Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10028147/Gau-771106.inp" -scrdir="/home/rzepa/ax3-run/10028147/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 771107. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Mar-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.157392.ax4-login/rwf ---------------------------------------------------------------------- # IRC=(maxpoints=120,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s tepsize=5) wb97xd/6-311g(d,p) integral=(acc2e=12,grid=ultrafine) scf=( maxcycle=512,conver=12) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=4,38=1,39=5,42=120,44=1,45=2,71=5/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=12,7=512,38=5,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,13=1,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1,87=12/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,26=4,39=5,42=120,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=12,7=512,38=5,87=12/2; 8/6=4,10=90,11=11,87=12/1; 11/6=1,8=1,9=11,15=111,16=1,87=12/1,2,10; 10/6=1,13=1,87=12/2; 7/10=1,18=20,25=1,87=12/1,2,3,16; 1/6=40,7=10,14=-1,18=10,26=4,39=5,42=120,44=1,45=2,71=5/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.33976 -1.4249 0. H 1.22684 -0.72749 0. H -0.7833 -0.1602 1.21667 H -0.7833 -0.1602 -1.21667 Si 0. 0.17663 0. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.050 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.339760 -1.424902 0.000000 2 1 0 1.226836 -0.727489 0.000000 3 1 0 -0.783298 -0.160201 1.216671 4 1 0 -0.783298 -0.160201 -1.216671 5 14 0 0.000000 0.176628 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.128401 0.000000 3 H 2.083510 2.417177 0.000000 4 H 2.083510 2.417177 2.433342 0.000000 5 Si 1.637173 1.523993 1.485698 1.485698 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.7020681 81.6882584 69.8680293 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.9917112473 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9909148158 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.789204313 A.U. after 20 cycles NFock= 20 Conv=0.78D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 1.16D-02 4.80D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 1.13D-03 1.43D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 2.95D-05 1.82D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 2.75D-07 2.03D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 1.33D-09 1.38D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 5.77D-12 6.83D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 1.75D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.24755 -5.38408 -3.73113 -3.72648 -3.72539 Alpha occ. eigenvalues -- -0.68435 -0.49073 -0.43697 -0.32078 Alpha virt. eigenvalues -- 0.02940 0.09149 0.10535 0.11579 0.20778 Alpha virt. eigenvalues -- 0.22422 0.22687 0.37177 0.38026 0.43996 Alpha virt. eigenvalues -- 0.44716 0.53763 0.58685 0.68476 0.77239 Alpha virt. eigenvalues -- 0.87847 0.90685 1.15287 1.17597 1.20211 Alpha virt. eigenvalues -- 1.31194 1.32932 1.45809 1.56604 1.59210 Alpha virt. eigenvalues -- 1.68163 1.68265 1.86134 1.95284 2.11064 Alpha virt. eigenvalues -- 2.18210 2.23458 2.61073 2.66110 2.73578 Alpha virt. eigenvalues -- 2.78780 5.68972 11.41475 11.48193 11.49528 Alpha virt. eigenvalues -- 141.19620 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.935116 0.004752 0.009788 0.009788 0.079195 2 H 0.004752 0.736611 -0.033045 -0.033045 0.310541 3 H 0.009788 -0.033045 0.756386 -0.032286 0.376986 4 H 0.009788 -0.033045 -0.032286 0.756386 0.376986 5 Si 0.079195 0.310541 0.376986 0.376986 12.676183 Mulliken charges: 1 1 H -0.038639 2 H 0.014187 3 H -0.077829 4 H -0.077829 5 Si 0.180109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 Si 0.000000 APT charges: 1 1 H 0.059014 2 H 0.139307 3 H 0.088011 4 H 0.088011 5 Si -0.374342 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 5 Si 0.000000 Electronic spatial extent (au): = 69.2604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2008 Y= -0.3835 Z= 0.0000 Tot= 0.4329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5263 YY= -17.1158 ZZ= -16.9787 XY= -2.1404 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3473 YY= -0.2422 ZZ= -0.1051 XY= -2.1404 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2685 YYY= 0.7741 ZZZ= 0.0000 XYY= 0.2101 XXY= -0.8250 XXZ= 0.0000 XZZ= 0.4632 YZZ= -0.0401 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.7258 YYYY= -49.5662 ZZZZ= -43.5362 XXXY= -1.3890 XXXZ= 0.0000 YYYX= -1.1520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.5755 XXZZ= -14.3199 YYZZ= -15.6335 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1718 N-N= 2.099091481582D+01 E-N=-7.363839900052D+02 KE= 2.912512372736D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.005 -5.704 48.524 0.000 0.000 28.889 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004730 -0.000010046 0.000000000 2 1 0.000009215 -0.000006201 0.000000000 3 1 -0.000002586 -0.000001154 0.000001851 4 1 -0.000002586 -0.000001154 -0.000001851 5 14 -0.000008774 0.000018556 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018556 RMS 0.000006787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.0500 bohr. Integration on MW PES will use step size of 0.0500 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.328803 -0.972177 0.000000 2 1 0 1.237310 -0.255096 0.000000 3 1 0 -0.782938 0.302925 1.219470 4 1 0 -0.782938 0.302925 -1.219470 5 14 0 -0.000237 0.621423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.157407 0.000000 3 H 2.085416 2.424850 0.000000 4 H 2.085416 2.424850 2.438941 0.000000 5 Si 1.627214 1.516512 1.483634 1.483634 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.6175583 82.5878113 70.2950903 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.0431581612 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0423627918 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000324 0.848119 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000046 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.789327162 A.U. after 18 cycles NFock= 18 Conv=0.77D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002026720 -0.001257977 0.000000000 2 1 0.002013467 0.002444917 0.000000000 3 1 0.000071928 0.000745994 0.000495080 4 1 0.000071928 0.000745994 -0.000495080 5 14 -0.000130602 -0.002678928 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678928 RMS 0.001278777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.05000 NET REACTION COORDINATE UP TO THIS POINT = 0.05000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.317977 -0.978804 0.000000 2 1 0 1.247888 -0.241972 0.000000 3 1 0 -0.782609 0.306884 1.222193 4 1 0 -0.782609 0.306884 -1.222193 5 14 0 -0.000647 0.607008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.186447 0.000000 3 H 2.087591 2.432677 0.000000 4 H 2.087591 2.432677 2.444385 0.000000 5 Si 1.617504 1.509838 1.481652 1.481652 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.5526930 83.4511028 70.6846506 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.0918334698 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0910390423 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000410 -0.019673 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000088 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.789701473 A.U. after 18 cycles NFock= 18 Conv=0.69D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004065291 -0.002562010 0.000000000 2 1 0.004045316 0.004951316 0.000000000 3 1 0.000135779 0.001546698 0.000984419 4 1 0.000135779 0.001546698 -0.000984419 5 14 -0.000251584 -0.005482703 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005482703 RMS 0.002592984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.09998 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.307286 -0.985540 0.000000 2 1 0 1.258487 -0.228907 0.000000 3 1 0 -0.782293 0.310955 1.224828 4 1 0 -0.782293 0.310955 -1.224828 5 14 0 -0.001187 0.592536 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.215433 0.000000 3 H 2.090044 2.440581 0.000000 4 H 2.090044 2.440581 2.449657 0.000000 5 Si 1.607942 1.503845 1.479736 1.479736 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.5131955 84.2855097 71.0408787 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.1384688958 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1376752693 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000557 -0.019751 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000109 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.790332319 A.U. after 18 cycles NFock= 18 Conv=0.55D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006071258 -0.003908302 0.000000000 2 1 0.006028878 0.007518542 0.000000000 3 1 0.000186851 0.002389926 0.001470415 4 1 0.000186851 0.002389926 -0.001470415 5 14 -0.000331321 -0.008390093 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008390093 RMS 0.003927101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.14997 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.296755 -0.992355 0.000000 2 1 0 1.268964 -0.215832 0.000000 3 1 0 -0.781989 0.315125 1.227398 4 1 0 -0.781989 0.315125 -1.227398 5 14 0 -0.001741 0.577936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.244258 0.000000 3 H 2.092774 2.448434 0.000000 4 H 2.092774 2.448434 2.454796 0.000000 5 Si 1.598410 1.498252 1.477959 1.477959 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.4948849 85.1010591 71.3713597 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.1837826644 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1829896732 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000577 -0.019926 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000110 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.791222471 A.U. after 18 cycles NFock= 18 Conv=0.46D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008010522 -0.005275777 0.000000000 2 1 0.007959876 0.010108195 0.000000000 3 1 0.000242322 0.003272022 0.001928963 4 1 0.000242322 0.003272022 -0.001928963 5 14 -0.000433998 -0.011376462 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011376462 RMS 0.005267012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.19995 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286408 -0.999223 0.000000 2 1 0 1.279275 -0.202730 0.000000 3 1 0 -0.781688 0.319392 1.229899 4 1 0 -0.781688 0.319392 -1.229899 5 14 0 -0.002308 0.563169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.272866 0.000000 3 H 2.095764 2.456182 0.000000 4 H 2.095764 2.456182 2.459799 0.000000 5 Si 1.588844 1.493003 1.476317 1.476317 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.5007182 85.9017349 71.6780010 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2281403830 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2273478462 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000591 -0.020154 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000116 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.792369659 A.U. after 18 cycles NFock= 18 Conv=0.30D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 9.69D-03 4.96D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 1.06D-03 1.46D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 3.29D-05 2.10D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 2.64D-07 1.95D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 1.18D-09 1.12D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 4.34D-12 6.27D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 1.12D-14 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009848535 -0.006631504 0.000000000 2 1 0.009858130 0.012593829 0.000000000 3 1 0.000302215 0.004183084 0.002356323 4 1 0.000302215 0.004183084 -0.002356323 5 14 -0.000614026 -0.014328493 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014328493 RMS 0.006576342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.24994 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.276250 -1.006138 0.000000 2 1 0 1.289488 -0.189662 0.000000 3 1 0 -0.781382 0.323778 1.232334 4 1 0 -0.781382 0.323778 -1.232334 5 14 0 -0.002974 0.548245 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.301262 0.000000 3 H 2.099025 2.463893 0.000000 4 H 2.099025 2.463893 2.464669 0.000000 5 Si 1.579263 1.488276 1.474772 1.474772 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.5343725 86.6813741 71.9548388 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2710750301 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2702827631 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000705 -0.020368 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000133 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.793765622 A.U. after 18 cycles NFock= 18 Conv=0.22D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011541965 -0.007982683 0.000000000 2 1 0.011648706 0.014967937 0.000000000 3 1 0.000357420 0.005110036 0.002757657 4 1 0.000357420 0.005110036 -0.002757657 5 14 -0.000821582 -0.017205327 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017205327 RMS 0.007836069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.29993 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.266253 -1.013122 0.000000 2 1 0 1.299616 -0.176625 0.000000 3 1 0 -0.781079 0.328267 1.234731 4 1 0 -0.781079 0.328267 -1.234731 5 14 0 -0.003712 0.533214 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.329499 0.000000 3 H 2.102567 2.471593 0.000000 4 H 2.102567 2.471593 2.469462 0.000000 5 Si 1.569725 1.484094 1.473385 1.473385 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.5842984 87.4321629 72.1997876 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3118209833 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3110287929 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000792 -0.020514 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000143 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.795400486 A.U. after 18 cycles NFock= 18 Conv=0.30D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013049421 -0.009352493 0.000000000 2 1 0.013255504 0.017275728 0.000000000 3 1 0.000419375 0.006047487 0.003112478 4 1 0.000419375 0.006047487 -0.003112478 5 14 -0.001044833 -0.020018210 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020018210 RMS 0.009042887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.34992 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.256471 -1.020227 0.000000 2 1 0 1.309587 -0.163583 0.000000 3 1 0 -0.780767 0.332877 1.237072 4 1 0 -0.780767 0.332877 -1.237072 5 14 0 -0.004524 0.518056 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.357532 0.000000 3 H 2.106443 2.479194 0.000000 4 H 2.106443 2.479194 2.474145 0.000000 5 Si 1.560266 1.480378 1.472139 1.472139 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.6522589 88.1545368 72.4147150 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3506115713 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3498192058 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000878 -0.020686 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000159 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.797262978 A.U. after 18 cycles NFock= 18 Conv=0.19D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014370937 -0.010741205 0.000000000 2 1 0.014670715 0.019492194 0.000000000 3 1 0.000484095 0.006984268 0.003424524 4 1 0.000484095 0.006984268 -0.003424524 5 14 -0.001267969 -0.022719525 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022719525 RMS 0.010186072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.39991 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.246918 -1.027482 0.000000 2 1 0 1.319370 -0.150515 0.000000 3 1 0 -0.780445 0.337607 1.239356 4 1 0 -0.780445 0.337607 -1.239356 5 14 0 -0.005398 0.502783 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.385361 0.000000 3 H 2.110674 2.486662 0.000000 4 H 2.110674 2.486662 2.478712 0.000000 5 Si 1.550927 1.477094 1.471049 1.471049 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.7332816 88.8453274 72.6008804 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3872737581 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3864809332 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000947 -0.020841 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000173 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.799340026 A.U. after 18 cycles NFock= 18 Conv=0.24D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015530962 -0.012126221 0.000000000 2 1 0.015886841 0.021585958 0.000000000 3 1 0.000554253 0.007909200 0.003688425 4 1 0.000554253 0.007909200 -0.003688425 5 14 -0.001464383 -0.025278137 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025278137 RMS 0.011256596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.44990 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237578 -1.034901 0.000000 2 1 0 1.328944 -0.137416 0.000000 3 1 0 -0.780108 0.342454 1.241577 4 1 0 -0.780108 0.342454 -1.241577 5 14 0 -0.006305 0.487410 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.412996 0.000000 3 H 2.115255 2.493971 0.000000 4 H 2.115255 2.493971 2.483155 0.000000 5 Si 1.541723 1.474211 1.470135 1.470135 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.8215169 89.5017650 72.7606019 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4216728602 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4208792730 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000990 -0.020979 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000182 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.801615869 A.U. after 18 cycles NFock= 18 Conv=0.26D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 9.78D-03 4.51D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 7.48D-04 1.22D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 2.96D-05 2.05D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 2.28D-07 1.62D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 9.85D-10 1.20D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 3.71D-12 5.01D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 1.14D-14 3.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016538385 -0.013506807 0.000000000 2 1 0.016921015 0.023502801 0.000000000 3 1 0.000633799 0.008810469 0.003898206 4 1 0.000633799 0.008810469 -0.003898206 5 14 -0.001650228 -0.027616933 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027616933 RMS 0.012237965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.49988 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.228439 -1.042526 0.000000 2 1 0 1.338301 -0.124289 0.000000 3 1 0 -0.779748 0.347423 1.243725 4 1 0 -0.779748 0.347423 -1.243725 5 14 0 -0.007244 0.471968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.440470 0.000000 3 H 2.120202 2.501100 0.000000 4 H 2.120202 2.501100 2.487451 0.000000 5 Si 1.532723 1.471738 1.469397 1.469397 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.9109935 90.1181533 72.8952160 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4535099796 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4527152966 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001034 -0.021072 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000186 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.804072973 A.U. after 18 cycles NFock= 18 Conv=0.26D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017383317 -0.014910145 0.000000000 2 1 0.017752423 0.025271978 0.000000000 3 1 0.000722261 0.009676238 0.004053197 4 1 0.000722261 0.009676238 -0.004053197 5 14 -0.001813628 -0.029714308 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029714308 RMS 0.013129362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.54987 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.219480 -1.050367 0.000000 2 1 0 1.347457 -0.111133 0.000000 3 1 0 -0.779367 0.352505 1.245809 4 1 0 -0.779367 0.352505 -1.245809 5 14 0 -0.008203 0.456490 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.467819 0.000000 3 H 2.125508 2.508063 0.000000 4 H 2.125508 2.508063 2.491618 0.000000 5 Si 1.523961 1.469697 1.468859 1.468859 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.9927151 90.6889488 73.0056307 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4823615754 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4815654577 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001068 -0.021121 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000187 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.806693918 A.U. after 17 cycles NFock= 17 Conv=0.10D-11 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018056012 -0.016350656 0.000000000 2 1 0.018361888 0.026912860 0.000000000 3 1 0.000825194 0.010498503 0.004143738 4 1 0.000825194 0.010498503 -0.004143738 5 14 -0.001956264 -0.031559209 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031559209 RMS 0.013930244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.59986 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.210713 -1.058484 0.000000 2 1 0 1.356370 -0.097923 0.000000 3 1 0 -0.778954 0.357701 1.247812 4 1 0 -0.778954 0.357701 -1.247812 5 14 0 -0.009175 0.441006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.495061 0.000000 3 H 2.131209 2.514804 0.000000 4 H 2.131209 2.514804 2.495624 0.000000 5 Si 1.515526 1.468046 1.468514 1.468514 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.0606108 91.2098447 73.0949406 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5080840250 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5072860855 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001091 -0.021129 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000189 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.809461139 A.U. after 18 cycles NFock= 18 Conv=0.22D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018570769 -0.017778432 0.000000000 2 1 0.018785937 0.028401897 0.000000000 3 1 0.000942311 0.011268374 0.004169831 4 1 0.000942311 0.011268374 -0.004169831 5 14 -0.002099791 -0.033160212 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033160212 RMS 0.014640213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.64985 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.202133 -1.066887 0.000000 2 1 0 1.365039 -0.084657 0.000000 3 1 0 -0.778503 0.363006 1.249725 4 1 0 -0.778503 0.363006 -1.249725 5 14 0 -0.010167 0.425533 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.522211 0.000000 3 H 2.137300 2.521306 0.000000 4 H 2.137300 2.521306 2.499449 0.000000 5 Si 1.507444 1.466794 1.468353 1.468353 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.1099921 91.6778434 73.1656566 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5305692481 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5297690849 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001121 -0.021113 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.812356980 A.U. after 18 cycles NFock= 18 Conv=0.23D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018953682 -0.019136862 0.000000000 2 1 0.019031529 0.029722836 0.000000000 3 1 0.001073588 0.011977077 0.004131177 4 1 0.001073588 0.011977077 -0.004131177 5 14 -0.002225024 -0.034540127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034540127 RMS 0.015258698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.69984 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.193731 -1.075563 0.000000 2 1 0 1.373458 -0.071336 0.000000 3 1 0 -0.778008 0.368414 1.251536 4 1 0 -0.778008 0.368414 -1.251536 5 14 0 -0.011174 0.410072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.549267 0.000000 3 H 2.143755 2.527554 0.000000 4 H 2.143755 2.527554 2.503072 0.000000 5 Si 1.499700 1.465933 1.468370 1.468370 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.1374367 92.0923848 73.2212421 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5498886765 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5490858840 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001146 -0.021095 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000196 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.815363584 A.U. after 18 cycles NFock= 18 Conv=0.16D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 9.66D-03 3.76D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 5.15D-04 1.01D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 2.04D-05 1.63D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 1.55D-07 1.37D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 6.69D-10 1.03D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 2.53D-12 5.57D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 9.81D-15 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019222618 -0.020400089 0.000000000 2 1 0.019087388 0.030876076 0.000000000 3 1 0.001220320 0.012614919 0.004026693 4 1 0.001220320 0.012614919 -0.004026693 5 14 -0.002305411 -0.035705826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035705826 RMS 0.015784451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.74983 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.185491 -1.084509 0.000000 2 1 0 1.381593 -0.057951 0.000000 3 1 0 -0.777456 0.373917 1.253226 4 1 0 -0.777456 0.373917 -1.253226 5 14 0 -0.012171 0.394626 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.576224 0.000000 3 H 2.150547 2.533492 0.000000 4 H 2.150547 2.533492 2.506453 0.000000 5 Si 1.492284 1.465403 1.468559 1.468559 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.1401140 92.4546459 73.2669554 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5663014762 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5654956326 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001143 -0.021075 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000195 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.818463168 A.U. after 17 cycles NFock= 17 Conv=0.76D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019383419 -0.021577381 0.000000000 2 1 0.018942749 0.031880605 0.000000000 3 1 0.001383133 0.013171970 0.003857771 4 1 0.001383133 0.013171970 -0.003857771 5 14 -0.002325596 -0.036647163 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036647163 RMS 0.016218336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.79982 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.177400 -1.093703 0.000000 2 1 0 1.389453 -0.044503 0.000000 3 1 0 -0.776851 0.379505 1.254801 4 1 0 -0.776851 0.379505 -1.254801 5 14 0 -0.013150 0.379197 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.603088 0.000000 3 H 2.157653 2.539130 0.000000 4 H 2.157653 2.539130 2.509602 0.000000 5 Si 1.485175 1.465202 1.468933 1.468933 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.1134557 92.7638349 73.3048540 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5797502293 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5789409215 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001128 -0.021052 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000193 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.821636908 A.U. after 18 cycles NFock= 18 Conv=0.19D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019433396 -0.022687963 0.000000000 2 1 0.018585292 0.032712158 0.000000000 3 1 0.001565245 0.013640405 0.003620804 4 1 0.001565245 0.013640405 -0.003620804 5 14 -0.002282386 -0.037305006 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037305006 RMS 0.016548944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.84981 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.169447 -1.103181 0.000000 2 1 0 1.396996 -0.030977 0.000000 3 1 0 -0.776178 0.385173 1.256239 4 1 0 -0.776178 0.385173 -1.256239 5 14 0 -0.014086 0.363812 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.629876 0.000000 3 H 2.165073 2.544407 0.000000 4 H 2.165073 2.544407 2.512479 0.000000 5 Si 1.478429 1.465268 1.469483 1.469483 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.0527327 93.0187991 73.3395308 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5903009321 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5894877167 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001082 -0.020990 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000188 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.824864556 A.U. after 17 cycles NFock= 17 Conv=0.79D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019373467 -0.023737229 0.000000000 2 1 0.018051068 0.033360216 0.000000000 3 1 0.001764645 0.014014808 0.003322369 4 1 0.001764645 0.014014808 -0.003322369 5 14 -0.002206891 -0.037652603 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037652603 RMS 0.016775488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.89980 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.161623 -1.112968 0.000000 2 1 0 1.404209 -0.017367 0.000000 3 1 0 -0.775429 0.390915 1.257531 4 1 0 -0.775429 0.390915 -1.257531 5 14 0 -0.014974 0.348506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.656612 0.000000 3 H 2.172813 2.549294 0.000000 4 H 2.172813 2.549294 2.515062 0.000000 5 Si 1.472105 1.465587 1.470195 1.470195 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.9531893 93.2170488 73.3737199 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5978459453 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5970283620 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001031 -0.020883 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000183 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.828126087 A.U. after 17 cycles NFock= 17 Conv=0.47D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019211643 -0.024725640 0.000000000 2 1 0.017367232 0.033817531 0.000000000 3 1 0.001977752 0.014292552 0.002970487 4 1 0.001977752 0.014292552 -0.002970487 5 14 -0.002111093 -0.037676995 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037676995 RMS 0.016899168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.94979 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.153917 -1.123096 0.000000 2 1 0 1.411087 -0.003669 0.000000 3 1 0 -0.774595 0.396725 1.258665 4 1 0 -0.774595 0.396725 -1.258665 5 14 0 -0.015815 0.333316 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.683327 0.000000 3 H 2.180878 2.553773 0.000000 4 H 2.180878 2.553773 2.517330 0.000000 5 Si 1.466269 1.466153 1.471056 1.471056 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.8101877 93.3558525 73.4097895 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.6022359914 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6014135662 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000979 -0.020724 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000177 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.831401871 A.U. after 17 cycles NFock= 17 Conv=0.48D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 9.13D-03 3.40D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.88D-04 9.18D-03. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 1.28D-05 1.17D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 1.01D-07 1.08D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 4.67D-10 7.26D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.79D-12 4.97D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 6.78D-15 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018960991 -0.025638387 0.000000000 2 1 0.016544635 0.034084835 0.000000000 3 1 0.002200625 0.014471723 0.002573668 4 1 0.002200625 0.014471723 -0.002573668 5 14 -0.001984893 -0.037389893 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037389893 RMS 0.016923525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.99978 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.146318 -1.133608 0.000000 2 1 0 1.417598 0.010126 0.000000 3 1 0 -0.773662 0.402595 1.259624 4 1 0 -0.773662 0.402595 -1.259624 5 14 0 -0.016592 0.318293 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.710053 0.000000 3 H 2.189278 2.557794 0.000000 4 H 2.189278 2.557794 2.519249 0.000000 5 Si 1.461012 1.466924 1.472045 1.472045 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.6190509 93.4333044 73.4514459 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.6034080188 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6025802544 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000907 -0.020497 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000169 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.834673201 A.U. after 16 cycles NFock= 16 Conv=0.66D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018633776 -0.026438044 0.000000000 2 1 0.015589670 0.034166099 0.000000000 3 1 0.002429187 0.014550354 0.002141692 4 1 0.002429187 0.014550354 -0.002141692 5 14 -0.001814269 -0.036828762 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036828762 RMS 0.016853483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.04977 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.138817 -1.144472 0.000000 2 1 0 1.423757 0.024006 0.000000 3 1 0 -0.772635 0.408518 1.260415 4 1 0 -0.772635 0.408518 -1.260415 5 14 0 -0.017305 0.303430 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.736781 0.000000 3 H 2.197992 2.561373 0.000000 4 H 2.197992 2.561373 2.520830 0.000000 5 Si 1.456295 1.467902 1.473164 1.473164 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.3793770 93.4512346 73.4998705 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.6014321387 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6005985656 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000833 -0.020277 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000161 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.837921729 A.U. after 16 cycles NFock= 16 Conv=0.68D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018236913 -0.027119260 0.000000000 2 1 0.014502899 0.034052144 0.000000000 3 1 0.002663517 0.014527111 0.001676958 4 1 0.002663517 0.014527111 -0.001676958 5 14 -0.001593021 -0.035987107 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035987107 RMS 0.016688156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000045588 Current lowest Hessian eigenvalue = 0.0069778261 Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.09975 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.131399 -1.155725 0.000000 2 1 0 1.429524 0.037976 0.000000 3 1 0 -0.771497 0.414486 1.261019 4 1 0 -0.771497 0.414486 -1.261019 5 14 0 -0.017929 0.288777 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.763533 0.000000 3 H 2.207023 2.564453 0.000000 4 H 2.207023 2.564453 2.522038 0.000000 5 Si 1.452199 1.469021 1.474393 1.474393 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.0881924 93.4096773 73.5590684 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5963613611 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5955214960 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000728 -0.019992 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.841129851 A.U. after 16 cycles NFock= 16 Conv=0.33D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017779837 -0.027637917 0.000000000 2 1 0.013320781 0.033759928 0.000000000 3 1 0.002900664 0.014403937 0.001188408 4 1 0.002900664 0.014403937 -0.001188408 5 14 -0.001342271 -0.034929886 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034929886 RMS 0.016439081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.14974 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.124052 -1.167361 0.000000 2 1 0 1.434881 0.052036 0.000000 3 1 0 -0.770239 0.420488 1.261425 4 1 0 -0.770239 0.420488 -1.261425 5 14 0 -0.018455 0.274348 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.790308 0.000000 3 H 2.216352 2.567004 0.000000 4 H 2.216352 2.567004 2.522851 0.000000 5 Si 1.448735 1.470241 1.475714 1.475714 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 101.7460347 93.3113445 73.6321085 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5884014458 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5875548194 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000609 -0.019686 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000138 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.844282887 A.U. after 16 cycles NFock= 16 Conv=0.56D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017272939 -0.027979955 0.000000000 2 1 0.012076945 0.033319347 0.000000000 3 1 0.003137980 0.014186048 0.000683746 4 1 0.003137980 0.014186048 -0.000683746 5 14 -0.001079966 -0.033711489 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033711489 RMS 0.016120404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.19973 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.116769 -1.179364 0.000000 2 1 0 1.439814 0.066186 0.000000 3 1 0 -0.768853 0.426511 1.261622 4 1 0 -0.768853 0.426511 -1.261622 5 14 0 -0.018878 0.260155 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.817097 0.000000 3 H 2.225949 2.568995 0.000000 4 H 2.225949 2.568995 2.523245 0.000000 5 Si 1.445896 1.471532 1.477101 1.477101 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 101.3548257 93.1598693 73.7219304 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5778227621 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5769689285 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 -0.019364 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000127 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.847367941 A.U. after 16 cycles NFock= 16 Conv=0.60D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 9.02D-03 3.34D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.49D-04 9.32D-03. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 7.59D-06 8.96D-04. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 7.13D-08 7.82D-05. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 4.09D-10 5.46D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.29D-12 3.32D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 5.00D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016726504 -0.028131795 0.000000000 2 1 0.010807692 0.032729610 0.000000000 3 1 0.003372243 0.013880044 0.000171138 4 1 0.003372243 0.013880044 -0.000171138 5 14 -0.000825675 -0.032357903 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032729610 RMS 0.015737507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.24972 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.109536 -1.191725 0.000000 2 1 0 1.444300 0.080427 0.000000 3 1 0 -0.767321 0.432540 1.261591 4 1 0 -0.767321 0.432540 -1.261591 5 14 0 -0.019193 0.246218 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.843900 0.000000 3 H 2.235783 2.570382 0.000000 4 H 2.235783 2.570382 2.523181 0.000000 5 Si 1.443694 1.472854 1.478520 1.478520 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 100.9170474 92.9590770 73.8321737 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5649469222 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5640854572 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000347 -0.019015 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000117 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.850373033 A.U. after 16 cycles NFock= 16 Conv=0.58D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016151379 -0.028073262 0.000000000 2 1 0.009538218 0.031991345 0.000000000 3 1 0.003598224 0.013493252 -0.000337897 4 1 0.003598224 0.013493252 0.000337897 5 14 -0.000583288 -0.030904587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031991345 RMS 0.015295078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.29971 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.102347 -1.204385 0.000000 2 1 0 1.448365 0.094742 0.000000 3 1 0 -0.765647 0.438567 1.261336 4 1 0 -0.765647 0.438567 -1.261336 5 14 0 -0.019417 0.232509 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.870694 0.000000 3 H 2.245813 2.571194 0.000000 4 H 2.245813 2.571194 2.522673 0.000000 5 Si 1.442044 1.474234 1.479962 1.479962 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 100.4372538 92.7136377 73.9630886 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5500319415 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5491624872 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.20D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000233 -0.018704 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000108 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.853286909 A.U. after 16 cycles NFock= 16 Conv=0.53D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015556635 -0.027825119 0.000000000 2 1 0.008264270 0.031109226 0.000000000 3 1 0.003814601 0.013030893 -0.000839933 4 1 0.003814601 0.013030893 0.000839933 5 14 -0.000336838 -0.029345892 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031109226 RMS 0.014795821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.34970 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.095182 -1.217342 0.000000 2 1 0 1.451982 0.109130 0.000000 3 1 0 -0.763814 0.444578 1.260841 4 1 0 -0.763814 0.444578 -1.260841 5 14 0 -0.019535 0.219056 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.897480 0.000000 3 H 2.256008 2.571381 0.000000 4 H 2.256008 2.571381 2.521681 0.000000 5 Si 1.440971 1.475617 1.481395 1.481395 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 99.9178303 92.4273985 74.1183903 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5333956049 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5325178346 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000098 -0.018356 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.856099159 A.U. after 16 cycles NFock= 16 Conv=0.38D-12 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014950210 -0.027369043 0.000000000 2 1 0.007009435 0.030095002 0.000000000 3 1 0.004016254 0.012501521 -0.001323211 4 1 0.004016254 0.012501521 0.001323211 5 14 -0.000091732 -0.027729001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030095002 RMS 0.014247009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.39969 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.088025 -1.230560 0.000000 2 1 0 1.455140 0.123583 0.000000 3 1 0 -0.761813 0.450561 1.260094 4 1 0 -0.761813 0.450561 -1.260094 5 14 0 -0.019540 0.205856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.924242 0.000000 3 H 2.266324 2.570920 0.000000 4 H 2.266324 2.570920 2.520188 0.000000 5 Si 1.440437 1.476973 1.482797 1.482797 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 99.3629823 92.1055960 74.3006837 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.5154202569 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5145339000 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000046 -0.018011 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000087 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.858801391 A.U. after 16 cycles NFock= 16 Conv=0.35D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014338290 -0.026719258 0.000000000 2 1 0.005786641 0.028985115 0.000000000 3 1 0.004199428 0.011914092 -0.001778861 4 1 0.004199428 0.011914092 0.001778861 5 14 0.000152793 -0.026094042 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985115 RMS 0.013661479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.44968 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.080858 -1.243999 0.000000 2 1 0 1.457828 0.138099 0.000000 3 1 0 -0.759632 0.456499 1.259088 4 1 0 -0.759632 0.456499 -1.259088 5 14 0 -0.019422 0.192902 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.950959 0.000000 3 H 2.276712 2.569788 0.000000 4 H 2.276712 2.569788 2.518177 0.000000 5 Si 1.440396 1.478266 1.484149 1.484149 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 98.7772734 91.7540606 74.5126336 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4965312974 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4956361474 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000204 -0.017675 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000076 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.861387498 A.U. after 16 cycles NFock= 16 Conv=0.31D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 8.81D-03 3.33D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.42D-04 1.03D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 5.18D-06 8.42D-04. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 6.24D-08 8.03D-05. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 6.02D-10 7.08D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.57D-12 4.23D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 4.96D-15 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013722010 -0.025896233 0.000000000 2 1 0.004616451 0.027802396 0.000000000 3 1 0.004360833 0.011277822 -0.002198971 4 1 0.004360833 0.011277822 0.002198971 5 14 0.000383893 -0.024461808 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027802396 RMS 0.013048126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.49967 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.073665 -1.257625 0.000000 2 1 0 1.460019 0.152679 0.000000 3 1 0 -0.757257 0.462373 1.257811 4 1 0 -0.757257 0.462373 -1.257811 5 14 0 -0.019169 0.180200 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.977609 0.000000 3 H 2.287119 2.567939 0.000000 4 H 2.287119 2.567939 2.515621 0.000000 5 Si 1.440819 1.479444 1.485424 1.485424 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 98.1652549 91.3787561 74.7577766 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4772002181 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4762961304 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000380 -0.017333 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.863852328 A.U. after 15 cycles NFock= 15 Conv=0.27D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013099019 -0.024909822 0.000000000 2 1 0.003530624 0.026544575 0.000000000 3 1 0.004495792 0.010602579 -0.002573475 4 1 0.004495792 0.010602579 0.002573475 5 14 0.000576810 -0.022839910 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026544575 RMS 0.012408751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.54966 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.066442 -1.271379 0.000000 2 1 0 1.461752 0.167312 0.000000 3 1 0 -0.754692 0.468177 1.256274 4 1 0 -0.754692 0.468177 -1.256274 5 14 0 -0.018810 0.167713 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.004176 0.000000 3 H 2.297508 2.565417 0.000000 4 H 2.297508 2.565417 2.512548 0.000000 5 Si 1.441615 1.480562 1.486615 1.486615 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 97.5314383 90.9834222 75.0352806 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4576073965 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4566943281 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000519 -0.017039 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000059 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.866190828 A.U. after 15 cycles NFock= 15 Conv=0.23D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012467975 -0.023797447 0.000000000 2 1 0.002518631 0.025209505 0.000000000 3 1 0.004602318 0.009893971 -0.002900349 4 1 0.004602318 0.009893971 0.002900349 5 14 0.000744707 -0.021200001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025209505 RMS 0.011743351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.59965 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.059171 -1.285246 0.000000 2 1 0 1.463008 0.181995 0.000000 3 1 0 -0.751920 0.473893 1.254466 4 1 0 -0.751920 0.473893 -1.254466 5 14 0 -0.018338 0.155466 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030654 0.000000 3 H 2.307840 2.562185 0.000000 4 H 2.307840 2.562185 2.508932 0.000000 5 Si 1.442796 1.481584 1.487691 1.487691 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 96.8789046 90.5720284 75.3481580 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4380668529 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4371448291 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000668 -0.016712 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.868398204 A.U. after 15 cycles NFock= 15 Conv=0.19D-12 -V/T= 2.0017 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011828132 -0.022556186 0.000000000 2 1 0.001595140 0.023802477 0.000000000 3 1 0.004675301 0.009160883 -0.003169893 4 1 0.004675301 0.009160883 0.003169893 5 14 0.000882390 -0.019568056 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023802477 RMS 0.011054812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.64964 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.051836 -1.299192 0.000000 2 1 0 1.463785 0.196721 0.000000 3 1 0 -0.748932 0.479507 1.252388 4 1 0 -0.748932 0.479507 -1.252388 5 14 0 -0.017757 0.143458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.057026 0.000000 3 H 2.318076 2.558234 0.000000 4 H 2.318076 2.558234 2.504775 0.000000 5 Si 1.444328 1.482499 1.488631 1.488631 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 96.2112499 90.1487426 75.6980933 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4188643129 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4179334464 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000812 -0.016386 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.870470405 A.U. after 15 cycles NFock= 15 Conv=0.16D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011179902 -0.021203723 0.000000000 2 1 0.000762835 0.022338589 0.000000000 3 1 0.004711614 0.008410233 -0.003376981 4 1 0.004711614 0.008410233 0.003376981 5 14 0.000993838 -0.017955332 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022338589 RMS 0.010348059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.69963 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.044424 -1.313180 0.000000 2 1 0 1.464082 0.211484 0.000000 3 1 0 -0.745719 0.485004 1.250041 4 1 0 -0.745719 0.485004 -1.250041 5 14 0 -0.017067 0.131688 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.083274 0.000000 3 H 2.328174 2.553553 0.000000 4 H 2.328174 2.553553 2.500081 0.000000 5 Si 1.446176 1.483297 1.489419 1.489419 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 95.5318448 89.7178371 76.0868128 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4002884759 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3993489682 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000955 -0.016062 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.872404574 A.U. after 15 cycles NFock= 15 Conv=0.13D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 8.50D-03 3.32D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.45D-04 1.15D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.54D-06 7.24D-04. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 5.30D-08 8.45D-05. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 4.73D-10 6.79D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 9.01D-13 2.98D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 4.16D-15 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010523744 -0.019760595 0.000000000 2 1 0.000023887 0.020840407 0.000000000 3 1 0.004708840 0.007649024 -0.003517937 4 1 0.004708840 0.007649024 0.003517937 5 14 0.001082177 -0.016377860 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020840407 RMS 0.009630064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.74962 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.036915 -1.327177 0.000000 2 1 0 1.463874 0.226284 0.000000 3 1 0 -0.742265 0.490363 1.247423 4 1 0 -0.742265 0.490363 -1.247423 5 14 0 -0.016257 0.120166 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.109373 0.000000 3 H 2.338084 2.548107 0.000000 4 H 2.338084 2.548107 2.494846 0.000000 5 Si 1.448320 1.483930 1.490033 1.490033 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 94.8441694 89.2845438 76.5173784 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3827347155 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3817868466 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001115 -0.015723 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000027 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.874199096 A.U. after 15 cycles NFock= 15 Conv=0.11D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009858091 -0.018240807 0.000000000 2 1 -0.000604333 0.019324178 0.000000000 3 1 0.004663968 0.006885909 -0.003587651 4 1 0.004663968 0.006885909 0.003587651 5 14 0.001134487 -0.014855189 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019324178 RMS 0.008905957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.79961 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.029305 -1.341123 0.000000 2 1 0 1.463205 0.241123 0.000000 3 1 0 -0.738576 0.495574 1.244563 4 1 0 -0.738576 0.495574 -1.244563 5 14 0 -0.015358 0.108850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.135315 0.000000 3 H 2.347772 2.541952 0.000000 4 H 2.347772 2.541952 2.489126 0.000000 5 Si 1.450661 1.484467 1.490482 1.490482 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 94.1505816 88.8514347 76.9882386 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3662521997 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3652963582 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001235 -0.015443 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.875852869 A.U. after 15 cycles NFock= 15 Conv=0.10D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009181693 -0.016686459 0.000000000 2 1 -0.001138146 0.017787938 0.000000000 3 1 0.004577692 0.006124233 -0.003591027 4 1 0.004577692 0.006124233 0.003591027 5 14 0.001164455 -0.013349945 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017787938 RMS 0.008176138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.84960 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.021578 -1.355000 0.000000 2 1 0 1.462054 0.256004 0.000000 3 1 0 -0.734635 0.500612 1.241463 4 1 0 -0.734635 0.500612 -1.241463 5 14 0 -0.014361 0.097772 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.161088 0.000000 3 H 2.357198 2.535055 0.000000 4 H 2.357198 2.535055 2.482925 0.000000 5 Si 1.453216 1.484869 1.490740 1.490740 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 93.4529846 88.4223158 77.5022355 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3511087390 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3501453782 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001367 -0.015119 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.877364845 A.U. after 15 cycles NFock= 15 Conv=0.10D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008492987 -0.015093141 0.000000000 2 1 -0.001558910 0.016232444 0.000000000 3 1 0.004445703 0.005373949 -0.003521870 4 1 0.004445703 0.005373949 0.003521870 5 14 0.001160492 -0.011887201 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016232444 RMS 0.007441339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.89959 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.013715 -1.368773 0.000000 2 1 0 1.460429 0.270926 0.000000 3 1 0 -0.730434 0.505456 1.238141 4 1 0 -0.730434 0.505456 -1.238141 5 14 0 -0.013277 0.086934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.186686 0.000000 3 H 2.366323 2.527425 0.000000 4 H 2.366323 2.527425 2.476282 0.000000 5 Si 1.455957 1.485147 1.490794 1.490794 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 92.7529727 88.0002918 78.0601800 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3374490356 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3364786815 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001483 -0.014791 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.878734174 A.U. after 15 cycles NFock= 15 Conv=0.10D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007791982 -0.013475868 0.000000000 2 1 -0.001869660 0.014660626 0.000000000 3 1 0.004265461 0.004642038 -0.003378969 4 1 0.004265461 0.004642038 0.003378969 5 14 0.001130720 -0.010468834 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014660626 RMS 0.006702929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.94958 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005698 -1.382406 0.000000 2 1 0 1.458338 0.285893 0.000000 3 1 0 -0.725962 0.510088 1.234623 4 1 0 -0.725962 0.510088 -1.234623 5 14 0 -0.012112 0.076338 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.212100 0.000000 3 H 2.375111 2.519071 0.000000 4 H 2.375111 2.519071 2.469247 0.000000 5 Si 1.458853 1.485307 1.490642 1.490642 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 92.0514581 87.5884980 78.6626883 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3253876176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3244108598 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001593 -0.014461 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.879960384 A.U. after 15 cycles NFock= 15 Conv=0.96D-13 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 8.14D-03 3.20D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.56D-04 1.23D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.64D-06 7.56D-04. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 4.54D-08 7.89D-05. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 3.24D-10 5.72D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 7.82D-13 2.76D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 4.27D-15 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007079078 -0.011849314 0.000000000 2 1 -0.002073493 0.013080141 0.000000000 3 1 0.004035475 0.003934754 -0.003163122 4 1 0.004035475 0.003934754 0.003163122 5 14 0.001081621 -0.009100334 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013080141 RMS 0.005963447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 1.99957 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.002503 -1.395865 0.000000 2 1 0 1.455762 0.300905 0.000000 3 1 0 -0.721203 0.514479 1.230937 4 1 0 -0.721203 0.514479 -1.230937 5 14 0 -0.010854 0.066003 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.237312 0.000000 3 H 2.383516 2.509980 0.000000 4 H 2.383516 2.509980 2.461874 0.000000 5 Si 1.461891 1.485309 1.490279 1.490279 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 91.3493064 87.1913920 79.3115190 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3151425492 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3141600198 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001720 -0.014106 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.881043595 A.U. after 15 cycles NFock= 15 Conv=0.93D-13 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006353619 -0.010221856 0.000000000 2 1 -0.002159100 0.011504612 0.000000000 3 1 0.003754490 0.003259263 -0.002874955 4 1 0.003754490 0.003259263 0.002874955 5 14 0.001003739 -0.007801282 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011504612 RMS 0.005226272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.04956 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010913 -1.409087 0.000000 2 1 0 1.452770 0.315982 0.000000 3 1 0 -0.716159 0.518614 1.227152 4 1 0 -0.716159 0.518614 -1.227152 5 14 0 -0.009539 0.055878 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.262351 0.000000 3 H 2.391507 2.500243 0.000000 4 H 2.391507 2.500243 2.454304 0.000000 5 Si 1.464966 1.485262 1.489744 1.489744 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 90.6443766 86.8099392 80.0028357 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.3064378141 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3054502128 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001796 -0.013818 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.881984484 A.U. after 15 cycles NFock= 15 Conv=0.86D-13 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005615930 -0.008632150 0.000000000 2 1 -0.002163448 0.009934603 0.000000000 3 1 0.003425891 0.002614857 -0.002528416 4 1 0.003425891 0.002614857 0.002528416 5 14 0.000927597 -0.006532167 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009934603 RMS 0.004493650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.09955 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.019579 -1.422043 0.000000 2 1 0 1.449330 0.331139 0.000000 3 1 0 -0.710805 0.522443 1.223317 4 1 0 -0.710805 0.522443 -1.223317 5 14 0 -0.008142 0.046016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.287212 0.000000 3 H 2.399026 2.489837 0.000000 4 H 2.399026 2.489837 2.446634 0.000000 5 Si 1.468103 1.485099 1.489034 1.489034 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 89.9353644 86.4493507 80.7385025 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2994375434 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2984455822 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001908 -0.013459 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.882784107 A.U. after 15 cycles NFock= 15 Conv=0.85D-13 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004861813 -0.007069138 0.000000000 2 1 -0.002060798 0.008378696 0.000000000 3 1 0.003048498 0.002010495 -0.002126100 4 1 0.003048498 0.002010495 0.002126100 5 14 0.000825615 -0.005330549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008378696 RMS 0.003767114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.14954 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.028555 -1.434663 0.000000 2 1 0 1.445464 0.346409 0.000000 3 1 0 -0.705117 0.525915 1.219519 4 1 0 -0.705117 0.525915 -1.219519 5 14 0 -0.006676 0.036424 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.311915 0.000000 3 H 2.405998 2.478799 0.000000 4 H 2.405998 2.478799 2.439038 0.000000 5 Si 1.471250 1.484857 1.488169 1.488169 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 89.2190044 86.1142275 81.5168781 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2940582470 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2930626599 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.29D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002001 -0.013091 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.883443701 A.U. after 14 cycles NFock= 14 Conv=0.98D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004087695 -0.005549016 0.000000000 2 1 -0.001859935 0.006834068 0.000000000 3 1 0.002622618 0.001450952 -0.001679366 4 1 0.002622618 0.001450952 0.001679366 5 14 0.000702395 -0.004186956 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006834068 RMS 0.003047359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.19953 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037925 -1.446862 0.000000 2 1 0 1.441193 0.361835 0.000000 3 1 0 -0.699054 0.528947 1.215885 4 1 0 -0.699054 0.528947 -1.215885 5 14 0 -0.005160 0.027132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.336488 0.000000 3 H 2.412320 2.467177 0.000000 4 H 2.412320 2.467177 2.431769 0.000000 5 Si 1.474358 1.484576 1.487173 1.487173 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 88.4896370 85.8110777 82.3354717 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2901594050 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2891609368 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.29D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002069 -0.012681 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.883964740 A.U. after 14 cycles NFock= 14 Conv=0.96D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 7.90D-03 2.95D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 3.47D-04 1.14D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.62D-06 7.97D-04. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 4.02D-08 6.91D-05. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 2.46D-10 5.43D-06. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 7.25D-13 2.78D-07. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 4.00D-15 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003288786 -0.004085476 0.000000000 2 1 -0.001572835 0.005298396 0.000000000 3 1 0.002148009 0.000943112 -0.001203393 4 1 0.002148009 0.000943112 0.001203393 5 14 0.000565604 -0.003099144 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005298396 RMS 0.002336404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 2.24952 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047825 -1.458481 0.000000 2 1 0 1.436499 0.377470 0.000000 3 1 0 -0.692544 0.531397 1.212608 4 1 0 -0.692544 0.531397 -1.212608 5 14 0 -0.003586 0.018218 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.360917 0.000000 3 H 2.417787 2.454981 0.000000 4 H 2.417787 2.454981 2.425215 0.000000 5 Si 1.477361 1.484219 1.486080 1.486080 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 87.7396556 85.5541323 83.1922036 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2878562402 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2868556186 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.29D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002149 -0.012167 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.884349324 A.U. after 14 cycles NFock= 14 Conv=0.96D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002456412 -0.002702366 0.000000000 2 1 -0.001189241 0.003777425 0.000000000 3 1 0.001625179 0.000498564 -0.000721261 4 1 0.001625179 0.000498564 0.000721261 5 14 0.000395296 -0.002072188 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777425 RMS 0.001638906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 2.29950 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.058484 -1.469263 0.000000 2 1 0 1.431511 0.393416 0.000000 3 1 0 -0.685479 0.533007 1.210098 4 1 0 -0.685479 0.533007 -1.210098 5 14 0 -0.002070 0.009833 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.385301 0.000000 3 H 2.422096 2.442431 0.000000 4 H 2.422096 2.442431 2.420197 0.000000 5 Si 1.480171 1.484012 1.484957 1.484957 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 86.9461634 85.3593366 84.0723291 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2861688524 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2851668396 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.29D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002069 -0.011444 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.884600864 A.U. after 14 cycles NFock= 14 Conv=0.95D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001581496 -0.001432662 0.000000000 2 1 -0.000789273 0.002258746 0.000000000 3 1 0.001051255 0.000136246 -0.000279330 4 1 0.001051255 0.000136246 0.000279330 5 14 0.000268258 -0.001098576 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258746 RMS 0.000964739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 2.34947 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070385 -1.478363 0.000000 2 1 0 1.426203 0.409673 0.000000 3 1 0 -0.677582 0.533030 1.209280 4 1 0 -0.677582 0.533030 -1.209280 5 14 0 -0.000655 0.002631 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.409243 0.000000 3 H 2.424200 2.429709 0.000000 4 H 2.424200 2.429709 2.418559 0.000000 5 Si 1.482634 1.483782 1.483883 1.483883 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 86.0752103 85.2972664 84.9555082 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2856808494 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2846781235 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.29D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001931 -0.009830 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.884725840 A.U. after 14 cycles NFock= 14 Conv=0.95D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000637070 -0.000353711 0.000000000 2 1 -0.000326257 0.000788439 0.000000000 3 1 0.000417562 -0.000070072 0.000036590 4 1 0.000417562 -0.000070072 -0.000036590 5 14 0.000128204 -0.000294584 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788439 RMS 0.000338967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.04988 NET REACTION COORDINATE UP TO THIS POINT = 2.39936 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.350717 -0.959161 0.000000 2 1 0 1.216362 -0.281416 0.000000 3 1 0 -0.783658 0.295139 1.213871 4 1 0 -0.783658 0.295139 -1.213871 5 14 0 0.000237 0.650299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.099400 0.000000 3 H 2.081721 2.409560 0.000000 4 H 2.081721 2.409560 2.427742 0.000000 5 Si 1.647179 1.532010 1.487990 1.487990 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.7894802 80.7674078 69.4142147 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.9381126720 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9373151417 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001315 0.883965 0.000000 Rot= 0.999907 0.000000 0.000000 -0.013621 Ang= -1.56 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.789323629 A.U. after 21 cycles NFock= 21 Conv=0.64D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001957905 0.001116111 0.000000000 2 1 -0.001832838 -0.002355158 0.000000000 3 1 -0.000056945 -0.000667868 -0.000531384 4 1 -0.000056945 -0.000667868 0.000531384 5 14 -0.000011176 0.002574783 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002574783 RMS 0.001213208 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.05000 NET REACTION COORDINATE UP TO THIS POINT = 0.05000 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.361750 -0.952788 0.000000 2 1 0 1.205936 -0.294618 0.000000 3 1 0 -0.784036 0.291340 1.210965 4 1 0 -0.784036 0.291340 -1.210965 5 14 0 0.000386 0.664726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.070438 0.000000 3 H 2.080172 2.402035 0.000000 4 H 2.080172 2.402035 2.421929 0.000000 5 Si 1.657388 1.540679 1.490360 1.490360 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 102.8987780 79.8204874 68.9309862 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.8826635431 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8818648093 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000140 0.019691 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.789665781 A.U. after 17 cycles NFock= 17 Conv=0.77D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003744270 0.002096361 0.000000000 2 1 -0.003497274 -0.004431536 0.000000000 3 1 -0.000114259 -0.001259326 -0.001059616 4 1 -0.000114259 -0.001259326 0.001059616 5 14 -0.000018477 0.004853826 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004853826 RMS 0.002299089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.09998 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372884 -0.946537 0.000000 2 1 0 1.195514 -0.307766 0.000000 3 1 0 -0.784425 0.287586 1.207866 4 1 0 -0.784425 0.287586 -1.207866 5 14 0 0.000453 0.679131 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.041513 0.000000 3 H 2.078789 2.394482 0.000000 4 H 2.078789 2.394482 2.415733 0.000000 5 Si 1.667783 1.549882 1.492743 1.492743 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.0380338 78.8542533 68.4269262 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.8263934912 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8255934647 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000073 0.019659 0.000000 Rot= 1.000000 0.000000 0.000000 0.000010 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.790204767 A.U. after 18 cycles NFock= 18 Conv=0.60D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005263709 0.002883759 0.000000000 2 1 -0.004798342 -0.006285897 0.000000000 3 1 -0.000180925 -0.001770655 -0.001559857 4 1 -0.000180925 -0.001770655 0.001559857 5 14 -0.000103517 0.006943449 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943449 RMS 0.003245342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.14997 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.383974 -0.940444 0.000000 2 1 0 1.185361 -0.320964 0.000000 3 1 0 -0.784851 0.283848 1.204595 4 1 0 -0.784851 0.283848 -1.204595 5 14 0 0.000368 0.693712 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.012905 0.000000 3 H 2.077521 2.387170 0.000000 4 H 2.077521 2.387170 2.409189 0.000000 5 Si 1.678576 1.560056 1.495194 1.495194 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.1924130 77.8451771 67.8883107 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.7669975395 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7661961860 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 0.019900 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.790911593 A.U. after 18 cycles NFock= 18 Conv=0.34D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006455008 0.003468316 0.000000000 2 1 -0.005725327 -0.007853814 0.000000000 3 1 -0.000247363 -0.002190204 -0.002043243 4 1 -0.000247363 -0.002190204 0.002043243 5 14 -0.000234955 0.008765906 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008765906 RMS 0.004025920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.19996 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.394924 -0.934540 0.000000 2 1 0 1.175613 -0.334255 0.000000 3 1 0 -0.785319 0.280114 1.201111 4 1 0 -0.785319 0.280114 -1.201111 5 14 0 0.000101 0.708566 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.984793 0.000000 3 H 2.076301 2.380204 0.000000 4 H 2.076301 2.380204 2.402223 0.000000 5 Si 1.689876 1.571401 1.497706 1.497706 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.3599793 76.7844277 67.3110221 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.7037249172 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7029222308 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000259 0.020273 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.791749874 A.U. after 18 cycles NFock= 18 Conv=0.36D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 1.29D-02 4.77D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 6.82D-04 1.17D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 2.68D-05 2.56D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 3.14D-07 1.67D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 2.36D-09 1.30D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.38D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 2.89D-14 5.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007243213 0.003799251 0.000000000 2 1 -0.006244407 -0.009003217 0.000000000 3 1 -0.000311800 -0.002509286 -0.002502995 4 1 -0.000311800 -0.002509286 0.002502995 5 14 -0.000375205 0.010222536 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010222536 RMS 0.004596429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.24994 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.405621 -0.928959 0.000000 2 1 0 1.166452 -0.347618 0.000000 3 1 0 -0.785827 0.276364 1.197290 4 1 0 -0.785827 0.276364 -1.197290 5 14 0 -0.000419 0.723848 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.957508 0.000000 3 H 2.075056 2.373658 0.000000 4 H 2.075056 2.373658 2.394581 0.000000 5 Si 1.701952 1.584181 1.500204 1.500204 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.5458617 75.6565485 66.6896623 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.6356626788 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6348586602 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000508 0.020858 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000104 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.792675413 A.U. after 18 cycles NFock= 18 Conv=0.53D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007572141 0.003855815 0.000000000 2 1 -0.006341900 -0.009628665 0.000000000 3 1 -0.000385095 -0.002722525 -0.002909648 4 1 -0.000385095 -0.002722525 0.002909648 5 14 -0.000460050 0.011217899 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011217899 RMS 0.004920985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.29993 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.416068 -0.923650 0.000000 2 1 0 1.157741 -0.360957 0.000000 3 1 0 -0.786407 0.272563 1.193147 4 1 0 -0.786407 0.272563 -1.193147 5 14 0 -0.000995 0.739481 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.930968 0.000000 3 H 2.073758 2.367416 0.000000 4 H 2.073758 2.367416 2.386294 0.000000 5 Si 1.714628 1.598009 1.502825 1.502825 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.7403801 74.4783049 66.0369879 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.5638077231 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5630023903 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000560 0.021335 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000115 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.793637736 A.U. after 18 cycles NFock= 18 Conv=0.61D-12 -V/T= 2.0019 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007328876 0.003529653 0.000000000 2 1 -0.005847994 -0.009696590 0.000000000 3 1 -0.000430597 -0.002806124 -0.003292340 4 1 -0.000430597 -0.002806124 0.003292340 5 14 -0.000619688 0.011779186 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011779186 RMS 0.004975443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.34992 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.426018 -0.918871 0.000000 2 1 0 1.149843 -0.374212 0.000000 3 1 0 -0.787059 0.268672 1.188466 4 1 0 -0.787059 0.268672 -1.188466 5 14 0 -0.001743 0.755739 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.905856 0.000000 3 H 2.072261 2.361639 0.000000 4 H 2.072261 2.361639 2.376932 0.000000 5 Si 1.728380 1.613363 1.505459 1.505459 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 103.9493898 73.2204869 65.3418135 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.4861537892 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4853471910 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000718 0.022189 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.794584496 A.U. after 18 cycles NFock= 18 Conv=0.57D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006534095 0.002908469 0.000000000 2 1 -0.004863952 -0.009186740 0.000000000 3 1 -0.000464313 -0.002753555 -0.003605851 4 1 -0.000464313 -0.002753555 0.003605851 5 14 -0.000741517 0.011785381 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011785381 RMS 0.004762720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0065985813 Current lowest Hessian eigenvalue = 0.0111201222 Pt 56 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.39991 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.435203 -0.914785 0.000000 2 1 0 1.143057 -0.387282 0.000000 3 1 0 -0.787811 0.264662 1.183055 4 1 0 -0.787811 0.264662 -1.183055 5 14 0 -0.002638 0.772743 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.882789 0.000000 3 H 2.070381 2.356459 0.000000 4 H 2.070381 2.356459 2.366110 0.000000 5 Si 1.743404 1.630422 1.508066 1.508066 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 104.1757418 71.8728611 64.6046680 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.4018850821 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4010773414 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000858 0.023209 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000176 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.795465691 A.U. after 18 cycles NFock= 18 Conv=0.67D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005273962 0.002067612 0.000000000 2 1 -0.003506918 -0.008111613 0.000000000 3 1 -0.000479846 -0.002553338 -0.003823367 4 1 -0.000479846 -0.002553338 0.003823367 5 14 -0.000807352 0.011150676 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011150676 RMS 0.004304352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04999 NET REACTION COORDINATE UP TO THIS POINT = 0.44990 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.443293 -0.911596 0.000000 2 1 0 1.137738 -0.399964 0.000000 3 1 0 -0.788702 0.260523 1.176641 4 1 0 -0.788702 0.260523 -1.176641 5 14 0 -0.003626 0.790514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.862567 0.000000 3 H 2.067888 2.351999 0.000000 4 H 2.067888 2.351999 2.353282 0.000000 5 Si 1.759806 1.649227 1.510536 1.510536 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 104.4302366 70.4348299 63.8346244 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.3111424217 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3103337798 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000950 0.024255 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000190 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.796238926 A.U. after 18 cycles NFock= 18 Conv=0.75D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 1.40D-02 5.72D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 6.84D-04 1.19D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 3.95D-05 3.28D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 4.29D-07 2.20D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 4.56D-09 2.46D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.89D-11 1.43D-06. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 4.73D-14 6.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003770566 0.001168259 0.000000000 2 1 -0.001998045 -0.006607085 0.000000000 3 1 -0.000476079 -0.002204067 -0.003897911 4 1 -0.000476079 -0.002204067 0.003897911 5 14 -0.000820362 0.009846960 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009846960 RMS 0.003664423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.49988 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.449905 -0.909635 0.000000 2 1 0 1.134551 -0.412009 0.000000 3 1 0 -0.789762 0.256393 1.168829 4 1 0 -0.789762 0.256393 -1.168829 5 14 0 -0.004932 0.808859 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.846387 0.000000 3 H 2.064596 2.348596 0.000000 4 H 2.064596 2.348596 2.337658 0.000000 5 Si 1.777666 1.670011 1.512395 1.512395 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 104.7584215 68.9155796 63.0425330 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.2155812416 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2147720935 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001237 0.025039 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000252 Ang= -0.03 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.796880115 A.U. after 18 cycles NFock= 18 Conv=0.28D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002457948 0.000562613 0.000000000 2 1 -0.000778931 -0.005037778 0.000000000 3 1 -0.000509102 -0.001761045 -0.003703240 4 1 -0.000509102 -0.001761045 0.003703240 5 14 -0.000660812 0.007997254 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007997254 RMS 0.002953931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.54986 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455370 -0.908284 0.000000 2 1 0 1.133069 -0.423417 0.000000 3 1 0 -0.791215 0.252326 1.159715 4 1 0 -0.791215 0.252326 -1.159715 5 14 0 -0.006009 0.827048 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.833290 0.000000 3 H 2.060565 2.346154 0.000000 4 H 2.060565 2.346154 2.319430 0.000000 5 Si 1.795619 1.691497 1.513867 1.513867 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 105.1445087 67.3938692 62.2831069 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.1211145298 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1203054619 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001026 0.024828 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000201 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.797382298 A.U. after 18 cycles NFock= 18 Conv=0.41D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001297672 0.000109462 0.000000000 2 1 0.000312039 -0.003572300 0.000000000 3 1 -0.000499091 -0.001236789 -0.003301581 4 1 -0.000499091 -0.001236789 0.003301581 5 14 -0.000611529 0.005936416 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005936416 RMS 0.002243925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04998 NET REACTION COORDINATE UP TO THIS POINT = 0.59984 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.459455 -0.907538 0.000000 2 1 0 1.134048 -0.434151 0.000000 3 1 0 -0.793237 0.248593 1.149135 4 1 0 -0.793237 0.248593 -1.149135 5 14 0 -0.007031 0.844504 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.824118 0.000000 3 H 2.055818 2.345438 0.000000 4 H 2.055818 2.345438 2.298270 0.000000 5 Si 1.813080 1.713774 1.514510 1.514510 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 105.6083900 65.9002418 61.5803511 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 20.0307840534 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0299758831 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000975 0.023827 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000186 Ang= -0.02 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.797748903 A.U. after 18 cycles NFock= 18 Conv=0.41D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000735277 0.000069769 0.000000000 2 1 0.000665913 -0.002387640 0.000000000 3 1 -0.000491205 -0.000726033 -0.002598801 4 1 -0.000491205 -0.000726033 0.002598801 5 14 -0.000418781 0.003769937 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769937 RMS 0.001551814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04997 NET REACTION COORDINATE UP TO THIS POINT = 0.64980 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.463180 -0.906784 0.000000 2 1 0 1.136961 -0.444525 0.000000 3 1 0 -0.796263 0.245498 1.137298 4 1 0 -0.796263 0.245498 -1.137298 5 14 0 -0.007615 0.860313 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.817107 0.000000 3 H 2.051195 2.346686 0.000000 4 H 2.051195 2.346686 2.274596 0.000000 5 Si 1.828737 1.735700 1.514401 1.514401 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 106.1305678 64.5023999 60.9812332 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 19.9507224923 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9499159566 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000574 0.021578 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000097 Ang= -0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.797983793 A.U. after 18 cycles NFock= 18 Conv=0.56D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000423644 0.000054639 0.000000000 2 1 0.000646318 -0.001331446 0.000000000 3 1 -0.000438893 -0.000292265 -0.001637668 4 1 -0.000438893 -0.000292265 0.001637668 5 14 -0.000192176 0.001861337 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861337 RMS 0.000886734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04995 NET REACTION COORDINATE UP TO THIS POINT = 0.69975 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.467825 -0.906478 0.000000 2 1 0 1.141987 -0.454445 0.000000 3 1 0 -0.801249 0.243739 1.124614 4 1 0 -0.801249 0.243739 -1.124614 5 14 0 -0.007313 0.873446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.811682 0.000000 3 H 2.048976 2.351251 0.000000 4 H 2.048976 2.351251 2.249228 0.000000 5 Si 1.842250 1.756184 1.513811 1.513811 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 106.6152283 63.2254317 60.5121946 Standard basis: 6-311G(d,p) (5D, 7F) 50 basis functions, 78 primitive gaussians, 51 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 19.8816726589 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8808676811 Hartrees. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000237 0.017922 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. ExpMin= 6.54D-02 ExpMax= 6.94D+04 ExpMxC= 2.33D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2776187. Requested convergence on RMS density matrix=1.00D-12 within 512 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -291.798095064 A.U. after 18 cycles NFock= 18 Conv=0.47D-12 -V/T= 2.0018 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-12. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2497385. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 12 vectors produced by pass 0 Test12= 2.05D-15 5.56D-09 XBig12= 1.51D-02 6.32D-02. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.05D-15 5.56D-09 XBig12= 8.00D-04 1.56D-02. 12 vectors produced by pass 2 Test12= 2.05D-15 5.56D-09 XBig12= 4.11D-05 3.09D-03. 12 vectors produced by pass 3 Test12= 2.05D-15 5.56D-09 XBig12= 5.01D-07 2.28D-04. 12 vectors produced by pass 4 Test12= 2.05D-15 5.56D-09 XBig12= 6.02D-09 2.70D-05. 12 vectors produced by pass 5 Test12= 2.05D-15 5.56D-09 XBig12= 1.95D-11 1.37D-06. 3 vectors produced by pass 6 Test12= 2.05D-15 5.56D-09 XBig12= 5.76D-14 6.69D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 75 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000209955 -0.000040672 0.000000000 2 1 0.000372790 -0.000441959 0.000000000 3 1 -0.000240453 0.000019428 -0.000504869 4 1 -0.000240453 0.000019428 0.000504869 5 14 -0.000101839 0.000443776 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504869 RMS 0.000284432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.04984 NET REACTION COORDINATE UP TO THIS POINT = 0.74959 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -291.789204 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00889 -0.74959 2 -0.00878 -0.69975 3 -0.00854 -0.64980 4 -0.00818 -0.59984 5 -0.00768 -0.54986 6 -0.00703 -0.49988 7 -0.00626 -0.44990 8 -0.00538 -0.39991 9 -0.00443 -0.34992 10 -0.00347 -0.29993 11 -0.00255 -0.24994 12 -0.00171 -0.19996 13 -0.00100 -0.14997 14 -0.00046 -0.09998 15 -0.00012 -0.05000 16 0.00000 0.00000 17 -0.00012 0.05000 18 -0.00050 0.09998 19 -0.00113 0.14997 20 -0.00202 0.19995 21 -0.00317 0.24994 22 -0.00456 0.29993 23 -0.00620 0.34992 24 -0.00806 0.39991 25 -0.01014 0.44990 26 -0.01241 0.49988 27 -0.01487 0.54987 28 -0.01749 0.59986 29 -0.02026 0.64985 30 -0.02315 0.69984 31 -0.02616 0.74983 32 -0.02926 0.79982 33 -0.03243 0.84981 34 -0.03566 0.89980 35 -0.03892 0.94979 36 -0.04220 0.99978 37 -0.04547 1.04977 38 -0.04872 1.09975 39 -0.05193 1.14974 40 -0.05508 1.19973 41 -0.05816 1.24972 42 -0.06117 1.29971 43 -0.06408 1.34970 44 -0.06689 1.39969 45 -0.06960 1.44968 46 -0.07218 1.49967 47 -0.07465 1.54966 48 -0.07699 1.59965 49 -0.07919 1.64964 50 -0.08127 1.69963 51 -0.08320 1.74962 52 -0.08499 1.79961 53 -0.08665 1.84960 54 -0.08816 1.89959 55 -0.08953 1.94958 56 -0.09076 1.99957 57 -0.09184 2.04956 58 -0.09278 2.09955 59 -0.09358 2.14954 60 -0.09424 2.19953 61 -0.09476 2.24952 62 -0.09515 2.29950 63 -0.09540 2.34947 64 -0.09552 2.39936 -------------------------------------------------------------------------- Total number of points: 63 Total number of gradient calculations: 64 Total number of Hessian calculations: 13 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.467825 -0.906478 0.000000 2 1 0 1.141987 -0.454445 0.000000 3 1 0 -0.801249 0.243739 1.124614 4 1 0 -0.801249 0.243739 -1.124614 5 14 0 -0.007313 0.873446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 0.811682 0.000000 3 H 2.048976 2.351251 0.000000 4 H 2.048976 2.351251 2.249228 0.000000 5 Si 1.842250 1.756184 1.513811 1.513811 0.000000 Symmetry turned off by external request. Stoichiometry H4Si Framework group CS[SG(H2Si),X(H2)] Deg. of freedom 6 Full point group CS NOp 2 Rotational constants (GHZ): 106.6152283 63.2254317 60.5121946 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -66.25666 -5.38899 -3.73796 -3.73060 -3.72841 Alpha occ. eigenvalues -- -0.69404 -0.51487 -0.41319 -0.31548 Alpha virt. eigenvalues -- 0.02347 0.09857 0.10246 0.11501 0.21051 Alpha virt. eigenvalues -- 0.22739 0.22770 0.32528 0.41944 0.42536 Alpha virt. eigenvalues -- 0.48533 0.55076 0.60749 0.64588 0.70405 Alpha virt. eigenvalues -- 0.80603 0.90366 1.10631 1.19982 1.20473 Alpha virt. eigenvalues -- 1.26774 1.47405 1.48873 1.49844 1.55098 Alpha virt. eigenvalues -- 1.65383 1.81852 1.81990 1.88536 2.04201 Alpha virt. eigenvalues -- 2.13143 2.21737 2.63214 2.63255 2.69551 Alpha virt. eigenvalues -- 3.06218 5.63823 11.37641 11.42986 11.44527 Alpha virt. eigenvalues -- 141.12020 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.688676 0.240882 0.023583 0.023583 -0.031945 2 H 0.240882 0.651723 -0.039937 -0.039937 0.147947 3 H 0.023583 -0.039937 0.856914 -0.040983 0.328376 4 H 0.023583 -0.039937 -0.040983 0.856914 0.328376 5 Si -0.031945 0.147947 0.328376 0.328376 13.065884 Mulliken charges: 1 1 H 0.055220 2 H 0.039321 3 H -0.127952 4 H -0.127952 5 Si 0.161363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 Si 0.000000 APT charges: 1 1 H 0.056360 2 H 0.112492 3 H -0.001662 4 H -0.001662 5 Si -0.165527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 5 Si 0.000000 Electronic spatial extent (au): = 100.2471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4639 Y= -1.1440 Z= 0.0000 Tot= 1.2344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8065 YY= -17.5555 ZZ= -18.0267 XY= -2.8931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6564 YY= -0.0926 ZZ= -0.5638 XY= -2.8931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2237 YYY= -35.1729 ZZZ= 0.0000 XYY= -3.7311 XXY= -11.4078 XXZ= 0.0000 XZZ= 1.4235 YZZ= -11.1443 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.1616 YYYY= -100.5163 ZZZZ= -45.4423 XXXY= -2.1090 XXXZ= 0.0000 YYYX= -6.5234 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.4626 XXZZ= -15.2557 YYZZ= -23.6286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3263 N-N= 1.988086768106D+01 E-N=-7.341328831092D+02 KE= 2.912677452353D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 30.094 -2.042 40.638 0.000 0.000 31.624 This type of calculation cannot be archived. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 22 hours 12 minutes 45.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 16:28:42 2017.