2p) 1.99487 -0.46612 25 F 2 px Ryd( 3p) 0.00005 1.19196 26 F 2 py Val( 2p) 1.97083 -0.46363 27 F 2 py Ryd( 3p) 0.00063 1.25213 28 F 2 pz Val( 2p) 1.39077 -0.46686 29 F 2 pz Ryd( 3p) 0.00012 1.56718 30 F 2 dxy Ryd( 3d) 0.00003 1.78852 31 F 2 dxz Ryd( 3d) 0.00161 1.82729 32 F 2 dyz Ryd( 3d) 0.00174 1.84443 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81318 34 F 2 dz2 Ryd( 3d) 0.00254 2.16869 35 F 3 S Cor( 1S) 1.99999 -24.56096 36 F 3 S Val( 2S) 1.96196 -1.23779 37 F 3 S Ryd( 3S) 0.00059 1.58148 38 F 3 S Ryd( 4S) 0.00002 3.65311 39 F 3 px Val( 2p) 1.99538 -0.39927 40 F 3 px Ryd( 3p) 0.00009 1.22999 41 F 3 py Val( 2p) 1.55633 -0.39973 42 F 3 py Ryd( 3p) 0.00018 1.61161 43 F 3 pz Val( 2p) 1.93526 -0.39794 44 F 3 pz Ryd( 3p) 0.00018 1.25887 45 F 3 dxy Ryd( 3d) 0.00113 1.86345 46 F 3 dxz Ryd( 3d) 0.00001 1.84079 47 F 3 dyz Ryd( 3d) 0.00123 1.87286 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06616 49 F 3 dz2 Ryd( 3d) 0.00053 1.92056 50 F 4 S Cor( 1S) 1.99999 -24.56096 51 F 4 S Val( 2S) 1.96196 -1.23779 52 F 4 S Ryd( 3S) 0.00059 1.58148 53 F 4 S Ryd( 4S) 0.00002 3.65311 54 F 4 px Val( 2p) 1.99538 -0.39927 55 F 4 px Ryd( 3p) 0.00009 1.22999 56 F 4 py Val( 2p) 1.55633 -0.39973 57 F 4 py Ryd( 3p) 0.00018 1.61161 58 F 4 pz Val( 2p) 1.93526 -0.39794 59 F 4 pz Ryd( 3p) 0.00018 1.25887 60 F 4 dxy Ryd( 3d) 0.00113 1.86345 61 F 4 dxz Ryd( 3d) 0.00001 1.84079 62 F 4 dyz Ryd( 3d) 0.00123 1.87286 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06616 64 F 4 dz2 Ryd( 3d) 0.00053 1.92056 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22451 9.99993 5.68992 0.08563 15.77549 F 2 -0.31581 1.99998 7.30881 0.00702 9.31581 F 3 -0.45435 1.99999 7.44893 0.00543 9.45435 F 4 -0.45435 1.99999 7.44893 0.00543 9.45435 ======================================================================= * Total * 0.00000 15.99990 27.89658 0.10352 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89658 ( 99.6307% of 28) Natural Minimal Basis 43.89648 ( 99.7647% of 44) Natural Rydberg Basis 0.10352 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) 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 43.45071 0.54929 8 3 0 11 2 3 0.14 2(2) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 3(1) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 4(2) 1.80 43.45071 0.54929 8 3 0 11 0 3 0.14 5(1) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 6(2) 1.70 43.45071 0.54929 8 3 0 11 0 3 0.14 7(1) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 8(2) 1.60 43.45071 0.54929 8 3 0 11 0 3 0.14 9(1) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 10(2) 1.50 42.87259 1.12741 8 1 0 13 0 2 0.65 11(1) 1.90 43.45071 0.54929 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45081 ( 98.039% of 28) ================== ============================ Total Lewis 43.45071 ( 98.752% of 44) ----------------------------------------------------- Valence non-Lewis 0.51269 ( 1.165% of 44) Rydberg non-Lewis 0.03660 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54929 ( 1.248% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90750) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5649*Cl 1 s( 6.96%)p11.21( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2595 0.0479 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.1636 0.0000 0.0000 0.0000 0.2378 0.3055 ( 68.08%) 0.8251* F 2 s( 7.15%)p12.96( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85702) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4474*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 -0.1046 0.2384 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0187 0.4368 0.3752 ( 79.99%) 0.8944* F 3 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0346 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 3. (1.85702) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4474*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 0.1046 -0.2384 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2661 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3752 ( 79.99%) 0.8944* F 4 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0346 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 4. (2.00000) CR ( 1)Cl 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 5. (1.99998) CR ( 2)Cl 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 6. (2.00000) CR ( 3)Cl 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 7. (1.99998) CR ( 4)Cl 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 8. (1.99998) CR ( 5)Cl 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 9. (1.99998) CR ( 1) F 2 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 10. (1.99999) 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 11. (1.99999) CR ( 1) F 4 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. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.96%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2990 0.0157 0.0000 0.0000 0.0000 0.0251 0.0097 14. (1.99938) LP ( 1) F 2 s( 92.83%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2677 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99621) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97234) LP ( 3) F 2 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 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.46%)p 0.11( 9.54%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 0.0000 0.0000 0.2763 -0.0037 -0.1381 0.0003 0.0000 0.0000 0.0035 -0.0012 0.0000 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0011 0.0000 0.0000 0.0000 19. (1.93569) LP ( 3) F 3 s( 2.02%)p48.35( 97.92%)d 0.03( 0.06%) 0.0000 0.1423 -0.0008 -0.0004 0.0000 0.0000 0.0049 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0019 20. (1.99937) LP ( 1) F 4 s( 90.46%)p 0.11( 9.54%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 0.0000 0.0000 -0.2763 0.0037 -0.1381 0.0003 0.0000 0.0000 -0.0035 -0.0012 0.0000 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0011 0.0000 0.0000 0.0000 22. (1.93569) LP ( 3) F 4 s( 2.02%)p48.35( 97.92%)d 0.03( 0.06%) 0.0000 0.1423 -0.0008 -0.0004 0.0000 0.0000 -0.0049 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0019 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.60%)d61.53( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1216 0.0000 0.0000 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 24. (0.00812) RY*( 2)Cl 1 s( 21.49%)p 2.30( 49.41%)d 1.35( 29.10%) 0.0000 0.0000 0.0331 0.4624 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6942 0.0000 0.0000 0.0000 0.4041 -0.3573 25. (0.00686) RY*( 3)Cl 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 26. (0.00376) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0639 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1237 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.49%)p 0.79( 13.81%)d 3.93( 68.70%) 0.0000 0.0000 0.0092 0.4067 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.3716 0.0000 0.0000 0.0000 -0.5817 0.5904 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0944 0.0000 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.17%)p 0.59( 29.64%)d 0.40( 20.19%) 0.0000 0.0000 0.0094 0.7050 0.0682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.5416 0.0000 0.0000 0.0000 -0.2323 -0.3846 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8834 0.0000 0.0000 0.0000 0.0000 0.4685 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.56%)p 0.41( 27.24%)d 0.09( 6.19%) 0.0000 -0.0013 0.8148 0.0420 0.0000 0.0000 0.0000 0.0000 -0.0018 0.5220 0.0000 0.0000 0.0000 0.2488 0.0017 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.56%)d 6.38( 86.44%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3674 0.0000 0.0000 0.0000 0.0000 0.0000 0.9297 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.03%)d 3.54( 77.97%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.66%)p 0.16( 0.91%)d16.50( 93.43%) 38. (0.00002) RY*( 7) F 2 s( 11.03%)p 1.26( 13.88%)d 6.81( 75.10%) 39. (0.00000) RY*( 8) F 2 s( 31.18%)p 1.85( 57.58%)d 0.36( 11.23%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.51%)d 0.16( 13.49%) 41. (0.00000) RY*(10) F 2 s( 85.58%)p 0.01( 0.56%)d 0.16( 13.86%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 -0.0023 -0.3931 0.0071 -0.0903 0.0000 0.0000 0.2763 0.2476 0.1783 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.53%)d 4.00( 16.37%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0000 0.0045 -0.2111 -0.0067 0.8664 0.0000 0.0000 -0.3586 0.0527 -0.1798 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 0.0207 0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 -0.0864 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 46. (0.00004) RY*( 5) F 3 s( 8.44%)p 4.16( 35.08%)d 6.69( 56.48%) 47. (0.00004) RY*( 6) F 3 s( 7.70%)p 1.07( 8.26%)d10.91( 84.04%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.62%)d60.60( 98.38%) 49. (0.00002) RY*( 8) F 3 s( 66.12%)p 0.05( 3.33%)d 0.46( 30.56%) 50. (0.00000) RY*( 9) F 3 s( 44.09%)p 1.19( 52.57%)d 0.08( 3.34%) 51. (0.00000) RY*(10) F 3 s( 2.78%)p 1.85( 5.15%)d33.13( 92.07%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0242 0.0000 0.0000 0.0023 0.3931 0.0071 -0.0903 0.0000 0.0000 -0.2763 0.2476 0.1783 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.41( 79.53%)d 4.00( 16.37%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0000 -0.0045 0.2111 -0.0067 0.8664 0.0000 0.0000 0.3586 0.0527 -0.1798 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 0.0864 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.17%)d 0.19( 15.83%) 56. (0.00004) RY*( 5) F 4 s( 8.44%)p 4.16( 35.08%)d 6.69( 56.48%) 57. (0.00004) RY*( 6) F 4 s( 7.70%)p 1.07( 8.26%)d10.91( 84.04%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.62%)d60.60( 98.38%) 59. (0.00002) RY*( 8) F 4 s( 66.12%)p 0.05( 3.33%)d 0.46( 30.56%) 60. (0.00000) RY*( 9) F 4 s( 44.09%)p 1.19( 52.57%)d 0.08( 3.34%) 61. (0.00000) RY*(10) F 4 s( 2.78%)p 1.85( 5.15%)d33.13( 92.07%) 62. (0.14910) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.21( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2595 0.0479 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8682 0.1636 0.0000 0.0000 0.0000 0.2378 0.3055 ( 31.92%) -0.5649* F 2 s( 7.15%)p12.96( 92.67%)d 0.03( 0.19%) 0.0000 0.2673 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9626 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18179) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 -0.1046 0.2384 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2661 0.1727 0.0000 0.0000 0.0187 0.4368 0.3752 ( 20.01%) -0.4474* F 3 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0000 0.0000 0.9604 0.0036 0.0346 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 64. (0.18179) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.78%)p 8.85( 60.03%)d 4.90( 33.19%) 0.0000 0.0000 0.1046 -0.2384 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2661 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3752 ( 20.01%) -0.4474* F 4 s( 7.51%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 0.0000 0.0000 0.9604 0.0036 -0.0346 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.2 92.0 270.0 4.8 3. BD ( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.2 92.0 90.0 4.8 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.2 92.0 270.0 4.8 64. BD*( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.2 92.0 90.0 4.8 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)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.88 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.88 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.74 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.27 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.89 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.70 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.74 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.27 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.70 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.89 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.37 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.09 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.37 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.86 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.86 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.54 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.71 0.26 0.040 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.54 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90750 -0.73353 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85702 -0.56965 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85702 -0.56965 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75544 5. CR ( 2)Cl 1 1.99998 -10.65350 6. CR ( 3)Cl 1 2.00000 -7.43020 7. CR ( 4)Cl 1 1.99998 -7.44717 8. CR ( 5)Cl 1 1.99998 -7.44582 9. CR ( 1) F 2 1.99998 -24.62900 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56100 64(v) 11. CR ( 1) F 4 1.99999 -24.56100 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44537 13. LP ( 2)Cl 1 1.99924 -0.90495 62(g) 14. LP ( 1) F 2 1.99938 -1.23969 63(v),64(v) 15. LP ( 2) F 2 1.99621 -0.46726 26(v) 16. LP ( 3) F 2 1.97234 -0.46479 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14697 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40010 25(v) 19. LP ( 3) F 3 1.93569 -0.41597 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14697 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40010 25(v) 22. LP ( 3) F 4 1.93569 -0.41597 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70239 24. RY*( 2)Cl 1 0.00812 0.42642 25. RY*( 3)Cl 1 0.00686 0.72585 26. RY*( 4)Cl 1 0.00376 0.70977 27. RY*( 5)Cl 1 0.00167 0.51661 28. RY*( 6)Cl 1 0.00045 0.83141 29. RY*( 7)Cl 1 0.00030 0.39400 30. RY*( 8)Cl 1 0.00015 0.51463 31. RY*( 9)Cl 1 0.00000 4.12437 32. RY*( 1) F 2 0.00077 1.45590 33. RY*( 2) F 2 0.00034 1.86165 34. RY*( 3) F 2 0.00032 1.70269 35. RY*( 4) F 2 0.00008 1.64182 36. RY*( 5) F 2 0.00003 1.78852 37. RY*( 6) F 2 0.00004 2.00082 38. RY*( 7) F 2 0.00002 1.87207 39. RY*( 8) F 2 0.00000 1.57672 40. RY*( 9) F 2 0.00000 1.31770 41. RY*( 10) F 2 0.00000 3.33235 42. RY*( 1) F 3 0.00063 1.68603 43. RY*( 2) F 3 0.00021 1.48728 44. RY*( 3) F 3 0.00020 1.74582 45. RY*( 4) F 3 0.00007 1.35837 46. RY*( 5) F 3 0.00004 1.70507 47. RY*( 6) F 3 0.00004 2.16630 48. RY*( 7) F 3 0.00001 1.83088 49. RY*( 8) F 3 0.00002 2.54172 50. RY*( 9) F 3 0.00000 2.54077 51. RY*( 10) F 3 0.00000 1.83920 52. RY*( 1) F 4 0.00063 1.68603 53. RY*( 2) F 4 0.00021 1.48728 54. RY*( 3) F 4 0.00020 1.74582 55. RY*( 4) F 4 0.00007 1.35837 56. RY*( 5) F 4 0.00004 1.70507 57. RY*( 6) F 4 0.00004 2.16630 58. RY*( 7) F 4 0.00001 1.83088 59. RY*( 8) F 4 0.00002 2.54172 60. RY*( 9) F 4 0.00000 2.54077 61. RY*( 10) F 4 0.00000 1.83920 62. BD*( 1)Cl 1 - F 2 0.14910 -0.00254 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18179 0.16333 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18179 0.16333 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45071 ( 98.7516%) Valence non-Lewis 0.51269 ( 1.1652%) Rydberg non-Lewis 0.03660 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (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 --- -2.5771 -0.0056 -0.0049 -0.0045 2.6296 9.1989 Low frequencies --- 305.1932 309.0225 401.3640 Diagonal vibrational polarizability: 5.0969769 17.7799266 6.0430814 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 B1 B2 Frequencies -- 305.1932 309.0225 401.3640 Red. masses -- 21.4777 24.5096 19.3610 Frc consts -- 1.1787 1.3790 1.8376 IR Inten -- 13.5201 18.0867 0.9530 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.39 0.59 0.00 0.00 0.00 -0.15 0.00 2 9 0.00 0.00 0.42 0.06 0.00 0.00 0.00 0.77 0.00 3 9 0.00 -0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 -0.36 4 9 0.00 0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 0.36 4 5 6 A1 A1 B2 Frequencies -- 540.4200 736.4167 751.7491 Red. masses -- 19.0513 22.7480 25.3114 Frc consts -- 3.2782 7.2684 8.4278 IR Inten -- 2.7082 38.0316 370.0297 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 2 9 0.00 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 3 9 0.00 0.69 -0.06 0.00 0.17 -0.03 0.00 -0.54 0.06 4 9 0.00 -0.69 -0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 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 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.30643 404.55173 543.85816 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62175 0.21410 0.15926 Rotational constants (GHZ): 12.95519 4.46109 3.31840 Zero-point vibrational energy 18208.2 (Joules/Mol) 4.35185 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 439.10 444.61 577.47 777.54 1059.54 (Kelvin) 1081.60 Zero-point correction= 0.006935 (Hartree/Particle) Thermal correction to Energy= 0.011287 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.019991 Sum of electronic and zero-point Energies= -759.458382 Sum of electronic and thermal Energies= -759.454030 Sum of electronic and thermal Enthalpies= -759.453086 Sum of electronic and thermal Free Energies= -759.485307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.082 13.405 67.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 23.553 Vibrational 5.305 7.443 4.794 Vibration 1 0.696 1.664 1.388 Vibration 2 0.698 1.657 1.368 Vibration 3 0.767 1.467 0.958 Vibration 4 0.895 1.161 0.564 Q Log10(Q) Ln(Q) Total Bot 0.156677D+10 9.195006 21.172283 Total V=0 0.242623D+13 12.384932 28.517360 Vib (Bot) 0.144242D-02 -2.840909 -6.541434 Vib (Bot) 1 0.621302D+00 -0.206697 -0.475937 Vib (Bot) 2 0.612253D+00 -0.213069 -0.490609 Vib (Bot) 3 0.443633D+00 -0.352976 -0.812758 Vib (Bot) 4 0.293054D+00 -0.533053 -1.227400 Vib (V=0) 0.223366D+01 0.349018 0.803644 Vib (V=0) 1 0.129751D+01 0.113110 0.260444 Vib (V=0) 2 0.129048D+01 0.110750 0.255012 Vib (V=0) 3 0.116844D+01 0.067606 0.155668 Vib (V=0) 4 0.107955D+01 0.033244 0.076546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.313352D+05 4.496032 10.352496 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000007517 0.000000000 0.000000000 2 9 0.000103293 0.000000000 0.000000000 3 9 -0.000055405 0.000000000 -0.000136268 4 9 -0.000055405 0.000000000 0.000136268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136268 RMS 0.000067084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138881 RMS 0.000090811 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 A1 A2 R1 0.25067 R2 0.01636 0.20598 R3 0.01636 0.01163 0.20598 A1 0.01157 0.01146 -0.01602 0.19256 A2 0.01157 -0.01602 0.01146 -0.14560 0.19256 A3 0.02314 -0.00456 -0.00456 0.04696 0.04696 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09393 A4 0.00000 0.07621 D1 0.00000 0.05676 0.04227 ITU= 0 Eigenvalues --- 0.11849 0.13191 0.18927 0.21078 0.26648 Eigenvalues --- 0.34323 Angle between quadratic step and forces= 8.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055167 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.25D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12017 0.00010 0.00000 0.00041 0.00041 3.12058 R2 3.26710 -0.00014 0.00000 -0.00065 -0.00065 3.26645 R3 3.26710 -0.00014 0.00000 -0.00065 -0.00065 3.26645 A1 1.52051 0.00005 0.00000 0.00032 0.00032 1.52083 A2 1.52051 0.00005 0.00000 0.00032 0.00032 1.52083 A3 3.04102 0.00011 0.00000 0.00064 0.00064 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-1.619042D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6511 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7289 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7289 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.1189 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 87.1189 -DE/DX = 0.0001 ! ! A3 L(3,1,4,2,-1) 174.2378 -DE/DX = 0.0001 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|Cl1F3|SW1816|23- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Cl,-1.1911356803,-0.05243516,0. 41151122|F,0.4599896559,-0.05243516,0.41151122|F,-1.1042369678,-0.0524 3516,2.1382021769|F,-1.1042369678,-0.05243516,-1.3151797369||Version=E M64W-G09RevD.01|State=1-A1|HF=-759.4653167|RMSD=3.940e-009|RMSF=6.708e -005|ZeroPoint=0.0069351|Thermal=0.0112867|Dipole=-0.3303041,0.,0.|Dip oleDeriv=1.0761028,0.,0.,0.,0.6242715,0.,0.,0.,2.7448858,-0.5088563,0. ,0.,0.,-0.0771164,0.,0.,0.,-0.2913177,-0.2836232,0.,-0.1503911,0.,-0.2 735776,0.,0.0650411,0.,-1.2267841,-0.2836232,0.,0.1503911,0.,-0.273577 6,0.,-0.0650411,0.,-1.2267841|Polar=18.6402298,0.,10.5985288,0.,0.,32. 9944121|PG=C02V [C2(F1Cl1),SGV(F2)]|NImag=0||0.29252134,0.,0.06220316, 0.,0.,0.41712935,-0.23108469,0.,0.,0.25066616,0.,0.00347193,0.,0.,0.00 018978,0.,0.,-0.04848784,0.,0.,0.06943765,-0.03071832,0.,-0.03250523,- 0.00979074,0.,0.03268988,0.03589201,0.,-0.03283754,0.,0.,-0.00183085,0 .,0.,0.01736462,-0.02995225,0.,-0.18432075,0.01686875,0.,-0.01047491,0 .00644942,0.,0.20577038,-0.03071832,0.,0.03250523,-0.00979074,0.,-0.03 268988,0.00461705,0.,0.00663408,0.03589201,0.,-0.03283754,0.,0.,-0.001 83085,0.,0.,0.01730378,0.,0.,0.01736462,0.02995225,0.,-0.18432075,-0.0 1686875,0.,-0.01047491,-0.00663408,0.,-0.01097472,-0.00644942,0.,0.205 77038||-0.00000752,0.,0.,-0.00010329,0.,0.,0.00005540,0.,0.00013627,0. 00005540,0.,-0.00013627|||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 18:08:26 2017.