Entering Link 1 = C:\G03W\l1.exe PID= 5792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2011 ****************************************** %chk=F:\new mini project\ClF3\opt_clf5.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 F 1 B3 3 A2 2 D1 0 Variables: B1 1.7 B2 1.6 B3 1.7 A1 87.59521 A2 87.5 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.7 estimate D2E/DX2 ! ! A1 A(2,1,3) 87.5952 estimate D2E/DX2 ! ! A2 A(3,1,4) 87.5 estimate D2E/DX2 ! ! A3 L(2,1,4,3,-2) 180.0 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 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.700000 3 9 0 1.598591 0.000000 0.067135 4 9 0 0.145350 0.000000 -1.693775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.700000 0.000000 3 F 1.600000 2.285113 0.000000 4 F 1.700000 3.396886 2.283136 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.357031 0.000000 2 9 0 1.698498 0.285583 0.000000 3 9 0 -0.000111 -1.242969 0.000000 4 9 0 -1.698387 0.282995 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7036213 4.6107119 3.4499454 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.2076912442 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 190 LenP2D= 1048. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -314.174357878 A.U. after 16 cycles Convg = 0.4111D-08 -V/T = 2.0323 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.81004 -24.71404 -24.71391 -1.36376 -1.21540 Alpha occ. eigenvalues -- -1.21321 -0.92037 -0.63881 -0.63090 -0.59520 Alpha occ. eigenvalues -- -0.51559 -0.47592 -0.43840 -0.43514 -0.42065 Alpha occ. eigenvalues -- -0.38658 -0.36945 Alpha virt. eigenvalues -- -0.17979 -0.09112 0.50613 0.55786 0.56297 Alpha virt. eigenvalues -- 0.65140 0.75468 0.75919 0.81778 0.87142 Alpha virt. eigenvalues -- 0.89008 0.89096 0.92323 1.05640 1.37919 Alpha virt. eigenvalues -- 1.58147 2.00617 6.47876 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 6.142118 -0.093265 -0.034325 -0.093139 2 F -0.093265 9.540233 -0.046288 0.005938 3 F -0.034325 -0.046288 9.392327 -0.046481 4 F -0.093139 0.005938 -0.046481 9.540443 Mulliken atomic charges: 1 1 Cl 1.078611 2 F -0.406618 3 F -0.265233 4 F -0.406761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 1.078611 2 F -0.406618 3 F -0.265233 4 F -0.406761 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 307.6984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.9977 Z= 0.0000 Tot= 0.9977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2305 YY= -25.7949 ZZ= -25.3735 XY= -0.0072 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4309 YY= 3.0048 ZZ= 3.4261 XY= -0.0072 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0031 YYY= 1.1040 ZZZ= 0.0000 XYY= -0.0044 XXY= -3.1173 XXZ= 0.0000 XZZ= 0.0004 YZZ= -0.8367 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.6789 YYYY= -74.9198 ZZZZ= -19.6522 XXXY= -0.0887 XXXZ= 0.0000 YYYX= -0.0694 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.9200 XXZZ= -36.1390 YYZZ= -16.1314 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0233 N-N= 1.102076912442D+02 E-N=-9.655363021189D+02 KE= 3.043541831788D+02 Symmetry A' KE= 2.828973820542D+02 Symmetry A" KE= 2.145680112460D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 190 LenP2D= 1048. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.135653818 0.000000000 -0.005847097 2 9 0.000524510 0.000000000 0.098305147 3 9 0.126384761 0.000000000 0.005509583 4 9 0.008744547 0.000000000 -0.097967633 ------------------------------------------------------------------- Cartesian Forces: Max 0.135653818 RMS 0.066943951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.126504635 RMS 0.076752138 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35890 R2 0.00000 0.51218 R3 0.00000 0.00000 0.35890 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 A3 A3 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.35890 0.35890 Eigenvalues --- 0.51218 RFO step: Lambda=-7.22475731D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.11535812 RMS(Int)= 0.00010208 Iteration 2 RMS(Cart)= 0.00024017 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.21253 0.09831 0.00000 0.17607 0.17607 3.38861 R2 3.02356 0.12650 0.00000 0.16716 0.16716 3.19072 R3 3.21253 0.09836 0.00000 0.17616 0.17616 3.38870 A1 1.52882 -0.00169 0.00000 -0.00404 -0.00404 1.52478 A2 1.52716 -0.00108 0.00000 -0.00258 -0.00258 1.52458 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.126505 0.000450 NO RMS Force 0.076752 0.000300 NO Maximum Displacement 0.177150 0.001800 NO RMS Displacement 0.115288 0.001200 NO Predicted change in Energy=-3.750080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.027043 0.000000 -0.001352 2 9 0 -0.020776 0.000000 1.791811 3 9 0 1.659887 0.000000 0.070419 4 9 0 0.131873 0.000000 -1.787518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.793174 0.000000 3 F 1.688455 2.405789 0.000000 4 F 1.793222 3.582583 2.405568 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.379183 0.000000 2 9 0 -1.791277 0.296732 0.000000 3 9 0 -0.000029 -1.309272 0.000000 4 9 0 1.791306 0.296305 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3461206 4.1451238 3.1032345 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.5272057400 Hartrees. Warning! Cl atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 190 LenP2D= 1037. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -314.213350934 A.U. after 18 cycles Convg = 0.2030D-08 -V/T = 2.0342 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 190 LenP2D= 1037. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.062065226 0.000000000 -0.002673964 2 9 0.000783777 0.000000000 0.042038622 3 9 0.056938985 0.000000000 0.002439416 4 9 0.004342465 0.000000000 -0.041804074 ------------------------------------------------------------------- Cartesian Forces: Max 0.062065226 RMS 0.029779102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056991214 RMS 0.033641706 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.35041 R2 -0.02352 0.46548 R3 -0.00843 -0.02344 0.35054 A1 0.00259 0.00341 0.00259 0.24998 A2 0.00295 0.00378 0.00295 0.00000 0.25002 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.24942 0.25000 0.25000 0.33420 0.35890 Eigenvalues --- 0.47390 RFO step: Lambda=-1.42076461D-04. Quartic linear search produced a step of 1.33103. Iteration 1 RMS(Cart)= 0.12760796 RMS(Int)= 0.02299975 Iteration 2 RMS(Cart)= 0.02228715 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38861 0.04204 0.23436 0.00394 0.23830 3.62691 R2 3.19072 0.05699 0.22249 -0.00586 0.21663 3.40735 R3 3.38870 0.04202 0.23448 0.00370 0.23818 3.62687 A1 1.52478 -0.00216 -0.00538 -0.01428 -0.01966 1.50513 A2 1.52458 -0.00210 -0.00344 -0.01588 -0.01931 1.50526 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.056991 0.000450 NO RMS Force 0.033642 0.000300 NO Maximum Displacement 0.234485 0.001800 NO RMS Displacement 0.149294 0.001200 NO Predicted change in Energy=-4.531020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077229 0.000000 -0.003563 2 9 0 -0.033053 0.000000 1.915206 3 9 0 1.724224 0.000000 0.073319 4 9 0 0.129999 0.000000 -1.911602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.919278 0.000000 3 F 1.803094 2.545697 0.000000 4 F 1.919260 3.830281 2.545873 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420285 0.000000 2 9 0 1.915141 0.294334 0.000000 3 9 0 -0.000001 -1.382808 0.000000 4 9 0 -1.915140 0.294603 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0349571 3.6263431 2.7293992 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.0945489060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -314.226961988 A.U. after 19 cycles Convg = 0.4901D-08 -V/T = 2.0359 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000982247 0.000000000 -0.000031250 2 9 -0.000271043 0.000000000 -0.004859159 3 9 0.001928578 0.000000000 0.000074198 4 9 -0.000675287 0.000000000 0.004816212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859159 RMS 0.002082217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004864090 RMS 0.002933931 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 3.00D+00 RLast= 4.02D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31019 R2 -0.07066 0.41021 R3 -0.04868 -0.07062 0.31026 A1 0.00288 0.00374 0.00288 0.25004 A2 0.00289 0.00370 0.00289 0.00007 0.25011 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.20995 0.25000 0.25000 0.25153 0.35890 Eigenvalues --- 0.46043 RFO step: Lambda=-8.39951700D-05. Quartic linear search produced a step of -0.07514. Iteration 1 RMS(Cart)= 0.01410975 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62691 -0.00486 -0.01791 -0.00607 -0.02397 3.60294 R2 3.40735 0.00193 -0.01628 0.01050 -0.00578 3.40157 R3 3.62687 -0.00486 -0.01790 -0.00606 -0.02396 3.60292 A1 1.50513 0.00058 0.00148 0.00179 0.00327 1.50839 A2 1.50526 0.00055 0.00145 0.00170 0.00315 1.50841 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.023336 0.001800 NO RMS Displacement 0.014113 0.001200 NO Predicted change in Energy=-8.647612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073001 0.000000 -0.003362 2 9 0 -0.035259 0.000000 1.902857 3 9 0 1.725400 0.000000 0.073310 4 9 0 0.126801 0.000000 -1.899446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.906592 0.000000 3 F 1.800035 2.539126 0.000000 4 F 1.906582 3.805755 2.539151 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.416822 0.000000 2 9 0 1.902881 0.297912 0.000000 3 9 0 -0.000006 -1.383213 0.000000 4 9 0 -1.902874 0.297971 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0354133 3.6732324 2.7559055 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.5172904437 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 1.00D+04 ExpMxC= 3.50D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -314.227101592 A.U. after 14 cycles Convg = 0.3946D-08 -V/T = 2.0358 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.003304191 0.000000000 -0.000137234 2 9 0.000023138 0.000000000 -0.001519277 3 9 0.003385730 0.000000000 0.000143011 4 9 -0.000104677 0.000000000 0.001513499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385730 RMS 0.001500847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003388749 RMS 0.001641316 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 Trust test= 1.61D+00 RLast= 3.47D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25171 R2 -0.01929 0.40710 R3 -0.10709 -0.01927 0.25191 A1 0.00184 -0.00479 0.00184 0.25196 A2 0.00169 -0.00452 0.00169 0.00196 0.25195 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.14184 0.25000 0.25000 0.25368 0.35890 Eigenvalues --- 0.41021 RFO step: Lambda=-3.84285839D-05. Quartic linear search produced a step of 0.28729. Iteration 1 RMS(Cart)= 0.00586983 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60294 -0.00152 -0.00689 -0.00232 -0.00921 3.59373 R2 3.40157 0.00339 -0.00166 0.00912 0.00746 3.40904 R3 3.60292 -0.00152 -0.00688 -0.00231 -0.00919 3.59372 A1 1.50839 -0.00019 0.00094 -0.00144 -0.00050 1.50789 A2 1.50841 -0.00020 0.00091 -0.00144 -0.00054 1.50788 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.009334 0.001800 NO RMS Displacement 0.005870 0.001200 NO Predicted change in Energy=-2.703961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074330 0.000000 -0.003411 2 9 0 -0.035703 0.000000 1.897918 3 9 0 1.728019 0.000000 0.073404 4 9 0 0.125955 0.000000 -1.894551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.901721 0.000000 3 F 1.803985 2.537630 0.000000 4 F 1.901717 3.795913 2.537608 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.417910 0.000000 2 9 0 1.897959 0.298353 0.000000 3 9 0 -0.000005 -1.386075 0.000000 4 9 0 -1.897954 0.298337 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9894696 3.6923049 2.7637308 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.6156857516 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. SCF Done: E(RB+HF-LYP) = -314.227140523 A.U. after 10 cycles Convg = 0.2059D-08 -V/T = 2.0357 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002568102 0.000000000 -0.000109041 2 9 0.000087374 0.000000000 -0.000325108 3 9 0.002422028 0.000000000 0.000104083 4 9 0.000058699 0.000000000 0.000330066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002568102 RMS 0.001029150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002424263 RMS 0.001025615 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 1.44D+00 RLast= 1.50D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25863 R2 0.03395 0.21420 R3 -0.10015 0.03385 0.25887 A1 -0.01096 0.00992 -0.01095 0.25423 A2 -0.01091 0.01028 -0.01090 0.00412 0.25402 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.12584 0.24172 0.25000 0.25001 0.26348 Eigenvalues --- 0.35890 RFO step: Lambda=-1.62635399D-05. Quartic linear search produced a step of 0.82916. Iteration 1 RMS(Cart)= 0.00497823 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59373 -0.00032 -0.00763 0.00257 -0.00507 3.58867 R2 3.40904 0.00242 0.00619 0.00689 0.01308 3.42212 R3 3.59372 -0.00032 -0.00762 0.00257 -0.00506 3.58867 A1 1.50789 -0.00034 -0.00042 -0.00182 -0.00224 1.50565 A2 1.50788 -0.00033 -0.00045 -0.00180 -0.00224 1.50563 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.007115 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-1.837573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078095 0.000000 -0.003569 2 9 0 -0.035272 0.000000 1.894989 3 9 0 1.731171 0.000000 0.073536 4 9 0 0.126137 0.000000 -1.891596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.899040 0.000000 3 F 1.810908 2.537324 0.000000 4 F 1.899042 3.790024 2.537297 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420993 0.000000 2 9 0 1.895012 0.297371 0.000000 3 9 0 -0.000001 -1.389915 0.000000 4 9 0 -1.895011 0.297335 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9252117 3.7037891 2.7660591 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.6161371336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. SCF Done: E(RB+HF-LYP) = -314.227161688 A.U. after 10 cycles Convg = 0.6744D-08 -V/T = 2.0357 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000688339 0.000000000 -0.000030633 2 9 0.000062506 0.000000000 0.000206564 3 9 0.000547165 0.000000000 0.000024531 4 9 0.000078669 0.000000000 -0.000200463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688339 RMS 0.000268901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000547713 RMS 0.000280117 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 Trust test= 1.15D+00 RLast= 1.52D-02 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25771 R2 0.01794 0.16711 R3 -0.10110 0.01784 0.25790 A1 -0.00634 0.02872 -0.00633 0.25251 A2 -0.00637 0.02870 -0.00635 0.00242 0.25234 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.12561 0.18224 0.25000 0.25000 0.27082 Eigenvalues --- 0.35890 RFO step: Lambda=-1.56224793D-06. Quartic linear search produced a step of 0.19936. Iteration 1 RMS(Cart)= 0.00146735 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58867 0.00021 -0.00101 0.00182 0.00081 3.58948 R2 3.42212 0.00055 0.00261 0.00093 0.00354 3.42566 R3 3.58867 0.00021 -0.00101 0.00182 0.00081 3.58948 A1 1.50565 -0.00021 -0.00045 -0.00073 -0.00118 1.50448 A2 1.50563 -0.00020 -0.00045 -0.00071 -0.00116 1.50447 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.003000 0.001800 NO RMS Displacement 0.001468 0.001200 NO Predicted change in Energy=-1.368752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079682 0.000000 -0.003639 2 9 0 -0.034628 0.000000 1.895298 3 9 0 1.731454 0.000000 0.073556 4 9 0 0.126798 0.000000 -1.891855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.899471 0.000000 3 F 1.812780 2.537279 0.000000 4 F 1.899472 3.790592 2.537275 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.422293 0.000000 2 9 0 -1.895295 0.296416 0.000000 3 9 0 -0.000001 -1.390487 0.000000 4 9 0 1.895296 0.296407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9140493 3.7026791 2.7647242 Standard basis: LANL2DZ (5D, 7F) There are 27 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 87 primitive gaussians, 35 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.5879131473 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 35 RedAO= T NBF= 27 8 NBsUse= 35 1.00D-06 NBFU= 27 8 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1908450. SCF Done: E(RB+HF-LYP) = -314.227163160 A.U. after 13 cycles Convg = 0.1603D-08 -V/T = 2.0358 S**2 = 0.0000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1412 LenC2= 188 LenP2D= 1009. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000040564 0.000000000 -0.000002283 2 9 0.000010105 0.000000000 0.000031018 3 9 0.000018011 0.000000000 0.000000998 4 9 0.000012448 0.000000000 -0.000029732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040564 RMS 0.000018437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033614 RMS 0.000027278 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 6 7 Trust test= 1.08D+00 RLast= 4.07D-03 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25514 R2 0.01387 0.16595 R3 -0.10365 0.01384 0.25537 A1 -0.00180 0.03434 -0.00181 0.24934 A2 -0.00193 0.03419 -0.00194 -0.00068 0.24930 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.25000 Eigenvalues --- 0.12777 0.16723 0.25000 0.25000 0.27119 Eigenvalues --- 0.35890 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.07521. Iteration 1 RMS(Cart)= 0.00021891 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.58948 0.00003 0.00006 0.00013 0.00019 3.58967 R2 3.42566 0.00002 0.00027 -0.00013 0.00014 3.42580 R3 3.58948 0.00003 0.00006 0.00013 0.00019 3.58967 A1 1.50448 -0.00003 -0.00009 -0.00006 -0.00015 1.50433 A2 1.50447 -0.00003 -0.00009 -0.00006 -0.00015 1.50433 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.209698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8128 -DE/DX = 0.0 ! ! R3 R(1,4) 1.8995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 86.2002 -DE/DX = 0.0 ! ! A2 A(3,1,4) 86.2 -DE/DX = 0.0 ! ! A3 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079682 0.000000 -0.003639 2 9 0 -0.034628 0.000000 1.895298 3 9 0 1.731454 0.000000 0.073556 4 9 0 0.126798 0.000000 -1.891855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.899471 0.000000 3 F 1.812780 2.537279 0.000000 4 F 1.899472 3.790592 2.537275 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.422293 0.000000 2 9 0 -1.895295 0.296416 0.000000 3 9 0 -0.000001 -1.390487 0.000000 4 9 0 1.895296 0.296407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9140493 3.7026791 2.7647242 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.80868 -24.72809 -24.72809 -1.26433 -1.17561 Alpha occ. eigenvalues -- -1.17101 -0.94563 -0.59614 -0.58918 -0.54153 Alpha occ. eigenvalues -- -0.48538 -0.46234 -0.42404 -0.42184 -0.41472 Alpha occ. eigenvalues -- -0.39962 -0.39015 Alpha virt. eigenvalues -- -0.26292 -0.19580 0.52820 0.55107 0.63068 Alpha virt. eigenvalues -- 0.64457 0.76921 0.77576 0.80428 0.86852 Alpha virt. eigenvalues -- 0.87234 0.91199 0.92053 1.03036 1.29795 Alpha virt. eigenvalues -- 1.43972 1.82303 6.79238 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 6.077166 0.010447 0.041479 0.010447 2 F 0.010447 9.342293 -0.022131 0.001539 3 F 0.041479 -0.022131 9.198950 -0.022132 4 F 0.010447 0.001539 -0.022132 9.342293 Mulliken atomic charges: 1 1 Cl 0.860461 2 F -0.332147 3 F -0.196166 4 F -0.332148 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cl 0.860461 2 F -0.332147 3 F -0.196166 4 F -0.332148 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 367.2717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.2838 Z= 0.0000 Tot= 1.2838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1702 YY= -25.3423 ZZ= -25.7387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4198 YY= 3.4081 ZZ= 3.0117 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4370 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.1572 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8159 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.7253 YYYY= -87.2922 ZZZZ= -20.1154 XXXY= 0.0003 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -55.4834 XXZZ= -43.3532 YYZZ= -18.7247 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 9.858791314733D+01 E-N=-9.421681882002D+02 KE= 3.033789490835D+02 Symmetry A' KE= 2.819623003983D+02 Symmetry A" KE= 2.141664868516D+01 Final structure in terms of initial Z-matrix: Cl F,1,B1 F,1,B2,2,A1 F,1,B3,3,A2,2,D1,0 Variables: B1=1.8994709 B2=1.81278022 B3=1.89947234 A1=86.20023844 A2=86.20001219 D1=180. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|Cl1F3|PCUSER|08-Feb-2011|0||# opt b3l yp/lanl2dz geom=connectivity||Title Card Required||0,1|Cl,-0.079682212 ,0.,-0.0036389177|F,-0.0346280147,0.,1.8952975831|F,1.7314536259,0.,0. 0735563412|F,0.1267977501,0.,-1.8918553187||Version=IA32W-G03RevE.01|S tate=1-A'|HF=-314.2271632|RMSD=1.603e-009|RMSF=1.844e-005|Thermal=0.|D ipole=-0.5046254,0.,-0.0215054|PG=CS [SG(Cl1F3)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 14:41:37 2011.