Entering Gaussian System, Link 0=d:\G98w\g98.exe Input=sf3oh-ob2p.gjf Output=sf3oh-ob2p.out Initial command: l1.exe "D:\work\gxx.inp" "sf3oh-ob2p.out" /scrdir="D:\work\" Entering Link 1 = l1.exe PID= 452. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 98, Revision A.11.4, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2002. *********************************************** Gaussian 98: x86-Win32-G98RevA.11.4 7-May-2002 21-Mar-2003 *********************************************** %chk=sf3oh_ob2p.chk Default route: MaxDisk=4000MB --------------------------------- # b3lyp/6-311++G(2d,2p) FOpt Freq --------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,14=103,17=6,18=5,40=1/2; 3/5=4,6=6,7=1212,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-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(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=1212,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-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; ------- SiF3-OH ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 SI 0.00262 0.00791 0.00002 F -0.59229 1.46213 -0.00542 F -0.5413 -0.75904 1.26776 F -0.53659 -0.76695 -1.26493 O 1.60581 0.13926 0.00245 H 2.1484 -0.65019 0.00329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5712 estimate D2E/DX2 ! ! R2 R(1,3) 1.5784 estimate D2E/DX2 ! ! R3 R(1,4) 1.5784 estimate D2E/DX2 ! ! R4 R(1,5) 1.6086 estimate D2E/DX2 ! ! R5 R(5,6) 0.9579 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.7859 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7988 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.5656 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.7043 estimate D2E/DX2 ! ! A5 A(3,1,5) 112.4529 estimate D2E/DX2 ! ! A6 A(4,1,5) 112.4441 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.8168 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -179.8272 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 60.4168 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -60.0606 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002622 0.007912 0.000022 2 9 0 -0.592292 1.462129 -0.005416 3 9 0 -0.541296 -0.759037 1.267762 4 9 0 -0.536588 -0.766947 -1.264925 5 8 0 1.605810 0.139264 0.002452 6 1 0 2.148397 -0.650186 0.003285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.571210 0.000000 3 F 1.578361 2.560695 0.000000 4 F 1.578368 2.560907 2.532704 0.000000 5 O 1.608562 2.565480 2.649154 2.649025 0.000000 6 H 2.244427 3.460249 2.974088 2.971722 0.957931 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002622 0.007912 0.000022 2 9 0 -0.592291 1.462130 -0.005416 3 9 0 -0.541297 -0.759036 1.267762 4 9 0 -0.536589 -0.766946 -1.264925 5 8 0 1.605810 0.139262 0.002452 6 1 0 2.148396 -0.650188 0.003285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1076429 4.0186101 3.9816551 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.0869568051 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Projected CNDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266574360 A.U. after 12 cycles Convg = 0.2887D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.23104 -24.70657 -24.70633 -24.70631 -19.17576 Alpha occ. eigenvalues -- -5.39305 -3.75309 -3.75270 -3.75141 -1.25003 Alpha occ. eigenvalues -- -1.22286 -1.22141 -1.06231 -0.62935 -0.57128 Alpha occ. eigenvalues -- -0.53960 -0.53799 -0.49222 -0.48480 -0.48437 Alpha occ. eigenvalues -- -0.46400 -0.46195 -0.44296 -0.41641 -0.38648 Alpha virt. eigenvalues -- -0.03757 0.01129 0.03136 0.03145 0.05898 Alpha virt. eigenvalues -- 0.10314 0.10738 0.11819 0.12224 0.15267 Alpha virt. eigenvalues -- 0.16905 0.17576 0.19531 0.20649 0.22384 Alpha virt. eigenvalues -- 0.24392 0.26719 0.27931 0.28079 0.28564 Alpha virt. eigenvalues -- 0.29869 0.30070 0.31125 0.36124 0.37037 Alpha virt. eigenvalues -- 0.37485 0.40212 0.40372 0.41712 0.43671 Alpha virt. eigenvalues -- 0.45227 0.54332 0.63451 0.67155 0.69617 Alpha virt. eigenvalues -- 0.70313 0.76690 0.85028 0.99658 1.04249 Alpha virt. eigenvalues -- 1.07318 1.14079 1.16115 1.22228 1.28416 Alpha virt. eigenvalues -- 1.29606 1.29810 1.33343 1.33552 1.35968 Alpha virt. eigenvalues -- 1.37639 1.39125 1.39825 1.42107 1.44816 Alpha virt. eigenvalues -- 1.45783 1.50144 1.53422 1.62733 1.65225 Alpha virt. eigenvalues -- 1.65256 1.77707 1.77771 1.86988 1.88466 Alpha virt. eigenvalues -- 1.89364 1.91156 1.95913 1.97026 1.97526 Alpha virt. eigenvalues -- 2.14564 2.16465 2.21325 2.23458 2.25166 Alpha virt. eigenvalues -- 2.28102 2.31032 2.48753 2.56245 2.57408 Alpha virt. eigenvalues -- 2.81451 2.88957 3.05639 3.09708 3.73981 Alpha virt. eigenvalues -- 3.89754 4.12911 4.97433 5.03489 5.77313 Alpha virt. eigenvalues -- 5.83244 6.27389 6.29452 6.29660 6.31581 Alpha virt. eigenvalues -- 6.31628 6.36982 6.38789 6.40201 6.40318 Alpha virt. eigenvalues -- 6.84954 6.86981 6.87649 7.16030 7.35530 Alpha virt. eigenvalues -- 8.98012 8.99231 8.99293 9.00348 9.07079 Alpha virt. eigenvalues -- 9.07268 9.09964 9.10192 9.12898 9.21536 Alpha virt. eigenvalues -- 9.33691 9.38003 9.42744 9.46793 9.48256 Alpha virt. eigenvalues -- 11.58043 11.58338 11.62230 49.91561 66.79009 Alpha virt. eigenvalues -- 66.79540 66.82056 141.38331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 10.925048 0.236865 0.233023 0.232991 0.124722 0.010361 2 F 0.236865 9.286077 0.006295 0.006285 0.032160 0.000802 3 F 0.233023 0.006295 9.294503 0.002382 0.035456 -0.007372 4 F 0.232991 0.006285 0.002382 9.294713 0.035376 -0.007381 5 O 0.124722 0.032160 0.035456 0.035376 8.379240 0.207264 6 H 0.010361 0.000802 -0.007372 -0.007381 0.207264 0.521961 Total atomic charges: 1 1 Si 2.236991 2 F -0.568485 3 F -0.564287 4 F -0.564366 5 O -0.814218 6 H 0.274366 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 2.236991 2 F -0.568485 3 F -0.564287 4 F -0.564366 5 O -0.539852 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 404.8163 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.7650 Y= -1.2962 Z= 0.0028 Tot= 2.1898 Quadrupole moment (Debye-Ang): XX= -29.9726 YY= -33.8119 ZZ= -34.9984 XY= -3.5908 XZ= 0.0093 YZ= -0.0058 Octapole moment (Debye-Ang**2): XXX= 2.2628 YYY= -4.3172 ZZZ= -0.0329 XYY= 2.8073 XXY= -8.2419 XXZ= 0.0017 XZZ= 0.0239 YZZ= 3.5495 YYZ= 0.0380 XYZ= -0.0197 Hexadecapole moment (Debye-Ang**3): XXXX= -131.7508 YYYY= -133.3644 ZZZZ= -130.3773 XXXY= -18.8345 XXXZ= 0.0369 YYYX= -1.7786 YYYZ= -0.0060 ZZZX= 0.0016 ZZZY= -0.0096 XXYY= -44.5725 XXZZ= -49.0580 YYZZ= -44.2658 XXYZ= -0.0213 YYXZ= -0.0088 ZZXY= -2.0797 N-N= 2.700869568051D+02 E-N=-2.125208109404D+03 KE= 6.637512093529D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000823555 0.000634334 0.000002034 2 9 -0.000946072 0.002195368 -0.000009451 3 9 -0.000878029 -0.001263553 0.002099792 4 9 -0.000871966 -0.001278074 -0.002096377 5 8 0.000873866 -0.000065848 -0.000001226 6 1 0.000998645 -0.000222226 0.000005227 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195368 RMS 0.001109938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002604251 RMS 0.001285778 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57214 R2 0.00000 0.55641 R3 0.00000 0.00000 0.55639 R4 0.00000 0.00000 0.00000 0.49597 R5 0.00000 0.00000 0.00000 0.00000 0.55921 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.25000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.04226 D2 0.00000 0.00000 0.00000 0.04226 D3 0.00000 0.00000 0.00000 0.00000 0.04226 Eigenvalues --- 0.04226 0.16000 0.16321 0.16963 0.25000 Eigenvalues --- 0.25000 0.25000 0.49597 0.55639 0.55641 Eigenvalues --- 0.55921 0.572141000.000001000.000001000.00000 RFO step: Lambda=-5.19892394D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00437423 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96916 0.00239 0.00000 0.00418 0.00418 2.97334 R2 2.98267 0.00260 0.00000 0.00468 0.00468 2.98735 R3 2.98268 0.00260 0.00000 0.00468 0.00468 2.98736 R4 3.03974 0.00184 0.00000 0.00371 0.00371 3.04345 R5 1.81023 0.00075 0.00000 0.00135 0.00135 1.81158 A1 1.89867 -0.00002 0.00000 -0.00005 -0.00005 1.89862 A2 1.89890 -0.00002 0.00000 -0.00005 -0.00005 1.89884 A3 1.87737 0.00009 0.00000 0.00036 0.00036 1.87774 A4 1.86234 0.00003 0.00000 0.00008 0.00008 1.86242 A5 1.96267 -0.00004 0.00000 -0.00018 -0.00018 1.96249 A6 1.96252 -0.00004 0.00000 -0.00017 -0.00017 1.96235 A7 2.09120 0.00125 0.00000 0.00780 0.00780 2.09900 D1 -3.13858 0.00000 0.00000 -0.00004 -0.00004 -3.13861 D2 1.05447 -0.00001 0.00000 -0.00011 -0.00011 1.05436 D3 -1.04826 0.00001 0.00000 0.00004 0.00004 -1.04822 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.012319 0.001800 NO RMS Displacement 0.004373 0.001200 NO Predicted change in Energy=-2.598745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.001424 0.007803 0.000014 2 9 0 -0.593108 1.464565 -0.005423 3 9 0 -0.543992 -0.759824 1.269782 4 9 0 -0.539312 -0.767740 -1.266954 5 8 0 1.606725 0.137385 0.002446 6 1 0 2.154916 -0.649054 0.003315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.573421 0.000000 3 F 1.580835 2.564463 0.000000 4 F 1.580844 2.564672 2.536753 0.000000 5 O 1.610525 2.569189 2.652679 2.652565 0.000000 6 H 2.251444 3.466857 2.983339 2.981029 0.958646 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002596 0.007960 0.000019 2 9 0 -0.593620 1.464034 -0.005418 3 9 0 -0.541932 -0.760297 1.269788 4 9 0 -0.537243 -0.768207 -1.266948 5 8 0 1.607746 0.139399 0.002452 6 1 0 2.156846 -0.646406 0.003321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0949381 4.0066711 3.9701924 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6879964006 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266606007 A.U. after 8 cycles Convg = 0.3139D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000873044 0.000154976 0.000002149 2 9 -0.000224465 0.000532309 -0.000003252 3 9 -0.000266151 -0.000309418 0.000567473 4 9 -0.000264854 -0.000313538 -0.000566628 5 8 -0.000192023 -0.000336436 -0.000003503 6 1 0.000074449 0.000272106 0.000003761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873044 RMS 0.000359612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000697344 RMS 0.000318253 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.22D+00 RLast= 1.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54256 R2 -0.03515 0.51504 R3 -0.03518 -0.04139 0.51497 R4 0.00258 -0.00041 -0.00040 0.52543 R5 0.00652 0.00557 0.00558 0.01801 0.56940 A1 0.00186 0.00197 0.00197 0.00184 0.00085 A2 0.00192 0.00204 0.00204 0.00189 0.00087 A3 0.00221 0.00216 0.00217 0.00371 0.00196 A4 -0.00002 -0.00005 -0.00005 0.00028 0.00018 A5 -0.00279 -0.00286 -0.00286 -0.00369 -0.00184 A6 -0.00291 -0.00299 -0.00300 -0.00376 -0.00187 A7 -0.01880 -0.02188 -0.02189 -0.00230 0.00168 D1 0.00006 0.00007 0.00007 0.00004 0.00002 D2 -0.00270 -0.00283 -0.00283 -0.00299 -0.00142 D3 0.00285 0.00299 0.00299 0.00311 0.00147 A1 A2 A3 A4 A5 A1 0.25002 A2 0.00002 0.25002 A3 0.00013 0.00013 0.25035 A4 0.00002 0.00002 0.00004 0.25000 A5 -0.00009 -0.00009 -0.00031 -0.00004 0.25026 A6 -0.00009 -0.00009 -0.00031 -0.00004 0.00026 A7 0.00091 0.00095 0.00088 -0.00005 -0.00125 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -0.00005 -0.00005 -0.00022 -0.00003 0.00017 D3 0.00005 0.00005 0.00023 0.00003 -0.00018 A6 A7 D1 D2 D3 A6 0.25026 A7 -0.00132 0.14857 D1 0.00000 0.00003 0.04226 D2 0.00017 -0.00128 0.00000 0.04236 D3 -0.00017 0.00136 0.00000 -0.00011 0.04236 Eigenvalues --- 0.04226 0.14353 0.16396 0.16961 0.24993 Eigenvalues --- 0.25000 0.25041 0.45155 0.51916 0.55640 Eigenvalues --- 0.56775 0.577631000.000001000.000001000.00000 RFO step: Lambda=-1.66934468D-06. Quartic linear search produced a step of 0.26875. Iteration 1 RMS(Cart)= 0.00161411 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97334 0.00058 0.00112 0.00029 0.00141 2.97475 R2 2.98735 0.00070 0.00126 0.00047 0.00173 2.98908 R3 2.98736 0.00070 0.00126 0.00047 0.00173 2.98909 R4 3.04345 -0.00013 0.00100 -0.00121 -0.00021 3.04324 R5 1.81158 -0.00017 0.00036 -0.00072 -0.00036 1.81122 A1 1.89862 -0.00005 -0.00001 -0.00031 -0.00032 1.89830 A2 1.89884 -0.00005 -0.00001 -0.00032 -0.00033 1.89851 A3 1.87774 -0.00006 0.00010 -0.00047 -0.00038 1.87736 A4 1.86242 0.00001 0.00002 0.00018 0.00021 1.86263 A5 1.96249 0.00007 -0.00005 0.00043 0.00038 1.96287 A6 1.96235 0.00007 -0.00004 0.00044 0.00040 1.96275 A7 2.09900 0.00038 0.00210 0.00109 0.00319 2.10219 D1 -3.13861 0.00000 -0.00001 -0.00004 -0.00005 -3.13866 D2 1.05436 0.00005 -0.00003 0.00040 0.00037 1.05473 D3 -1.04822 -0.00006 0.00001 -0.00047 -0.00046 -1.04868 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.003961 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.309346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002527 0.007500 0.000015 2 9 0 -0.591487 1.465279 -0.005419 3 9 0 -0.543942 -0.759886 1.270615 4 9 0 -0.539291 -0.767798 -1.267784 5 8 0 1.607739 0.136797 0.002440 6 1 0 2.158193 -0.647831 0.003346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.574168 0.000000 3 F 1.581751 2.565519 0.000000 4 F 1.581760 2.565721 2.538416 0.000000 5 O 1.610413 2.569343 2.653684 2.653582 0.000000 6 H 2.253080 3.467860 2.986647 2.984390 0.958458 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002885 0.007695 0.000019 2 9 0 -0.587694 1.466870 -0.005415 3 9 0 -0.545390 -0.758401 1.270620 4 9 0 -0.540757 -0.766324 -1.267780 5 8 0 1.608397 0.133211 0.002445 6 1 0 2.157002 -0.652711 0.003351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0918649 4.0021797 3.9678904 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.5795159391 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266608290 A.U. after 7 cycles Convg = 0.6968D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000315842 0.000044738 0.000001327 2 9 -0.000024048 0.000006977 -0.000001288 3 9 -0.000020032 -0.000004351 0.000001351 4 9 -0.000020085 -0.000004670 -0.000001108 5 8 -0.000290711 -0.000142334 -0.000004013 6 1 0.000039034 0.000099640 0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315842 RMS 0.000110426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257061 RMS 0.000080087 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 9.88D-01 RLast= 4.40D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.55054 R2 -0.02425 0.52967 R3 -0.02422 -0.02670 0.52973 R4 0.04112 0.04560 0.04566 0.54411 R5 0.01312 0.01323 0.01324 0.01577 0.56793 A1 0.00806 0.00925 0.00925 0.00146 -0.00021 A2 0.00830 0.00952 0.00952 0.00150 -0.00022 A3 0.00422 0.00442 0.00442 0.00110 0.00111 A4 -0.00152 -0.00174 -0.00174 0.00215 0.00079 A5 -0.00887 -0.00997 -0.00997 -0.00298 -0.00075 A6 -0.00911 -0.01024 -0.01025 -0.00299 -0.00074 A7 -0.03319 -0.03821 -0.03822 0.01229 0.00692 D1 0.00024 0.00027 0.00027 0.00005 -0.00001 D2 0.00416 0.00535 0.00536 -0.00006 -0.00191 D3 -0.00360 -0.00470 -0.00470 0.00023 0.00191 A1 A2 A3 A4 A5 A1 0.24934 A2 -0.00067 0.24931 A3 -0.00055 -0.00056 0.24995 A4 0.00051 0.00052 0.00033 0.24979 A5 0.00063 0.00065 0.00037 -0.00053 0.24949 A6 0.00066 0.00068 0.00039 -0.00055 -0.00053 A7 0.00496 0.00510 0.00345 -0.00192 -0.00538 D1 -0.00002 -0.00002 -0.00002 0.00001 0.00002 D2 -0.00019 -0.00019 -0.00072 0.00032 0.00037 D3 0.00015 0.00016 0.00069 -0.00029 -0.00034 A6 A7 D1 D2 D3 A6 0.24944 A7 -0.00556 0.13232 D1 0.00002 0.00014 0.04226 D2 0.00038 0.00150 0.00000 0.04282 D3 -0.00035 -0.00119 0.00000 -0.00056 0.04281 Eigenvalues --- 0.04225 0.11742 0.16413 0.16964 0.24840 Eigenvalues --- 0.25000 0.25033 0.44460 0.55395 0.55640 Eigenvalues --- 0.56779 0.614301000.000001000.000001000.00000 RFO step: Lambda=-8.52156968D-07. Quartic linear search produced a step of 0.50009. Iteration 1 RMS(Cart)= 0.00144320 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97475 0.00002 0.00071 -0.00015 0.00056 2.97530 R2 2.98908 0.00001 0.00086 -0.00022 0.00065 2.98972 R3 2.98909 0.00001 0.00087 -0.00022 0.00065 2.98974 R4 3.04324 -0.00026 -0.00011 -0.00061 -0.00072 3.04252 R5 1.81122 -0.00005 -0.00018 -0.00002 -0.00020 1.81102 A1 1.89830 -0.00003 -0.00016 -0.00018 -0.00034 1.89796 A2 1.89851 -0.00003 -0.00016 -0.00019 -0.00035 1.89816 A3 1.87736 0.00001 -0.00019 0.00001 -0.00018 1.87718 A4 1.86263 -0.00003 0.00010 -0.00008 0.00002 1.86265 A5 1.96287 0.00004 0.00019 0.00021 0.00040 1.96327 A6 1.96275 0.00004 0.00020 0.00021 0.00041 1.96316 A7 2.10219 0.00015 0.00160 0.00188 0.00348 2.10566 D1 -3.13866 0.00000 -0.00002 -0.00011 -0.00014 -3.13880 D2 1.05473 0.00001 0.00018 -0.00002 0.00017 1.05490 D3 -1.04868 -0.00001 -0.00023 -0.00021 -0.00045 -1.04913 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003883 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-9.300911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.002797 0.007302 0.000007 2 9 0 -0.590702 1.465610 -0.005411 3 9 0 -0.544578 -0.759665 1.270897 4 9 0 -0.539990 -0.767555 -1.268073 5 8 0 1.607664 0.136170 0.002406 6 1 0 2.160588 -0.646589 0.003414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.574463 0.000000 3 F 1.582093 2.565724 0.000000 4 F 1.582103 2.565914 2.538987 0.000000 5 O 1.610034 2.569102 2.654004 2.653913 0.000000 6 H 2.254694 3.468582 2.989519 2.987379 0.958351 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003161 0.007477 0.000018 2 9 0 -0.583236 1.468656 -0.005062 3 9 0 -0.547706 -0.757017 1.270890 4 9 0 -0.543624 -0.764531 -1.268083 5 8 0 1.608636 0.128533 0.002140 6 1 0 2.157745 -0.656907 0.002924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0912615 4.0004788 3.9673650 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.5481721998 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266608126 A.U. after 7 cycles Convg = 0.2978D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000063765 -0.000031829 0.000000768 2 9 0.000061852 -0.000179423 -0.000000475 3 9 0.000089986 0.000099115 -0.000201473 4 9 0.000089466 0.000100211 0.000201482 5 8 -0.000124530 0.000003112 -0.000003737 6 1 -0.000053009 0.000008815 0.000003435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201482 RMS 0.000099074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242310 RMS 0.000113827 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 Trust test=-1.76D-01 RLast= 3.83D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.56946 R2 0.00055 0.56216 R3 0.00061 0.00583 0.56229 R4 0.03454 0.03771 0.03770 0.47614 R5 0.00980 0.00851 0.00849 -0.00632 0.56314 A1 0.00449 0.00490 0.00489 -0.00762 -0.00352 A2 0.00482 0.00527 0.00527 -0.00795 -0.00365 A3 0.00250 0.00212 0.00212 -0.00486 -0.00024 A4 -0.00193 -0.00238 -0.00238 0.00347 0.00129 A5 -0.00452 -0.00450 -0.00449 0.00784 0.00278 A6 -0.00477 -0.00477 -0.00476 0.00813 0.00288 A7 -0.02359 -0.02448 -0.02442 0.05214 0.01971 D1 0.00052 0.00059 0.00059 -0.00064 -0.00022 D2 0.00570 0.00806 0.00807 -0.00243 -0.00421 D3 -0.00455 -0.00674 -0.00675 0.00115 0.00376 A1 A2 A3 A4 A5 A1 0.24858 A2 -0.00150 0.24842 A3 -0.00131 -0.00137 0.24961 A4 0.00078 0.00080 0.00050 0.24974 A5 0.00160 0.00169 0.00118 -0.00085 0.24833 A6 0.00166 0.00176 0.00122 -0.00086 -0.00174 A7 0.00871 0.00925 0.00645 -0.00211 -0.01032 D1 -0.00014 -0.00015 -0.00008 0.00000 0.00018 D2 -0.00056 -0.00054 -0.00138 0.00043 0.00099 D3 0.00026 0.00023 0.00121 -0.00043 -0.00062 A6 A7 D1 D2 D3 A6 0.24818 A7 -0.01078 0.09572 D1 0.00018 0.00107 0.04225 D2 0.00100 0.00063 0.00006 0.04329 D3 -0.00062 0.00159 -0.00008 -0.00090 0.04298 Eigenvalues --- 0.04207 0.07887 0.16476 0.16964 0.24842 Eigenvalues --- 0.25000 0.25055 0.45578 0.55640 0.56185 Eigenvalues --- 0.56857 0.604691000.000001000.000001000.00000 RFO step: Lambda=-1.27958406D-07. Quartic linear search produced a step of -0.68903. Iteration 1 RMS(Cart)= 0.00102129 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97530 -0.00019 -0.00038 -0.00007 -0.00046 2.97485 R2 2.98972 -0.00024 -0.00045 -0.00011 -0.00056 2.98917 R3 2.98974 -0.00024 -0.00045 -0.00011 -0.00056 2.98918 R4 3.04252 -0.00018 0.00049 -0.00045 0.00005 3.04257 R5 1.81102 -0.00003 0.00014 -0.00008 0.00006 1.81108 A1 1.89796 0.00001 0.00024 -0.00002 0.00021 1.89817 A2 1.89816 0.00001 0.00024 -0.00003 0.00022 1.89838 A3 1.87718 0.00002 0.00012 0.00006 0.00018 1.87736 A4 1.86265 -0.00002 -0.00001 -0.00012 -0.00013 1.86252 A5 1.96327 -0.00001 -0.00027 0.00005 -0.00022 1.96305 A6 1.96316 -0.00001 -0.00028 0.00006 -0.00023 1.96293 A7 2.10566 -0.00008 -0.00240 0.00012 -0.00227 2.10339 D1 -3.13880 0.00000 0.00009 0.00004 0.00013 -3.13866 D2 1.05490 -0.00002 -0.00011 0.00000 -0.00012 1.05478 D3 -1.04913 0.00002 0.00031 0.00007 0.00038 -1.04875 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-3.924020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003271 0.007778 0.000029 2 9 0 -0.590625 1.465664 -0.005407 3 9 0 -0.543555 -0.759478 1.270615 4 9 0 -0.538915 -0.767383 -1.267755 5 8 0 1.608143 0.136893 0.002455 6 1 0 2.159424 -0.647062 0.003367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.574222 0.000000 3 F 1.581798 2.565483 0.000000 4 F 1.581808 2.565677 2.538386 0.000000 5 O 1.610060 2.569100 2.653585 2.653489 0.000000 6 H 2.253402 3.467918 2.987415 2.985173 0.958382 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003045 0.007644 0.000019 2 9 0 -0.586240 1.467400 -0.005417 3 9 0 -0.546203 -0.757879 1.270605 4 9 0 -0.541588 -0.765800 -1.267765 5 8 0 1.608317 0.131687 0.002445 6 1 0 2.157117 -0.654006 0.003357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0922208 4.0021726 3.9681286 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.5857813988 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266608480 A.U. after 7 cycles Convg = 0.2693D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000067466 0.000020008 0.000000927 2 9 -0.000006885 -0.000016773 -0.000000849 3 9 0.000002630 0.000006910 -0.000015598 4 9 0.000002808 0.000006249 0.000015688 5 8 -0.000105100 -0.000059371 -0.000003944 6 1 0.000039080 0.000042977 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105100 RMS 0.000036399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089678 RMS 0.000030847 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 5 Trust test= 4.85D-01 RLast= 1.44D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.54767 R2 -0.02630 0.52966 R3 -0.02629 -0.02673 0.52967 R4 0.00415 -0.00368 -0.00374 0.39828 R5 0.00221 -0.00198 -0.00200 -0.01096 0.56703 A1 0.00291 0.00296 0.00295 -0.00605 -0.00310 A2 0.00304 0.00311 0.00311 -0.00668 -0.00327 A3 0.00177 0.00168 0.00168 0.00782 0.00217 A4 -0.00231 -0.00413 -0.00414 -0.01517 -0.00066 A5 -0.00245 -0.00156 -0.00155 0.00935 0.00218 A6 -0.00260 -0.00172 -0.00171 0.00970 0.00226 A7 -0.01567 -0.01543 -0.01536 0.05889 0.02191 D1 0.00016 0.00035 0.00035 0.00155 0.00011 D2 0.00419 0.00738 0.00740 0.00137 -0.00510 D3 -0.00377 -0.00653 -0.00654 0.00237 0.00546 A1 A2 A3 A4 A5 A1 0.24884 A2 -0.00124 0.24868 A3 -0.00134 -0.00136 0.24800 A4 0.00109 0.00103 0.00363 0.24467 A5 0.00122 0.00133 0.00046 -0.00017 0.24870 A6 0.00128 0.00140 0.00048 -0.00016 -0.00137 A7 0.00874 0.00931 0.00669 -0.00176 -0.01066 D1 -0.00015 -0.00015 -0.00040 0.00054 0.00008 D2 -0.00071 -0.00065 -0.00269 0.00197 0.00101 D3 0.00042 0.00037 0.00184 -0.00081 -0.00089 A6 A7 D1 D2 D3 A6 0.24855 A7 -0.01112 0.09286 D1 0.00008 0.00116 0.04219 D2 0.00100 -0.00027 -0.00005 0.04330 D3 -0.00088 0.00263 -0.00009 -0.00113 0.04319 Eigenvalues --- 0.04194 0.07554 0.16381 0.16963 0.24518 Eigenvalues --- 0.25000 0.25064 0.41065 0.48430 0.55640 Eigenvalues --- 0.56589 0.571671000.000001000.000001000.00000 RFO step: Lambda=-1.46496741D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00047769 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97485 -0.00001 0.00000 0.00002 0.00002 2.97487 R2 2.98917 -0.00002 0.00000 0.00000 0.00000 2.98917 R3 2.98918 -0.00002 0.00000 0.00000 0.00000 2.98919 R4 3.04257 -0.00007 0.00000 -0.00038 -0.00038 3.04220 R5 1.81108 -0.00001 0.00000 -0.00007 -0.00007 1.81101 A1 1.89817 -0.00001 0.00000 -0.00010 -0.00010 1.89808 A2 1.89838 -0.00001 0.00000 -0.00010 -0.00010 1.89828 A3 1.87736 0.00000 0.00000 -0.00002 -0.00002 1.87735 A4 1.86252 -0.00001 0.00000 -0.00004 -0.00004 1.86247 A5 1.96305 0.00001 0.00000 0.00012 0.00012 1.96317 A6 1.96293 0.00001 0.00000 0.00012 0.00012 1.96306 A7 2.10339 0.00009 0.00000 0.00128 0.00128 2.10467 D1 -3.13866 0.00000 0.00000 -0.00006 -0.00006 -3.13872 D2 1.05478 0.00000 0.00000 0.00000 0.00000 1.05478 D3 -1.04875 0.00000 0.00000 -0.00012 -0.00012 -1.04886 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001282 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-7.324806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5742 -DE/DX = 0. ! ! R2 R(1,3) 1.5818 -DE/DX = 0. ! ! R3 R(1,4) 1.5818 -DE/DX = 0. ! ! R4 R(1,5) 1.6101 -DE/DX = -0.0001 ! ! R5 R(5,6) 0.9584 -DE/DX = 0. ! ! A1 A(2,1,3) 108.7574 -DE/DX = 0. ! ! A2 A(2,1,4) 108.769 -DE/DX = 0. ! ! A3 A(2,1,5) 107.5649 -DE/DX = 0. ! ! A4 A(3,1,4) 106.7143 -DE/DX = 0. ! ! A5 A(3,1,5) 112.4745 -DE/DX = 0. ! ! A6 A(4,1,5) 112.4678 -DE/DX = 0. ! ! A7 A(1,5,6) 120.5155 -DE/DX = 0.0001 ! ! D1 D(2,1,5,6) -179.8322 -DE/DX = 0. ! ! D2 D(3,1,5,6) 60.4346 -DE/DX = 0. ! ! D3 D(4,1,5,6) -60.0887 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003020 0.007654 0.000019 2 9 0 -0.590875 1.465540 -0.005417 3 9 0 -0.543805 -0.759601 1.270605 4 9 0 -0.539165 -0.767507 -1.267765 5 8 0 1.607893 0.136769 0.002445 6 1 0 2.159174 -0.647186 0.003357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.574222 0.000000 3 F 1.581798 2.565483 0.000000 4 F 1.581808 2.565677 2.538386 0.000000 5 O 1.610060 2.569100 2.653585 2.653489 0.000000 6 H 2.253402 3.467918 2.987415 2.985173 0.958382 6 6 H 0.000000 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003045 0.007644 0.000019 2 9 0 -0.586240 1.467400 -0.005417 3 9 0 -0.546203 -0.757879 1.270605 4 9 0 -0.541588 -0.765800 -1.267765 5 8 0 1.608317 0.131687 0.002445 6 1 0 2.157117 -0.654006 0.003357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0922208 4.0021726 3.9681286 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.23268 -24.70663 -24.70624 -24.70622 -19.17613 Alpha occ. eigenvalues -- -5.39429 -3.75434 -3.75396 -3.75268 -1.24904 Alpha occ. eigenvalues -- -1.22221 -1.22064 -1.06200 -0.62981 -0.57110 Alpha occ. eigenvalues -- -0.53902 -0.53758 -0.49144 -0.48416 -0.48377 Alpha occ. eigenvalues -- -0.46351 -0.46168 -0.44268 -0.41598 -0.38663 Alpha virt. eigenvalues -- -0.03793 0.01095 0.03130 0.03133 0.05876 Alpha virt. eigenvalues -- 0.10200 0.10678 0.11730 0.12121 0.15212 Alpha virt. eigenvalues -- 0.16886 0.17542 0.19517 0.20652 0.22339 Alpha virt. eigenvalues -- 0.24352 0.26702 0.27909 0.28041 0.28536 Alpha virt. eigenvalues -- 0.29868 0.30149 0.31090 0.36082 0.36983 Alpha virt. eigenvalues -- 0.37466 0.40201 0.40322 0.41612 0.43548 Alpha virt. eigenvalues -- 0.45123 0.54407 0.63377 0.67127 0.69444 Alpha virt. eigenvalues -- 0.70178 0.76521 0.84960 0.99663 1.04234 Alpha virt. eigenvalues -- 1.07390 1.13978 1.16014 1.22170 1.28340 Alpha virt. eigenvalues -- 1.29516 1.29713 1.33335 1.33556 1.35886 Alpha virt. eigenvalues -- 1.37520 1.39177 1.39648 1.42093 1.44869 Alpha virt. eigenvalues -- 1.45831 1.50194 1.53440 1.62648 1.65132 Alpha virt. eigenvalues -- 1.65250 1.77537 1.77760 1.86964 1.88360 Alpha virt. eigenvalues -- 1.89320 1.91209 1.95923 1.97002 1.97464 Alpha virt. eigenvalues -- 2.14481 2.16323 2.21342 2.23199 2.24980 Alpha virt. eigenvalues -- 2.27790 2.30798 2.48340 2.55658 2.57048 Alpha virt. eigenvalues -- 2.81412 2.88165 3.04758 3.08965 3.73906 Alpha virt. eigenvalues -- 3.89631 4.12814 4.97426 5.03481 5.77234 Alpha virt. eigenvalues -- 5.83232 6.27382 6.29397 6.29685 6.31600 Alpha virt. eigenvalues -- 6.31647 6.37028 6.38713 6.40092 6.40189 Alpha virt. eigenvalues -- 6.84850 6.86869 6.87188 7.16277 7.35250 Alpha virt. eigenvalues -- 8.98036 8.99255 8.99314 9.00335 9.06990 Alpha virt. eigenvalues -- 9.07181 9.09862 9.10114 9.12781 9.21395 Alpha virt. eigenvalues -- 9.33432 9.37740 9.42431 9.46402 9.47843 Alpha virt. eigenvalues -- 11.57557 11.57925 11.61708 49.91375 66.78906 Alpha virt. eigenvalues -- 66.79422 66.81919 141.37941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 10.922658 0.238287 0.235852 0.235825 0.128703 0.009577 2 F 0.238287 9.283002 0.005991 0.005980 0.032137 0.000862 3 F 0.235852 0.005991 9.290428 0.002055 0.034737 -0.007258 4 F 0.235825 0.005980 0.002055 9.290617 0.034663 -0.007266 5 O 0.128703 0.032137 0.034737 0.034663 8.375549 0.208333 6 H 0.009577 0.000862 -0.007258 -0.007266 0.208333 0.520789 Total atomic charges: 1 1 Si 2.229098 2 F -0.566259 3 F -0.561805 4 F -0.561874 5 O -0.814122 6 H 0.274961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 2.229098 2 F -0.566259 3 F -0.561805 4 F -0.561874 5 O -0.539160 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 406.1145 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.7918 Y= -1.2966 Z= 0.0029 Tot= 2.2117 Quadrupole moment (Debye-Ang): XX= -29.9280 YY= -33.8339 ZZ= -35.0383 XY= -3.6091 XZ= 0.0097 YZ= -0.0059 Octapole moment (Debye-Ang**2): XXX= 2.5075 YYY= -4.3493 ZZZ= -0.0329 XYY= 2.8405 XXY= -8.2534 XXZ= 0.0029 XZZ= 0.0592 YZZ= 3.5699 YYZ= 0.0382 XYZ= -0.0197 Hexadecapole moment (Debye-Ang**3): XXXX= -131.5519 YYYY= -133.7959 ZZZZ= -130.9454 XXXY= -19.0257 XXXZ= 0.0387 YYYX= -1.7799 YYYZ= -0.0056 ZZZX= 0.0006 ZZZY= -0.0094 XXYY= -44.6191 XXZZ= -49.2600 YYZZ= -44.4173 XXYZ= -0.0222 YYXZ= -0.0089 ZZXY= -2.0759 N-N= 2.695857813988D+02 E-N=-2.124179308858D+03 KE= 6.637216952088D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-311++G(2d,2p)|F3H1O1Si1|PCUSER|21-Mar-2003| 0||# B3LYP/6-311++G(2D,2P) FOPT FREQ||SiF3-OH||0,1|Si,0.0030204576,0.0 076536704,0.0000194672|F,-0.5908747027,1.4655403006,-0.0054167616|F,-0 .5438051825,-0.7596014871,1.2706050272|F,-0.5391647704,-0.7675073397,- 1.2677647317|O,1.6078927449,0.1367688673,0.0024448167|H,2.1591735353,- 0.6471855888,0.0033571209||Version=x86-Win32-G98RevA.11.4|HF=-665.2666 085|RMSD=2.693e-009|RMSF=3.640e-005|Dipole=0.7065614,-0.507875,0.00115 21|PG=C01 [X(F3H1O1Si1)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 33 minutes 45.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. --------------------------------------------------------- #N Geom=AllCheck Guess=TCheck RB3LYP/6-311++G(2d,2p) Freq --------------------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/14=103,40=1/2; 3/5=4,6=6,7=1212,11=2,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-5/2; 8/6=4,11=11,23=2,27=524288000/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------- SiF3-OH ------- Redundant internal coordinates taken from checkpoint file: sf3oh_ob2p.chk Charge = 0 Multiplicity = 1 Si,0,0.0030204576,0.0076536704,0.0000194672 F,0,-0.5908747027,1.4655403006,-0.0054167616 F,0,-0.5438051825,-0.7596014871,1.2706050272 F,0,-0.5391647704,-0.7675073397,-1.2677647317 O,0,1.6078927449,0.1367688673,0.0024448167 H,0,2.1591735353,-0.6471855888,0.0033571209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.5742 calculate D2E/DX2 analyticall! ! R2 R(1,3) 1.5818 calculate D2E/DX2 analyticall! ! R3 R(1,4) 1.5818 calculate D2E/DX2 analyticall! ! R4 R(1,5) 1.6101 calculate D2E/DX2 analyticall! ! R5 R(5,6) 0.9584 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 108.7574 calculate D2E/DX2 analyticall! ! A2 A(2,1,4) 108.769 calculate D2E/DX2 analyticall! ! A3 A(2,1,5) 107.5649 calculate D2E/DX2 analyticall! ! A4 A(3,1,4) 106.7143 calculate D2E/DX2 analyticall! ! A5 A(3,1,5) 112.4745 calculate D2E/DX2 analyticall! ! A6 A(4,1,5) 112.4678 calculate D2E/DX2 analyticall! ! A7 A(1,5,6) 120.5155 calculate D2E/DX2 analyticall! ! D1 D(2,1,5,6) -179.8322 calculate D2E/DX2 analyticall! ! D2 D(3,1,5,6) 60.4346 calculate D2E/DX2 analyticall! ! D3 D(4,1,5,6) -60.0887 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003020 0.007654 0.000019 2 9 0 -0.590875 1.465540 -0.005417 3 9 0 -0.543805 -0.759601 1.270605 4 9 0 -0.539165 -0.767507 -1.267765 5 8 0 1.607893 0.136769 0.002445 6 1 0 2.159174 -0.647186 0.003357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 F 1.574222 0.000000 3 F 1.581798 2.565483 0.000000 4 F 1.581808 2.565677 2.538386 0.000000 5 O 1.610060 2.569100 2.653585 2.653489 0.000000 6 H 2.253402 3.467918 2.987415 2.985173 0.958382 6 6 H 0.000000 Interatomic angles: F2-Si1-F3=108.7574 F2-Si1-F4=108.769 F3-Si1-F4=106.7143 F2-F3-F4= 60.3538 F2-Si1-O5=107.5649 F3-Si1-O5=112.4745 F3-F2-O5= 62.2365 F4-Si1-O5=112.4678 F4-F2-O5= 62.2314 F3-F4-O5= 61.4273 F2-Si1-H6=129.0583 F3-Si1-H6=100.873 F2-F3-H6= 76.8781 F4-Si1-H6=100.7632 F2-F4-H6= 76.9167 F3-F4-H6= 64.8948 Si1-O5-H6=120.5155 F2-O5-H6=156.2605 F3-O5-H6=100.9326 F4-O5-H6=100.7853 Stoichiometry F3HOSi Framework group C1[X(F3HOSi)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.003045 0.007644 0.000019 2 9 0 -0.586240 1.467400 -0.005417 3 9 0 -0.546203 -0.757879 1.270605 4 9 0 -0.541588 -0.765800 -1.267765 5 8 0 1.608317 0.131687 0.002445 6 1 0 2.157117 -0.654006 0.003357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0922208 4.0021726 3.9681286 Isotopes: Si-28,F-19,F-19,F-19,O-16,H-1 Standard basis: 6-311++G(2d,2p) (5D, 7F) There are 153 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 153 basis functions 236 primitive gaussians 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.5857813988 Hartrees. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T NBF= 153 NBsUse= 153 1.00D-04 NBFU= 153 Initial guess read from the checkpoint file: sf3oh_ob2p.chk Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -665.266608480 A.U. after 1 cycles Convg = 0.1038D-08 -V/T = 2.0023 S**2 = 0.0000 Range of M.O.s used for correlation: 1 153 NBasis= 153 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 153 NOA= 25 NOB= 25 NVA= 128 NVB= 128 **** Warning!!: The largest alpha MO coefficient is 0.27095659D+02 G2DrvN: will do 6 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 21 IRICut= 21 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 21 degrees of freedom in the 1st order CPHF. 20 vectors were produced by pass 0. AX will form 20 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 6 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 119 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.23268 -24.70663 -24.70624 -24.70622 -19.17613 Alpha occ. eigenvalues -- -5.39429 -3.75434 -3.75396 -3.75268 -1.24904 Alpha occ. eigenvalues -- -1.22221 -1.22064 -1.06200 -0.62981 -0.57110 Alpha occ. eigenvalues -- -0.53902 -0.53758 -0.49144 -0.48416 -0.48377 Alpha occ. eigenvalues -- -0.46351 -0.46168 -0.44268 -0.41598 -0.38663 Alpha virt. eigenvalues -- -0.03793 0.01095 0.03130 0.03133 0.05876 Alpha virt. eigenvalues -- 0.10200 0.10678 0.11730 0.12121 0.15212 Alpha virt. eigenvalues -- 0.16886 0.17542 0.19517 0.20652 0.22339 Alpha virt. eigenvalues -- 0.24352 0.26702 0.27909 0.28041 0.28536 Alpha virt. eigenvalues -- 0.29868 0.30149 0.31090 0.36082 0.36983 Alpha virt. eigenvalues -- 0.37466 0.40201 0.40322 0.41612 0.43548 Alpha virt. eigenvalues -- 0.45123 0.54407 0.63377 0.67127 0.69444 Alpha virt. eigenvalues -- 0.70178 0.76521 0.84960 0.99663 1.04234 Alpha virt. eigenvalues -- 1.07390 1.13978 1.16014 1.22170 1.28340 Alpha virt. eigenvalues -- 1.29516 1.29713 1.33335 1.33556 1.35886 Alpha virt. eigenvalues -- 1.37520 1.39177 1.39648 1.42093 1.44869 Alpha virt. eigenvalues -- 1.45831 1.50194 1.53440 1.62648 1.65132 Alpha virt. eigenvalues -- 1.65250 1.77537 1.77760 1.86964 1.88360 Alpha virt. eigenvalues -- 1.89320 1.91209 1.95923 1.97002 1.97464 Alpha virt. eigenvalues -- 2.14481 2.16323 2.21342 2.23199 2.24980 Alpha virt. eigenvalues -- 2.27790 2.30798 2.48340 2.55658 2.57048 Alpha virt. eigenvalues -- 2.81412 2.88165 3.04758 3.08965 3.73906 Alpha virt. eigenvalues -- 3.89631 4.12814 4.97426 5.03481 5.77234 Alpha virt. eigenvalues -- 5.83232 6.27382 6.29397 6.29685 6.31600 Alpha virt. eigenvalues -- 6.31647 6.37028 6.38713 6.40092 6.40189 Alpha virt. eigenvalues -- 6.84850 6.86869 6.87188 7.16277 7.35250 Alpha virt. eigenvalues -- 8.98036 8.99255 8.99314 9.00335 9.06990 Alpha virt. eigenvalues -- 9.07181 9.09862 9.10114 9.12781 9.21395 Alpha virt. eigenvalues -- 9.33432 9.37740 9.42431 9.46402 9.47843 Alpha virt. eigenvalues -- 11.57557 11.57925 11.61708 49.91375 66.78906 Alpha virt. eigenvalues -- 66.79422 66.81919 141.37941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 10.922658 0.238287 0.235852 0.235825 0.128703 0.009577 2 F 0.238287 9.283002 0.005991 0.005980 0.032137 0.000862 3 F 0.235852 0.005991 9.290428 0.002055 0.034737 -0.007258 4 F 0.235825 0.005980 0.002055 9.290617 0.034663 -0.007266 5 O 0.128703 0.032137 0.034737 0.034663 8.375549 0.208333 6 H 0.009577 0.000862 -0.007258 -0.007266 0.208333 0.520790 Total atomic charges: 1 1 Si 2.229098 2 F -0.566259 3 F -0.561805 4 F -0.561873 5 O -0.814122 6 H 0.274961 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 2.229098 2 F -0.566259 3 F -0.561805 4 F -0.561873 5 O -0.539160 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 406.1145 Charge= 0.0000 electrons Dipole moment (Debye): X= 1.7918 Y= -1.2966 Z= 0.0029 Tot= 2.2117 Quadrupole moment (Debye-Ang): XX= -29.9280 YY= -33.8339 ZZ= -35.0383 XY= -3.6091 XZ= 0.0097 YZ= -0.0059 Octapole moment (Debye-Ang**2): XXX= 2.5075 YYY= -4.3493 ZZZ= -0.0329 XYY= 2.8405 XXY= -8.2534 XXZ= 0.0029 XZZ= 0.0592 YZZ= 3.5699 YYZ= 0.0382 XYZ= -0.0197 Hexadecapole moment (Debye-Ang**3): XXXX= -131.5519 YYYY= -133.7959 ZZZZ= -130.9454 XXXY= -19.0257 XXXZ= 0.0387 YYYX= -1.7799 YYYZ= -0.0056 ZZZX= 0.0006 ZZZY= -0.0094 XXYY= -44.6191 XXZZ= -49.2600 YYZZ= -44.4173 XXYZ= -0.0222 YYXZ= -0.0089 ZZXY= -2.0759 N-N= 2.695857813988D+02 E-N=-2.124179306103D+03 KE= 6.637216940064D+02 Exact polarizability: 26.330 -0.347 24.644 -0.001 -0.003 24.032 Approx polarizability: 31.630 -0.400 31.370 0.002 -0.001 29.691 Full mass-weighted force constant matrix: Low frequencies --- -14.7220 -11.4925 -0.0017 0.0005 0.0008 12.0156 Low frequencies --- 113.4804 262.6888 276.3571 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 113.4235 262.6887 276.3560 Red. masses -- 1.1911 11.4524 6.4585 Frc consts -- 0.0090 0.4656 0.2906 IR Inten -- 102.3674 1.7017 18.5970 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 2 9 0.00 0.00 0.04 0.37 0.15 0.00 0.00 0.00 0.29 3 9 -0.05 0.04 0.00 -0.17 -0.25 -0.22 -0.20 0.15 -0.01 4 9 0.05 -0.04 0.00 -0.17 -0.26 0.23 0.21 -0.14 -0.01 5 8 0.00 0.00 0.00 -0.04 0.39 -0.01 0.00 0.00 -0.34 6 1 0.00 0.00 -0.99 0.23 0.58 0.00 0.00 -0.01 0.82 4 5 6 ?A ?A ?A Frequencies -- 360.7780 373.7134 382.9930 Red. masses -- 7.6260 18.2413 17.3146 Frc consts -- 0.5848 1.5010 1.4964 IR Inten -- 40.8049 43.7307 51.4677 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 -0.06 0.23 0.00 0.00 0.00 0.38 0.37 0.08 0.00 2 9 -0.13 0.24 0.00 0.00 0.00 -0.41 -0.35 -0.22 0.00 3 9 0.13 -0.17 -0.18 -0.24 -0.33 0.14 -0.28 0.08 -0.31 4 9 0.13 -0.17 0.18 0.24 0.33 0.14 -0.28 0.08 0.31 5 8 -0.02 -0.26 0.00 0.00 0.00 -0.49 0.43 -0.05 0.00 6 1 -0.52 -0.62 0.00 0.00 0.00 -0.27 0.34 -0.12 0.00 7 8 9 ?A ?A ?A Frequencies -- 762.5950 814.2583 960.5306 Red. masses -- 9.9826 1.4248 22.6083 Frc consts -- 3.4204 0.5566 12.2897 IR Inten -- 6.6078 175.7916 231.1013 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 -0.02 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.64 2 9 0.10 -0.26 0.00 0.05 -0.10 0.00 0.00 0.00 -0.03 3 9 0.13 0.17 -0.29 0.01 0.02 -0.02 0.18 0.25 -0.44 4 9 0.13 0.17 0.29 0.01 0.02 0.02 -0.18 -0.25 -0.44 5 8 -0.42 -0.10 0.00 0.03 0.09 0.00 0.00 0.00 -0.03 6 1 0.42 0.54 0.00 -0.82 -0.55 0.00 0.00 0.00 0.05 10 11 12 ?A ?A ?A Frequencies -- 989.9054 1026.7919 3908.9612 Red. masses -- 19.7280 6.0476 1.0671 Frc consts -- 11.3899 3.7566 9.6065 IR Inten -- 264.9568 186.9188 138.5881 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.22 0.56 0.00 0.30 -0.12 0.00 0.00 0.00 0.00 2 9 0.15 -0.42 0.00 -0.08 0.18 0.00 0.00 0.00 0.00 3 9 -0.12 -0.17 0.25 -0.03 -0.01 0.03 0.00 0.00 0.00 4 9 -0.12 -0.17 -0.25 -0.02 -0.01 -0.03 0.00 0.00 0.00 5 8 -0.31 -0.08 0.00 -0.32 0.04 0.00 -0.04 0.05 0.00 6 1 0.17 0.30 0.00 -0.81 -0.31 0.00 0.59 -0.80 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 101.97488 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 441.01754 450.94036 454.80914 X 0.70980 -0.70437 0.00669 Y 0.70440 0.70979 -0.00452 Z -0.00156 0.00793 0.99997 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.19639 0.19207 0.19044 ROTATIONAL CONSTANTS (GHZ) 4.09222 4.00217 3.96813 Zero-point vibrational energy 61206.9 (Joules/Mol) 14.62880 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 6 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 163.19 377.95 397.61 519.08 537.69 (KELVIN) 551.04 1097.20 1171.53 1381.98 1424.24 1477.32 5624.09 Zero-point correction= 0.023312 (Hartree/Particle) Thermal correction to Energy= 0.029064 Thermal correction to Enthalpy= 0.030008 Thermal correction to Gibbs Free Energy= -0.006163 Sum of electronic and zero-point Energies= -665.243296 Sum of electronic and thermal Energies= -665.237544 Sum of electronic and thermal Enthalpies= -665.236600 Sum of electronic and thermal Free Energies= -665.272772 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 18.238 18.446 76.130 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 39.777 ROTATIONAL 0.889 2.981 26.006 VIBRATIONAL 16.461 12.484 10.347 VIBRATION 1 0.607 1.938 3.209 VIBRATION 2 0.670 1.741 1.644 VIBRATION 3 0.678 1.717 1.556 VIBRATION 4 0.735 1.553 1.119 VIBRATION 5 0.745 1.526 1.065 VIBRATION 6 0.752 1.506 1.027 Q LOG10(Q) LN(Q) TOTAL BOT 0.683864D+03 2.834970 6.527760 TOTAL V=0 0.361322D+14 13.557894 31.218205 VIB (BOT) 0.156934D-09 -9.804282 -22.575193 VIB (BOT) 1 0.180440D+01 0.256333 0.590228 VIB (BOT) 2 0.738421D+00 -0.131696 -0.303241 VIB (BOT) 3 0.697037D+00 -0.156744 -0.360916 VIB (BOT) 4 0.507782D+00 -0.294322 -0.677702 VIB (BOT) 5 0.485926D+00 -0.313430 -0.721698 VIB (BOT) 6 0.471098D+00 -0.326888 -0.752688 VIB (V=0) 0.829168D+01 0.918642 2.115252 VIB (V=0) 1 0.237239D+01 0.375187 0.863900 VIB (V=0) 2 0.139178D+01 0.143569 0.330581 VIB (V=0) 3 0.135782D+01 0.132843 0.305883 VIB (V=0) 4 0.121263D+01 0.083729 0.192792 VIB (V=0) 5 0.119723D+01 0.078176 0.180007 VIB (V=0) 6 0.118697D+01 0.074441 0.171407 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.404762D+08 7.607200 17.516226 ROTATIONAL 0.107659D+06 5.032051 11.586727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000067456 0.000019991 0.000000927 2 9 -0.000006877 -0.000016783 -0.000000850 3 9 0.000002638 0.000006921 -0.000015609 4 9 0.000002816 0.000006259 0.000015699 5 8 -0.000105118 -0.000059351 -0.000003944 6 1 0.000039086 0.000042963 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105118 RMS 0.000036399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089671 RMS 0.000030849 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38349 R2 0.01215 0.36770 R3 0.01214 0.01326 0.36766 R4 0.01363 0.01285 0.01286 0.38125 R5 -0.00171 -0.00239 -0.00242 -0.00145 0.54837 A1 0.00958 0.00908 -0.00444 -0.01268 0.00164 A2 0.00958 -0.00444 0.00907 -0.01267 0.00164 A3 0.00998 -0.01208 -0.01208 0.02113 0.00306 A4 -0.00410 0.01113 0.01112 -0.01536 0.00219 A5 -0.01189 0.01005 -0.01335 0.00893 -0.00412 A6 -0.01189 -0.01334 0.01007 0.00888 -0.00413 A7 0.00260 0.00119 0.00118 0.04658 0.02806 D1 -0.00001 0.01097 -0.01097 0.00000 0.00000 D2 -0.01129 0.00164 0.01048 -0.00355 -0.00156 D3 0.01127 -0.01047 -0.00163 0.00355 0.00156 A1 A2 A3 A4 A5 A1 0.09398 A2 0.01213 0.09392 A3 -0.04561 -0.04558 0.13655 A4 0.01288 0.01290 -0.02595 0.10035 A5 -0.03935 -0.02721 -0.01237 -0.04847 0.13239 A6 -0.02720 -0.03933 -0.01239 -0.04848 -0.01029 A7 0.00256 0.00259 0.00905 -0.00292 -0.00541 D1 0.03274 -0.03271 -0.00003 -0.00001 0.02290 D2 -0.02998 -0.00142 -0.02588 0.03022 0.00020 D3 0.00144 0.02996 0.02585 -0.03024 -0.02509 A6 A7 D1 D2 D3 A6 0.13238 A7 -0.00552 0.07957 D1 -0.02289 0.00001 0.03726 D2 0.02510 -0.00586 -0.01700 0.03699 D3 -0.00017 0.00585 -0.01699 -0.02068 0.03697 Eigenvalues --- 0.00046 0.06861 0.11729 0.12335 0.15516 Eigenvalues --- 0.16349 0.22212 0.35956 0.37007 0.38052 Eigenvalues --- 0.41788 0.550311000.000001000.000001000.00000 Angle between quadratic step and forces= 76.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112263 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000202 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 2.97485 -0.00001 0.00000 -0.00001 -0.00001 2.97484 R2 2.98917 -0.00002 0.00000 -0.00002 -0.00002 2.98914 R3 2.98918 -0.00002 0.00000 -0.00006 -0.00006 2.98913 R4 3.04257 -0.00007 0.00000 -0.00036 -0.00036 3.04221 R5 1.81108 -0.00001 0.00000 -0.00008 -0.00008 1.81100 A1 1.89817 -0.00001 0.00000 0.00003 0.00003 1.89821 A2 1.89838 -0.00001 0.00000 -0.00021 -0.00021 1.89817 A3 1.87736 0.00000 0.00000 -0.00004 -0.00004 1.87732 A4 1.86252 -0.00001 0.00000 -0.00001 -0.00001 1.86250 A5 1.96305 0.00001 0.00000 0.00005 0.00005 1.96310 A6 1.96293 0.00001 0.00000 0.00017 0.00017 1.96310 A7 2.10339 0.00009 0.00000 0.00140 0.00140 2.10480 D1 -3.13866 0.00000 0.00000 -0.00330 -0.00330 -3.14196 D2 1.05478 0.00000 0.00000 -0.00334 -0.00334 1.05144 D3 -1.04875 0.00000 0.00000 -0.00348 -0.00348 -1.05223 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002726 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-8.681079D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-311++G(2d,2p)|F3H1O1Si1|PCUSER|21-Mar-2003| 0||#N GEOM=ALLCHECK GUESS=TCHECK RB3LYP/6-311++G(2D,2P) FREQ||SiF3-OH| |0,1|Si,0.0030204576,0.0076536704,0.0000194672|F,-0.5908747027,1.46554 03006,-0.0054167616|F,-0.5438051825,-0.7596014871,1.2706050272|F,-0.53 91647704,-0.7675073397,-1.2677647317|O,1.6078927449,0.1367688673,0.002 4448167|H,2.1591735353,-0.6471855888,0.0033571209||Version=x86-Win32-G 98RevA.11.4|HF=-665.2666085|RMSD=1.038e-009|RMSF=3.640e-005|Dipole=0.7 065613,-0.5078752,0.0011521|DipoleDeriv=2.5444317,-0.050846,0.0000111, 0.0287727,2.2724813,0.0002124,0.0006104,0.0002795,2.2901571,-0.5549714 ,0.1540758,-0.0005999,0.1579897,-0.8150188,0.0012528,-0.0006228,0.0013 033,-0.4632403,-0.5903177,-0.0755509,0.1453331,-0.0819683,-0.5653722,0 .1702246,0.1451465,0.1654537,-0.7471357,-0.5894883,-0.0758515,-0.14412 89,-0.0824902,-0.567526,-0.1716663,-0.1443885,-0.1670677,-0.745979,-1. 2156924,0.0492632,-0.0005434,0.0020476,-0.5827908,-0.0002016,-0.000854 2,-0.0000663,-0.6762978,0.4060382,-0.0010906,-0.0000721,-0.0243515,0.2 582265,0.0001781,0.0001086,0.0000974,0.3424957|Polar=26.3319532,-0.342 1352,24.6421843,-0.0011039,-0.0034299,24.0317836|PG=C01 [X(F3H1O1Si1)] |NImag=0||0.57736781,-0.00790292,0.56773967,-0.00000996,-0.00006666,0. 52485612,-0.08067612,0.10664538,-0.00039938,0.08294096,0.10587511,-0.3 0077380,0.00096390,-0.12234012,0.33369436,-0.00039023,0.00096523,-0.03 835613,0.00045077,-0.00112322,0.03096314,-0.07706435,-0.04901744,0.082 19575,0.00770476,0.00401535,-0.00230404,0.07169556,-0.04707467,-0.1068 8570,0.11210175,-0.00247496,-0.01540222,0.01753314,0.05731108,0.109135 75,0.08064891,0.11235466,-0.22502136,0.00173903,0.00868766,0.00003389, -0.09264677,-0.13047375,0.24973256,-0.07647452,-0.04911111,-0.08132843 ,0.00769651,0.00406544,0.00230797,0.00846606,-0.00033839,0.00385674,0. 07101725,-0.04715784,-0.10827505,-0.11299740,-0.00242622,-0.01553729,- 0.01743476,-0.00037768,0.00777847,0.00446476,0.05741516,0.11073559,-0. 07978952,-0.11326008,-0.22416732,-0.00169664,-0.00856856,0.00019675,-0 .00373196,-0.00467698,-0.02515867,0.09162942,0.13154581,0.24873747,-0. 31799680,-0.02360059,-0.00039797,-0.01649725,0.00866026,-0.00006042,-0 .01302004,-0.00596343,0.00736173,-0.01294548,-0.00600964,-0.00740068,0 .55086039,0.00746257,-0.05250165,-0.00000657,0.02171049,-0.00390118,0. 00006658,-0.01007462,0.00707237,0.00385189,-0.01018241,0.00701332,-0.0 0391220,-0.24099612,0.40184531,-0.00042214,-0.00003009,-0.03762480,-0. 00006674,0.00002909,0.00485521,0.01684694,0.00392561,0.00136637,-0.016 85287,-0.00399132,0.00133568,0.00080606,-0.00036650,0.03153007,-0.0251 5602,0.02298668,-0.00006001,-0.00116885,-0.00027604,-0.00000404,0.0022 1800,-0.00145963,-0.00095965,0.00224017,-0.00144377,0.00098938,-0.1904 0082,0.23208009,-0.00031126,0.21226753,-0.01120224,0.00069653,0.000004 97,-0.00111456,0.00192012,-0.00000697,-0.00185668,-0.00169867,0.001114 79,-0.00184870,-0.00171505,-0.00112799,0.26790952,-0.35952818,0.000433 21,-0.25188733,0.36032524,-0.00003706,0.00003694,0.00031349,-0.0000270 3,0.00001113,0.00230714,-0.00035993,0.00159023,-0.00095280,0.00038718, -0.00158707,-0.00094391,-0.00030872,0.00036678,-0.00146254,0.00034557, -0.00041802,0.00073862||-0.00006746,-0.00001999,-0.00000093,0.00000688 ,0.00001678,0.00000085,-0.00000264,-0.00000692,0.00001561,-0.00000282, -0.00000626,-0.00001570,0.00010512,0.00005935,0.00000394,-0.00003909,- 0.00004296,-0.00000378|||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 37 minutes 5.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 98.