Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385784/Gau-610429.inp" -scrdir="/scratch/webmo-1704971/385784/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 610430. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ H2Cl2 HCl dimer Cs ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 B1 H 2 B2 1 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 3.7 B2 1.28774 B3 1.28419 A1 5.65554 A2 96.44449 D1 0. Add virtual bond connecting atoms H3 and Cl1 Dist= 4.58D+00. The following ModRedundant input section has been read: B 1 2 S 96 0.0200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7 Scan ! ! R2 R(1,3) 2.4219 estimate D2E/DX2 ! ! R3 R(1,4) 1.2842 estimate D2E/DX2 ! ! R4 R(2,3) 1.2877 estimate D2E/DX2 ! ! A1 A(3,1,4) 96.4445 estimate D2E/DX2 ! ! A2 L(1,3,2,4,-1) 171.3408 estimate D2E/DX2 ! ! A3 L(1,3,2,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 97 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 3.700000 3 1 0 0.126904 0.000000 2.418526 4 1 0 -1.281872 0.000000 -0.077074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.421853 1.287742 0.000000 4 H 1.284187 3.988670 2.865776 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 310.6646690 2.0760680 2.0622864 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4786921682 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.24D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673182586 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.58701-101.55102 -9.50194 -9.46618 -7.26617 Alpha occ. eigenvalues -- -7.25711 -7.25658 -7.23016 -7.22121 -7.22116 Alpha occ. eigenvalues -- -0.87608 -0.84025 -0.50327 -0.47147 -0.36230 Alpha occ. eigenvalues -- -0.36064 -0.32875 -0.32822 Alpha virt. eigenvalues -- -0.02919 0.01187 0.04642 0.04834 0.05629 Alpha virt. eigenvalues -- 0.05678 0.08506 0.08873 0.09187 0.13861 Alpha virt. eigenvalues -- 0.30970 0.35046 0.38072 0.38416 0.40131 Alpha virt. eigenvalues -- 0.41189 0.42559 0.43025 0.43363 0.43454 Alpha virt. eigenvalues -- 0.46119 0.46163 0.46300 0.46954 0.48440 Alpha virt. eigenvalues -- 0.51705 0.67345 0.73327 0.84115 1.02257 Alpha virt. eigenvalues -- 1.44002 1.44079 1.48219 1.50196 1.96191 Alpha virt. eigenvalues -- 2.03047 2.21057 2.21365 2.22025 2.24656 Alpha virt. eigenvalues -- 2.25494 2.26329 2.31069 2.34117 2.34122 Alpha virt. eigenvalues -- 2.34258 2.34384 2.37790 2.37939 2.39261 Alpha virt. eigenvalues -- 2.40655 2.44739 2.68137 2.70775 9.55970 Alpha virt. eigenvalues -- 9.68779 25.71159 25.76877 25.80630 25.82994 Alpha virt. eigenvalues -- 25.95134 26.05201 215.51684 215.65950 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.880111 0.008484 0.001634 0.304775 2 Cl 0.008484 16.960193 0.275594 -0.000226 3 H 0.001634 0.275594 0.489136 -0.000861 4 H 0.304775 -0.000226 -0.000861 0.491762 Mulliken charges: 1 1 Cl -0.195003 2 Cl -0.244045 3 H 0.234497 4 H 0.204551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.009548 2 Cl -0.009548 Electronic spatial extent (au): = 923.5514 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1632 Y= 0.0000 Z= -1.8933 Tot= 2.2221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3720 YY= -28.4049 ZZ= -35.4879 XY= 0.0000 XZ= 0.4310 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0496 YY= 1.0167 ZZ= -6.0663 XY= 0.0000 XZ= 0.4310 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8947 YYY= 0.0000 ZZZ= -174.7242 XYY= 0.7150 XXY= 0.0000 XXZ= -52.2280 XZZ= 0.1568 YZZ= 0.0000 YYZ= -52.1461 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0082 YYYY= -34.6408 ZZZZ= -1176.6347 XXXY= -0.0000 XXXZ= -0.3127 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -6.4348 ZZZY= 0.0000 XXYY= -11.7997 XXZZ= -201.7352 YYZZ= -201.8237 XXYZ= 0.0000 YYXZ= -0.2089 ZZXY= 0.0000 N-N= 6.147869216820D+01 E-N=-2.313798376976D+03 KE= 9.194836070222D+02 Calling FoFJK, ICntrl= 2127 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 17 0.000258139 0.000000000 -0.001515429 2 17 -0.000043772 -0.000000000 0.001948588 3 1 -0.000004110 0.000000000 -0.000504016 4 1 -0.000210257 -0.000000000 0.000070857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948588 RMS 0.000734016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001135848 RMS 0.000552397 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.01452 R2 0.00000 0.02886 R3 0.00000 0.00000 0.31442 R4 0.00000 0.00000 0.00000 0.31086 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00530 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00530 0.00650 0.16000 0.17377 0.31442 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15654855D-06 EMin= 5.30231671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00110326 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00114 0.00000 0.00000 -0.00000 6.99199 R2 4.57664 0.00031 0.00000 -0.00167 -0.00167 4.57497 R3 2.42676 0.00021 0.00000 0.00065 0.00065 2.42742 R4 2.43348 0.00081 0.00000 0.00148 0.00148 2.43496 A1 1.68327 -0.00020 0.00000 -0.00127 -0.00127 1.68201 A2 2.99046 0.00009 0.00000 0.00081 0.00081 2.99127 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000189 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-5.783644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000488 0.000000 -0.000066 2 17 0 -0.000052 0.000000 3.699934 3 1 0 0.126393 -0.000000 2.417627 4 1 0 -1.281797 -0.000000 -0.076044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.420969 1.288526 0.000000 4 H 1.284533 3.987590 2.863807 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 310.4887529 2.0761189 2.0623289 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4746488716 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.24D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000805 0.000000 -0.000103 Rot= 1.000000 0.000000 0.000064 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673183336 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000049307 -0.000000000 -0.001518294 2 17 -0.000003309 -0.000000000 0.001506160 3 1 -0.000039918 0.000000000 -0.000064654 4 1 -0.000006080 0.000000000 0.000076789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518294 RMS 0.000618323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989068 RMS 0.000461980 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.50D-07 DEPred=-5.78D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.77D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04103 R2 -0.02597 0.05229 R3 0.03686 -0.02753 0.32908 R4 0.05385 -0.03356 -0.00702 0.23700 A1 -0.00277 -0.00573 0.03216 0.07496 0.12485 A2 -0.00487 0.00495 -0.00754 -0.01161 0.00126 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 A3 A2 0.00618 A3 -0.00000 0.00530 ITU= 0 0 Eigenvalues --- 0.00530 0.00637 0.08780 0.21103 0.33789 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.26252004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86194 -0.86194 Iteration 1 RMS(Cart)= 0.00148103 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00099 -0.00000 0.00000 -0.00000 6.99199 R2 4.57497 0.00045 -0.00144 0.00042 -0.00102 4.57395 R3 2.42742 0.00000 0.00056 -0.00040 0.00016 2.42758 R4 2.43496 0.00051 0.00128 -0.00067 0.00061 2.43557 A1 1.68201 -0.00019 -0.00109 -0.00088 -0.00197 1.68004 A2 2.99127 0.00012 0.00070 0.00104 0.00174 2.99301 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-2.133325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001018 -0.000000 -0.000368 2 17 0 0.000182 -0.000000 3.699631 3 1 0 0.125283 0.000000 2.416870 4 1 0 -1.281451 0.000000 -0.074681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.420430 1.288847 0.000000 4 H 1.284621 3.985978 2.861246 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 310.4636826 2.0761822 2.0623902 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4743396183 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.24D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000866 -0.000000 -0.000504 Rot= 1.000000 -0.000000 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673183661 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000010135 0.000000000 -0.001506728 2 17 0.000007718 -0.000000000 0.001327742 3 1 -0.000041384 0.000000000 0.000111417 4 1 0.000043802 0.000000000 0.000067570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506728 RMS 0.000581227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928704 RMS 0.000433887 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-07 DEPred=-2.13D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.89D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05467 R2 -0.03962 0.06594 R3 0.05998 -0.05021 0.35677 R4 0.10363 -0.08233 0.05102 0.35831 A1 0.02356 -0.03061 0.04023 0.08726 0.05934 A2 -0.00366 0.00380 -0.00720 -0.01112 -0.00187 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00603 A3 -0.00000 0.00530 ITU= 0 0 0 Eigenvalues --- 0.00530 0.00685 0.03209 0.25943 0.42376 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.45216175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47739 0.25665 -0.73404 Iteration 1 RMS(Cart)= 0.00178572 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00093 -0.00000 0.00000 -0.00000 6.99199 R2 4.57395 0.00051 -0.00171 0.00070 -0.00101 4.57294 R3 2.42758 -0.00005 0.00056 -0.00035 0.00021 2.42779 R4 2.43557 0.00040 0.00138 -0.00070 0.00068 2.43625 A1 1.68004 -0.00016 -0.00187 -0.00060 -0.00247 1.67757 A2 2.99301 0.00011 0.00143 0.00000 0.00143 2.99444 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003514 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-1.672327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001644 -0.000000 -0.000837 2 17 0 0.000157 -0.000000 3.699163 3 1 0 0.124300 0.000000 2.415947 4 1 0 -1.281068 0.000000 -0.072821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.419895 1.289206 0.000000 4 H 1.284730 3.983642 2.858151 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 310.3898640 2.0762713 2.0624749 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4741467459 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.24D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001021 -0.000000 -0.000778 Rot= 1.000000 -0.000000 0.000076 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673183832 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000083417 -0.000000000 -0.001493271 2 17 0.000020043 -0.000000000 0.001128231 3 1 -0.000043087 0.000000000 0.000308091 4 1 0.000106461 0.000000000 0.000056949 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493271 RMS 0.000549354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000861230 RMS 0.000410526 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-07 DEPred=-1.67D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.11D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05358 R2 -0.03986 0.06737 R3 0.05565 -0.04714 0.34621 R4 0.09737 -0.07858 0.03283 0.32959 A1 0.01863 -0.02486 0.02840 0.06627 0.04360 A2 -0.00308 0.00326 -0.00661 -0.00949 -0.00157 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00613 A3 -0.00000 0.00530 ITU= 0 0 0 0 Eigenvalues --- 0.00530 0.00714 0.02650 0.25546 0.38878 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.69185833D-07. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.43526 -0.43526 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00210000 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00086 -0.00000 0.00000 0.00000 6.99199 R2 4.57294 0.00057 -0.00044 0.00078 0.00034 4.57328 R3 2.42779 -0.00011 0.00009 -0.00017 -0.00008 2.42771 R4 2.43625 0.00026 0.00030 -0.00039 -0.00009 2.43615 A1 1.67757 -0.00012 -0.00108 -0.00141 -0.00249 1.67508 A2 2.99444 0.00011 0.00062 -0.00168 -0.00106 2.99338 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004379 0.001800 NO RMS Displacement 0.002100 0.001200 NO Predicted change in Energy=-1.847962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002059 -0.000000 -0.001670 2 17 0 -0.000889 -0.000000 3.698328 3 1 0 0.124646 0.000000 2.415298 4 1 0 -1.280785 0.000000 -0.070504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.420075 1.289157 0.000000 4 H 1.284689 3.980231 2.855600 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 310.2504106 2.0763900 2.0625859 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4764588284 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.24D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000671 -0.000000 -0.001380 Rot= 1.000000 -0.000000 0.000175 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673184168 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000064346 0.000000000 -0.001479203 2 17 0.000014535 0.000000000 0.001157048 3 1 -0.000031234 -0.000000000 0.000277368 4 1 0.000081045 0.000000000 0.000044787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479203 RMS 0.000549063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869910 RMS 0.000410940 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.37D-07 DEPred=-1.85D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 2.73D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04584 R2 -0.02904 0.05203 R3 0.03971 -0.02629 0.32308 R4 0.07044 -0.04139 -0.01858 0.23806 A1 -0.00346 0.00435 0.00106 -0.00263 0.01310 A2 -0.00218 0.00251 -0.00809 -0.00761 -0.00506 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A2 0.00722 A3 -0.00000 0.00530 ITU= 0 0 0 0 0 Eigenvalues --- 0.00434 0.00530 0.01683 0.18940 0.32334 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.77569039D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01289867 RMS(Int)= 0.00010327 Iteration 2 RMS(Cart)= 0.00007317 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00087 0.00000 0.00000 -0.00000 6.99199 R2 4.57328 0.00056 0.00068 0.00257 0.00330 4.57658 R3 2.42771 -0.00008 -0.00015 -0.00011 -0.00027 2.42745 R4 2.43615 0.00028 -0.00019 -0.00044 -0.00058 2.43558 A1 1.67508 -0.00010 -0.00497 -0.00800 -0.01298 1.66210 A2 2.99338 0.00011 -0.00211 -0.00904 -0.01114 2.98225 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.025058 0.001800 NO RMS Displacement 0.012899 0.001200 NO Predicted change in Energy=-9.298343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003913 0.000000 -0.006615 2 17 0 -0.008742 0.000000 3.693363 3 1 0 0.129499 -0.000000 2.411948 4 1 0 -1.279638 -0.000000 -0.057244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.699999 0.000000 3 H 2.421821 1.288851 0.000000 4 H 1.284549 3.960080 2.842987 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 309.2555492 2.0770821 2.0632247 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4885307659 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.25D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002985 0.000000 -0.008173 Rot= 0.999999 0.000000 0.001172 -0.000000 Ang= 0.13 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673185172 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000003543 -0.000000000 -0.001418419 2 17 -0.000007502 -0.000000000 0.001327138 3 1 0.000012987 0.000000000 0.000097071 4 1 -0.000009027 -0.000000000 -0.000005790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418419 RMS 0.000561470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923439 RMS 0.000426621 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.00D-06 DEPred=-9.30D-07 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2285D-02 Trust test= 1.08D+00 RLast= 1.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04218 R2 -0.02598 0.04887 R3 0.03710 -0.02380 0.32339 R4 0.05974 -0.03226 -0.02657 0.20894 A1 -0.00293 0.00647 0.00423 0.00119 0.01492 A2 -0.00347 0.00358 -0.01003 -0.01059 -0.00561 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 A3 A2 0.00741 A3 -0.00000 0.00530 ITU= 1 0 0 0 0 0 Eigenvalues --- 0.00376 0.00530 0.01915 0.16526 0.32352 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.59164505D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.25747 -0.25747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00312217 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00092 -0.00000 0.00000 0.00000 6.99199 R2 4.57658 0.00050 0.00085 0.00059 0.00146 4.57803 R3 2.42745 0.00001 -0.00007 0.00005 -0.00002 2.42743 R4 2.43558 0.00040 -0.00015 -0.00009 -0.00022 2.43536 A1 1.66210 0.00001 -0.00334 0.00183 -0.00151 1.66059 A2 2.98225 0.00009 -0.00287 -0.00196 -0.00483 2.97742 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.003119 0.001200 NO Predicted change in Energy=-8.808734D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003937 0.000000 -0.007579 2 17 0 -0.011155 0.000000 3.692390 3 1 0 0.131978 -0.000000 2.411626 4 1 0 -1.279728 0.000000 -0.054984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.422591 1.288737 0.000000 4 H 1.284540 3.956272 2.842020 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 308.9479383 2.0772081 2.0633353 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4902575217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.25D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000027 -0.000000 -0.001589 Rot= 1.000000 -0.000000 0.000298 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673185288 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000012728 -0.000000000 -0.001417280 2 17 -0.000008690 0.000000000 0.001387108 3 1 0.000009892 0.000000000 0.000035646 4 1 -0.000013930 0.000000000 -0.000005474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417280 RMS 0.000572610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944033 RMS 0.000435297 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.16D-07 DEPred=-8.81D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 5.27D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04140 R2 -0.02144 0.03801 R3 0.04119 -0.02824 0.32708 R4 0.06020 -0.02747 -0.02003 0.21174 A1 0.00016 0.00269 0.00540 0.00732 0.01440 A2 -0.00506 0.00734 -0.00939 -0.01185 -0.00427 A3 0.00000 -0.00000 0.00000 0.00000 -0.00000 A2 A3 A2 0.00680 A3 0.00000 0.00530 ITU= 0 1 0 0 0 0 0 Eigenvalues --- 0.00315 0.00530 0.01619 0.15834 0.32742 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.36847640D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.95769 -1.05789 0.10019 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00189801 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00094 0.00000 0.00000 -0.00000 6.99199 R2 4.57803 0.00048 0.00106 -0.00001 0.00105 4.57909 R3 2.42743 0.00001 0.00001 0.00003 0.00004 2.42747 R4 2.43536 0.00044 -0.00015 0.00002 -0.00013 2.43523 A1 1.66059 0.00001 -0.00015 -0.00000 -0.00015 1.66044 A2 2.97742 0.00011 -0.00351 -0.00000 -0.00351 2.97391 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003579 0.001800 NO RMS Displacement 0.001897 0.001200 NO Predicted change in Energy=-3.505856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003788 0.000000 -0.008005 2 17 0 -0.012684 0.000000 3.691957 3 1 0 0.133872 -0.000000 2.411649 4 1 0 -1.279944 -0.000000 -0.054149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.700000 0.000000 3 H 2.423149 1.288669 0.000000 4 H 1.284561 3.954651 2.842365 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 308.7357632 2.0772605 2.0633775 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.4905676211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.25D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000251 0.000000 -0.000698 Rot= 1.000000 0.000000 0.000170 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673185325 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000005851 -0.000000000 -0.001422484 2 17 -0.000006966 -0.000000000 0.001421598 3 1 0.000001817 0.000000000 0.000000746 4 1 -0.000000703 -0.000000000 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422484 RMS 0.000580552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956486 RMS 0.000440770 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 1 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.69D-08 DEPred=-3.51D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.67D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04388 R2 -0.02240 0.03722 R3 0.04425 -0.03177 0.32913 R4 0.06536 -0.03020 -0.01531 0.22155 A1 -0.00062 0.00050 0.00197 0.00338 0.01211 A2 -0.00504 0.00815 -0.00921 -0.01133 -0.00399 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A2 A3 A2 0.00690 A3 -0.00000 0.00530 ITU= 0 0 1 0 0 0 0 0 Eigenvalues --- 0.00310 0.00530 0.01379 0.16521 0.33001 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.49660980D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.20457 -0.20457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047050 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00096 -0.00000 0.00000 0.00000 6.99199 R2 4.57909 0.00047 0.00022 -0.00002 0.00019 4.57928 R3 2.42747 0.00000 0.00001 -0.00001 0.00000 2.42747 R4 2.43523 0.00046 -0.00003 0.00002 -0.00000 2.43523 A1 1.66044 0.00000 -0.00003 -0.00021 -0.00024 1.66020 A2 2.97391 0.00012 -0.00072 0.00000 -0.00072 2.97319 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.714589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7 -DE/DX = 0.001 ! ! R2 R(1,3) 2.4231 -DE/DX = 0.0005 ! ! R3 R(1,4) 1.2846 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2887 -DE/DX = 0.0005 ! ! A1 A(3,1,4) 95.136 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.3925 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827217 RMS(Int)= 0.00817276 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00817275 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00817275 Iteration 1 RMS(Cart)= 0.00270608 RMS(Int)= 0.00267571 Iteration 2 RMS(Cart)= 0.00088579 RMS(Int)= 0.00295572 Iteration 3 RMS(Cart)= 0.00029003 RMS(Int)= 0.00315244 Iteration 4 RMS(Cart)= 0.00009497 RMS(Int)= 0.00322565 Iteration 5 RMS(Cart)= 0.00003110 RMS(Int)= 0.00325048 Iteration 6 RMS(Cart)= 0.00001018 RMS(Int)= 0.00325870 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00326140 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326229 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002665 -0.000000 -0.015501 2 17 0 -0.009532 -0.000000 3.704479 3 1 0 0.132971 0.000000 2.413976 4 1 0 -1.281072 0.000000 -0.061502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.720000 0.000000 3 H 2.432969 1.298346 0.000000 4 H 1.284562 3.974850 2.850879 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 308.9066475 2.0549810 2.0414008 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.1892108400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.28D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001855 -0.000000 0.004152 Rot= 1.000000 -0.000000 -0.000522 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673184719 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000001448 0.000000000 -0.001165199 2 17 0.000588744 0.000000000 -0.004172389 3 1 -0.000589461 -0.000000000 0.005344389 4 1 -0.000000730 0.000000000 -0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344389 RMS 0.002000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003255088 RMS 0.001529653 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04388 R2 -0.02240 0.03722 R3 0.04425 -0.03177 0.32913 R4 0.06536 -0.03020 -0.01531 0.22155 A1 -0.00062 0.00050 0.00197 0.00338 0.01211 A2 -0.00504 0.00815 -0.00921 -0.01133 -0.00399 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A2 A3 A2 0.00690 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00309 0.00530 0.01378 0.16507 0.33002 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.12729470D-05 EMin= 3.09075255D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00766229 RMS(Int)= 0.00000851 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 -0.00096 0.00000 0.00000 0.00000 7.02978 R2 4.59765 0.00213 0.00000 0.01711 0.01711 4.61476 R3 2.42747 0.00000 0.00000 0.00081 0.00081 2.42828 R4 2.45352 -0.00326 0.00000 -0.01696 -0.01696 2.43656 A1 1.66020 0.00002 0.00000 0.00498 0.00498 1.66518 A2 2.97803 0.00056 0.00000 -0.00085 -0.00085 2.97718 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002789 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.015259 0.001800 NO RMS Displacement 0.007663 0.001200 NO Predicted change in Energy=-4.566412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001379 -0.000000 -0.016372 2 17 0 -0.007717 -0.000000 3.703616 3 1 0 0.133952 0.000000 2.422051 4 1 0 -1.282581 0.000000 -0.067843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.720000 0.000000 3 H 2.442025 1.289372 0.000000 4 H 1.284991 3.981104 2.864636 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 308.8340438 2.0546810 2.0411015 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.2169365763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.27D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002149 -0.000000 -0.001505 Rot= 1.000000 -0.000000 -0.000380 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673234321 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000270517 0.000000000 -0.001219419 2 17 0.000050660 0.000000000 0.000754497 3 1 -0.000060681 -0.000000000 0.000443346 4 1 0.000280537 -0.000000000 0.000021576 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219419 RMS 0.000448274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661021 RMS 0.000345179 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 2 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.96D-05 DEPred=-4.57D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3887D-02 Trust test= 1.09D+00 RLast= 2.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05202 R2 -0.03536 0.05377 R3 0.03881 -0.02642 0.33008 R4 0.06196 -0.04138 -0.02649 0.15549 A1 -0.00116 0.00108 0.00211 0.00250 0.01213 A2 -0.00824 0.01230 -0.00783 -0.01377 -0.00384 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A2 A3 A2 0.00794 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00530 0.01384 0.15155 0.33009 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.48876151D-07 EMin= 3.09112507D-03 Quartic linear search produced a step of 0.08339. Iteration 1 RMS(Cart)= 0.00117542 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 0.00066 0.00000 0.00000 0.00000 7.02978 R2 4.61476 0.00054 0.00143 -0.00009 0.00134 4.61610 R3 2.42828 -0.00028 0.00007 -0.00091 -0.00084 2.42744 R4 2.43656 0.00009 -0.00141 -0.00007 -0.00148 2.43508 A1 1.66518 -0.00002 0.00042 -0.00208 -0.00166 1.66351 A2 2.97718 0.00015 -0.00007 0.00061 0.00053 2.97772 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.002228 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-4.794205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001476 -0.000000 -0.017012 2 17 0 -0.007783 -0.000000 3.702976 3 1 0 0.133449 0.000000 2.422153 4 1 0 -1.282110 0.000000 -0.066664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.720000 0.000000 3 H 2.442733 1.288586 0.000000 4 H 1.284545 3.979208 2.863218 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 309.0319177 2.0547337 2.0411622 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 61.2237179161 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.27D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000142 0.000000 -0.001073 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673234801 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000012606 0.000000000 -0.001199704 2 17 -0.000002852 0.000000000 0.001199129 3 1 0.000000433 -0.000000000 -0.000000168 4 1 0.000015025 0.000000000 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199704 RMS 0.000489693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806372 RMS 0.000371702 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 2 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.80D-07 DEPred=-4.79D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.79D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04186 R2 -0.02756 0.04815 R3 0.02827 -0.01931 0.32157 R4 0.05741 -0.04057 -0.02396 0.17345 A1 -0.00217 0.00177 0.00127 0.00267 0.01205 A2 -0.00570 0.01048 -0.00554 -0.01359 -0.00362 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00736 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00309 0.00530 0.01376 0.15696 0.32164 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.60411586D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01031 -0.01031 Iteration 1 RMS(Cart)= 0.00007898 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.02978 0.00081 0.00000 0.00000 0.00000 7.02978 R2 4.61610 0.00039 0.00001 0.00002 0.00003 4.61613 R3 2.42744 -0.00002 -0.00001 -0.00004 -0.00005 2.42739 R4 2.43508 0.00039 -0.00002 0.00002 -0.00000 2.43507 A1 1.66351 -0.00000 -0.00002 -0.00002 -0.00004 1.66348 A2 2.97772 0.00010 0.00001 -0.00013 -0.00012 2.97759 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-5.209029D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.72 -DE/DX = 0.0008 ! ! R2 R(1,3) 2.4427 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.2845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2886 -DE/DX = 0.0004 ! ! A1 A(3,1,4) 95.3123 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.6106 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825659 RMS(Int)= 0.00817594 Iteration 2 RMS(Cart)= 0.00001740 RMS(Int)= 0.00817593 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00817593 Iteration 1 RMS(Cart)= 0.00270330 RMS(Int)= 0.00267898 Iteration 2 RMS(Cart)= 0.00088561 RMS(Int)= 0.00295945 Iteration 3 RMS(Cart)= 0.00029020 RMS(Int)= 0.00315665 Iteration 4 RMS(Cart)= 0.00009511 RMS(Int)= 0.00323011 Iteration 5 RMS(Cart)= 0.00003117 RMS(Int)= 0.00325504 Iteration 6 RMS(Cart)= 0.00001022 RMS(Int)= 0.00326330 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00326602 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00326691 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000326 0.000000 -0.024396 2 17 0 -0.004350 0.000000 3.715601 3 1 0 0.132282 -0.000000 2.424532 4 1 0 -1.283226 -0.000000 -0.074285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.740000 0.000000 3 H 2.452481 1.298279 0.000000 4 H 1.284520 3.999845 2.871890 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 309.2503748 2.0328014 2.0195264 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.9250364115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.29D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001846 0.000000 0.004331 Rot= 1.000000 0.000000 -0.000551 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673225839 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000001853 -0.000000000 -0.000959824 2 17 0.000568226 -0.000000000 -0.004400192 3 1 -0.000566277 0.000000000 0.005366407 4 1 -0.000000095 -0.000000000 -0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005366407 RMS 0.002035617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332375 RMS 0.001554429 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04186 R2 -0.02756 0.04815 R3 0.02827 -0.01931 0.32157 R4 0.05741 -0.04057 -0.02396 0.17345 A1 -0.00217 0.00177 0.00127 0.00267 0.01205 A2 -0.00570 0.01048 -0.00554 -0.01359 -0.00362 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00736 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00308 0.00530 0.01375 0.15686 0.32164 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.65020738D-05 EMin= 3.08334117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00641832 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06758 -0.00111 0.00000 0.00000 -0.00000 7.06758 R2 4.63452 0.00207 0.00000 0.01854 0.01854 4.65306 R3 2.42739 0.00000 0.00000 -0.00027 -0.00027 2.42712 R4 2.45339 -0.00333 0.00000 -0.01788 -0.01788 2.43551 A1 1.66348 0.00002 0.00000 0.00171 0.00171 1.66519 A2 2.98232 0.00053 0.00000 -0.00286 -0.00286 2.97947 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.014191 0.001800 NO RMS Displacement 0.006420 0.001200 NO Predicted change in Energy=-4.828522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000737 -0.000000 -0.026561 2 17 0 -0.004126 -0.000000 3.713438 3 1 0 0.133998 0.000000 2.432042 4 1 0 -1.284103 0.000000 -0.077467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.740000 0.000000 3 H 2.462291 1.288819 0.000000 4 H 1.284375 4.001162 2.882472 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.2504879 2.0326586 2.0193855 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.9606547339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.28D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001808 -0.000000 -0.003655 Rot= 1.000000 -0.000000 -0.000162 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673276123 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000063150 0.000000000 -0.000987023 2 17 0.000020402 0.000000000 0.000812468 3 1 -0.000020090 -0.000000000 0.000179981 4 1 -0.000063461 -0.000000000 -0.000005426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987023 RMS 0.000373673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608699 RMS 0.000285938 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-05 DEPred=-4.83D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7912D-02 Trust test= 1.04D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04915 R2 -0.03330 0.05231 R3 0.02944 -0.02046 0.32161 R4 0.06203 -0.04159 -0.02156 0.15728 A1 -0.00207 0.00166 0.00127 0.00297 0.01204 A2 -0.00707 0.01145 -0.00583 -0.01362 -0.00364 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00758 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00530 0.01375 0.15172 0.32162 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.18709044D-08 EMin= 3.09116827D-03 Quartic linear search produced a step of 0.03362. Iteration 1 RMS(Cart)= 0.00166443 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06758 0.00061 -0.00000 0.00000 0.00000 7.06758 R2 4.65306 0.00038 0.00062 -0.00051 0.00012 4.65317 R3 2.42712 0.00006 -0.00001 0.00020 0.00019 2.42731 R4 2.43551 0.00020 -0.00060 -0.00000 -0.00060 2.43491 A1 1.66519 0.00001 0.00006 0.00122 0.00128 1.66647 A2 2.97947 0.00010 -0.00010 0.00198 0.00188 2.98135 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002963 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-7.093067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000853 -0.000000 -0.026073 2 17 0 -0.002980 -0.000000 3.713926 3 1 0 0.133103 0.000000 2.432633 4 1 0 -1.284238 0.000000 -0.079035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.740000 0.000000 3 H 2.462352 1.288499 0.000000 4 H 1.284477 4.003521 2.883979 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.3507514 2.0325787 2.0193109 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.9603157148 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.28D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000173 -0.000000 0.000801 Rot= 1.000000 -0.000000 -0.000152 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673276192 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000001091 0.000000000 -0.000993989 2 17 -0.000000386 0.000000000 0.000994590 3 1 0.000000316 -0.000000000 -0.000000519 4 1 -0.000001020 -0.000000000 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994590 RMS 0.000405917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668499 RMS 0.000308161 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 3 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.93D-08 DEPred=-7.09D-08 R= 9.77D-01 Trust test= 9.77D-01 RLast= 2.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05536 R2 -0.03905 0.05760 R3 0.02668 -0.01812 0.32028 R4 0.06767 -0.04636 -0.01883 0.15153 A1 -0.00234 0.00189 0.00107 0.00337 0.01202 A2 -0.00883 0.01306 -0.00526 -0.01478 -0.00359 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00806 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00308 0.00530 0.01372 0.15639 0.32029 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.70136791D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01188 -0.01188 Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06758 0.00067 0.00000 0.00000 0.00000 7.06758 R2 4.65317 0.00033 0.00000 -0.00001 -0.00000 4.65317 R3 2.42731 0.00000 0.00000 0.00000 0.00000 2.42731 R4 2.43491 0.00032 -0.00001 0.00001 0.00000 2.43491 A1 1.66647 0.00000 0.00002 0.00002 0.00004 1.66651 A2 2.98135 0.00008 0.00002 -0.00001 0.00001 2.98136 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-4.079462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.74 -DE/DX = 0.0007 ! ! R2 R(1,3) 2.4624 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.2845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2885 -DE/DX = 0.0003 ! ! A1 A(3,1,4) 95.4817 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.8189 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824372 RMS(Int)= 0.00817882 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00817881 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00817881 Iteration 1 RMS(Cart)= 0.00270089 RMS(Int)= 0.00268166 Iteration 2 RMS(Cart)= 0.00088541 RMS(Int)= 0.00296249 Iteration 3 RMS(Cart)= 0.00029033 RMS(Int)= 0.00316010 Iteration 4 RMS(Cart)= 0.00009521 RMS(Int)= 0.00323376 Iteration 5 RMS(Cart)= 0.00003122 RMS(Int)= 0.00325878 Iteration 6 RMS(Cart)= 0.00001024 RMS(Int)= 0.00326707 Iteration 7 RMS(Cart)= 0.00000336 RMS(Int)= 0.00326980 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327070 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002007 -0.000000 -0.033426 2 17 0 0.000507 -0.000000 3.726573 3 1 0 0.131911 0.000000 2.435036 4 1 0 -1.285379 0.000000 -0.086732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.760000 0.000000 3 H 2.472092 1.298205 0.000000 4 H 1.284479 4.024276 2.892754 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 309.5636115 2.0109960 1.9980165 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.6640699009 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.31D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001802 0.000000 0.004378 Rot= 1.000000 0.000000 -0.000551 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673259556 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000003707 0.000000000 -0.000771369 2 17 0.000549221 0.000000000 -0.004609510 3 1 -0.000545424 -0.000000000 0.005386974 4 1 -0.000000090 -0.000000000 -0.000006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386974 RMS 0.002070855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003403956 RMS 0.001579596 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05536 R2 -0.03905 0.05760 R3 0.02668 -0.01812 0.32028 R4 0.06767 -0.04636 -0.01883 0.15153 A1 -0.00234 0.00189 0.00107 0.00337 0.01202 A2 -0.00883 0.01306 -0.00526 -0.01478 -0.00359 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00806 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00308 0.00530 0.01371 0.15632 0.32029 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.75524079D-05 EMin= 3.07596150D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00669081 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 -0.00124 0.00000 0.00000 -0.00000 7.10537 R2 4.67158 0.00202 0.00000 0.01906 0.01907 4.69064 R3 2.42731 0.00000 0.00000 -0.00006 -0.00006 2.42725 R4 2.45325 -0.00340 0.00000 -0.01801 -0.01801 2.43525 A1 1.66651 0.00002 0.00000 0.00196 0.00196 1.66847 A2 2.98600 0.00051 0.00000 -0.00447 -0.00447 2.98153 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.001590 0.000300 NO Maximum Displacement 0.014419 0.001800 NO RMS Displacement 0.006692 0.001200 NO Predicted change in Energy=-4.881180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003152 0.000000 -0.035692 2 17 0 0.000078 0.000000 3.724306 3 1 0 0.134563 -0.000000 2.442666 4 1 0 -1.286458 -0.000000 -0.089829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.759999 0.000000 3 H 2.482181 1.288677 0.000000 4 H 1.284447 4.025271 2.903934 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.4292023 2.0108645 1.9978810 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.6994345605 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.30D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001945 0.000000 -0.003818 Rot= 1.000000 0.000000 -0.000091 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673310107 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000002588 -0.000000000 -0.000806094 2 17 0.000021275 -0.000000000 0.000652481 3 1 -0.000022934 0.000000001 0.000152323 4 1 0.000004247 0.000000000 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806094 RMS 0.000302727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491885 RMS 0.000230720 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.06D-05 DEPred=-4.88D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0024D-02 Trust test= 1.04D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04892 R2 -0.03307 0.05206 R3 0.02659 -0.01804 0.32029 R4 0.06280 -0.04220 -0.01901 0.15681 A1 -0.00237 0.00191 0.00107 0.00326 0.01202 A2 -0.00708 0.01143 -0.00524 -0.01324 -0.00359 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00759 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00530 0.01373 0.15182 0.32029 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.34430384D-08 EMin= 3.08521556D-03 Quartic linear search produced a step of 0.02779. Iteration 1 RMS(Cart)= 0.00182260 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 0.00049 -0.00000 0.00000 0.00000 7.10537 R2 4.69064 0.00031 0.00053 -0.00074 -0.00021 4.69043 R3 2.42725 -0.00000 -0.00000 -0.00001 -0.00001 2.42724 R4 2.43525 0.00016 -0.00050 -0.00001 -0.00051 2.43474 A1 1.66847 -0.00000 0.00005 0.00075 0.00080 1.66927 A2 2.98153 0.00009 -0.00012 0.00294 0.00282 2.98435 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-5.460927D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003177 0.000000 -0.035241 2 17 0 0.001510 0.000000 3.724755 3 1 0 0.133099 -0.000000 2.443084 4 1 0 -1.286400 -0.000000 -0.091147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.759999 0.000000 3 H 2.482069 1.288408 0.000000 4 H 1.284440 4.027384 2.904704 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.6231597 2.0107940 1.9978195 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.6998664780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.30D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000018 -0.000000 0.000734 Rot= 1.000000 -0.000000 -0.000176 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673310161 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000001984 -0.000000000 -0.000806213 2 17 0.000001414 -0.000000000 0.000806920 3 1 -0.000000266 0.000000000 -0.000000929 4 1 0.000000837 0.000000000 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806920 RMS 0.000329280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542095 RMS 0.000249924 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 4 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-08 DEPred=-5.46D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 2.98D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05148 R2 -0.03617 0.05566 R3 0.02616 -0.01768 0.32020 R4 0.06554 -0.04624 -0.02016 0.15672 A1 -0.00249 0.00200 0.00103 0.00286 0.01200 A2 -0.00792 0.01253 -0.00501 -0.01373 -0.00352 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00781 A3 0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00303 0.00530 0.01367 0.15760 0.32022 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.49594510D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05635 -0.05635 Iteration 1 RMS(Cart)= 0.00010064 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 0.00054 0.00000 0.00000 0.00000 7.10537 R2 4.69043 0.00026 -0.00001 -0.00003 -0.00004 4.69039 R3 2.42724 -0.00000 -0.00000 -0.00000 -0.00000 2.42724 R4 2.43474 0.00026 -0.00003 0.00003 0.00000 2.43474 A1 1.66927 -0.00000 0.00005 -0.00001 0.00004 1.66931 A2 2.98435 0.00007 0.00016 0.00000 0.00016 2.98451 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-7.227916D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.76 -DE/DX = 0.0005 ! ! R2 R(1,3) 2.4821 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.2844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2884 -DE/DX = 0.0003 ! ! A1 A(3,1,4) 95.642 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.9906 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00823325 RMS(Int)= 0.00818120 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00818119 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818119 Iteration 1 RMS(Cart)= 0.00269886 RMS(Int)= 0.00268379 Iteration 2 RMS(Cart)= 0.00088523 RMS(Int)= 0.00296492 Iteration 3 RMS(Cart)= 0.00029043 RMS(Int)= 0.00316285 Iteration 4 RMS(Cart)= 0.00009529 RMS(Int)= 0.00323668 Iteration 5 RMS(Cart)= 0.00003127 RMS(Int)= 0.00326176 Iteration 6 RMS(Cart)= 0.00001026 RMS(Int)= 0.00327009 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00327283 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327373 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004333 0.000000 -0.042582 2 17 0 0.005051 0.000000 3.737406 3 1 0 0.131852 -0.000000 2.445490 4 1 0 -1.287538 -0.000000 -0.098861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.780000 0.000000 3 H 2.491796 1.298124 0.000000 4 H 1.284439 4.048176 2.913484 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.8444045 1.9895556 1.9768619 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.4062395931 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.32D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001756 -0.000000 0.004393 Rot= 1.000000 -0.000000 -0.000550 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673286496 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000005072 -0.000000000 -0.000598535 2 17 0.000531924 -0.000000000 -0.004800885 3 1 -0.000527044 0.000000000 0.005405244 4 1 0.000000192 0.000000000 -0.000005824 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405244 RMS 0.002105235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469652 RMS 0.001604388 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05148 R2 -0.03617 0.05566 R3 0.02616 -0.01768 0.32020 R4 0.06554 -0.04624 -0.02016 0.15672 A1 -0.00249 0.00200 0.00103 0.00286 0.01200 A2 -0.00792 0.01253 -0.00501 -0.01373 -0.00352 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00781 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01366 0.15752 0.32022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.70598618D-05 EMin= 3.03006216D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00635135 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 -0.00137 0.00000 0.00000 -0.00000 7.14316 R2 4.70881 0.00197 0.00000 0.01857 0.01857 4.72738 R3 2.42724 -0.00000 0.00000 -0.00015 -0.00015 2.42708 R4 2.45310 -0.00347 0.00000 -0.01787 -0.01786 2.43524 A1 1.66931 0.00001 0.00000 0.00144 0.00144 1.67075 A2 2.98908 0.00048 0.00000 -0.00312 -0.00312 2.98595 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.014032 0.001800 NO RMS Displacement 0.006352 0.001200 NO Predicted change in Energy=-4.856333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.005327 -0.000000 -0.044840 2 17 0 0.005049 -0.000000 3.735145 3 1 0 0.133732 0.000000 2.452915 4 1 0 -1.288422 0.000000 -0.101768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.780000 0.000000 3 H 2.501623 1.288671 0.000000 4 H 1.284357 4.049070 2.923855 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.7969592 1.9894295 1.9767355 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.4422006231 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.31D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001689 -0.000000 -0.003810 Rot= 1.000000 -0.000000 -0.000125 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673337244 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023085 0.000000001 -0.000627517 2 17 0.000022799 0.000000002 0.000431479 3 1 -0.000019490 -0.000000002 0.000200302 4 1 -0.000026394 -0.000000000 -0.000004264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627517 RMS 0.000227709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359085 RMS 0.000174728 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-05 DEPred=-4.86D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7992D-02 Trust test= 1.04D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04901 R2 -0.03314 0.05207 R3 0.02665 -0.01816 0.32021 R4 0.06301 -0.04255 -0.01916 0.15654 A1 -0.00234 0.00185 0.00103 0.00314 0.01200 A2 -0.00710 0.01158 -0.00513 -0.01269 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00756 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01366 0.15182 0.32022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57475911D-08 EMin= 3.03294035D-03 Quartic linear search produced a step of 0.03747. Iteration 1 RMS(Cart)= 0.00142684 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 0.00036 -0.00000 0.00000 0.00000 7.14316 R2 4.72738 0.00027 0.00070 -0.00039 0.00031 4.72769 R3 2.42708 0.00003 -0.00001 0.00008 0.00008 2.42716 R4 2.43524 0.00007 -0.00067 -0.00000 -0.00067 2.43456 A1 1.67075 0.00001 0.00005 0.00113 0.00118 1.67193 A2 2.98595 0.00007 -0.00012 0.00157 0.00145 2.98741 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-7.616481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.005478 -0.000000 -0.044439 2 17 0 0.005991 -0.000000 3.735543 3 1 0 0.133052 0.000000 2.453508 4 1 0 -1.288534 0.000000 -0.103159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.780000 0.000000 3 H 2.501786 1.288316 0.000000 4 H 1.284399 4.051102 2.925313 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.9048776 1.9893608 1.9766720 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.4424554611 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.31D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000225 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000130 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673337319 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000002530 0.000000001 -0.000633178 2 17 0.000001726 0.000000001 0.000634022 3 1 0.000000789 -0.000000002 -0.000000644 4 1 0.000000014 -0.000000000 -0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634022 RMS 0.000258668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425782 RMS 0.000196325 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 5 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.43D-08 DEPred=-7.62D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 2.01D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05122 R2 -0.03519 0.05397 R3 0.02629 -0.01785 0.32015 R4 0.06592 -0.04517 -0.01925 0.15909 A1 -0.00220 0.00171 0.00092 0.00362 0.01194 A2 -0.00772 0.01215 -0.00503 -0.01348 -0.00359 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00773 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00302 0.00530 0.01360 0.15685 0.32015 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.90174939D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94998 0.05002 Iteration 1 RMS(Cart)= 0.00007942 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14316 0.00043 -0.00000 0.00000 0.00000 7.14316 R2 4.72769 0.00021 -0.00002 0.00005 0.00004 4.72773 R3 2.42716 -0.00000 -0.00000 0.00000 -0.00000 2.42716 R4 2.43456 0.00021 0.00003 -0.00003 0.00000 2.43457 A1 1.67193 0.00000 -0.00006 0.00007 0.00001 1.67194 A2 2.98741 0.00005 -0.00007 -0.00008 -0.00015 2.98725 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.789719D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.78 -DE/DX = 0.0004 ! ! R2 R(1,3) 2.5018 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.2844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2883 -DE/DX = 0.0002 ! ! A1 A(3,1,4) 95.7946 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.1657 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00822400 RMS(Int)= 0.00818291 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00818290 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818290 Iteration 1 RMS(Cart)= 0.00269719 RMS(Int)= 0.00268567 Iteration 2 RMS(Cart)= 0.00088508 RMS(Int)= 0.00296706 Iteration 3 RMS(Cart)= 0.00029051 RMS(Int)= 0.00316527 Iteration 4 RMS(Cart)= 0.00009536 RMS(Int)= 0.00323924 Iteration 5 RMS(Cart)= 0.00003131 RMS(Int)= 0.00326438 Iteration 6 RMS(Cart)= 0.00001028 RMS(Int)= 0.00327273 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00327548 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327638 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.006650 -0.000000 -0.051825 2 17 0 0.009378 -0.000000 3.748141 3 1 0 0.132000 0.000000 2.455907 4 1 0 -1.289696 0.000000 -0.110770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.800000 0.000000 3 H 2.511562 1.298039 0.000000 4 H 1.284399 4.071706 2.934118 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.1046832 1.9684671 1.9560505 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.1514401925 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.34D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001740 0.000000 0.004316 Rot= 1.000000 0.000000 -0.000527 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673307211 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000005707 0.000000000 -0.000440011 2 17 0.000515544 0.000000002 -0.004976097 3 1 -0.000510119 -0.000000002 0.005421733 4 1 0.000000282 -0.000000000 -0.000005625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005421733 RMS 0.002138465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003529933 RMS 0.001628500 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05122 R2 -0.03519 0.05397 R3 0.02629 -0.01785 0.32015 R4 0.06592 -0.04517 -0.01925 0.15909 A1 -0.00220 0.00171 0.00092 0.00362 0.01194 A2 -0.00772 0.01215 -0.00503 -0.01348 -0.00359 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00773 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01359 0.15677 0.32016 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.81817834D-05 EMin= 3.02359328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688461 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18096 -0.00148 0.00000 0.00000 -0.00000 7.18096 R2 4.74616 0.00192 0.00000 0.01890 0.01891 4.76507 R3 2.42716 -0.00000 0.00000 -0.00010 -0.00010 2.42706 R4 2.45294 -0.00353 0.00000 -0.01802 -0.01802 2.43492 A1 1.67194 0.00001 0.00000 0.00272 0.00272 1.67466 A2 2.99175 0.00046 0.00000 -0.00391 -0.00391 2.98784 A3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 Item Value Threshold Converged? Maximum Force 0.002810 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.014796 0.001800 NO RMS Displacement 0.006886 0.001200 NO Predicted change in Energy=-4.912634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.007918 0.000001 -0.053808 2 17 0 0.009323 0.000001 3.746152 3 1 0 0.134450 -0.000002 2.463736 4 1 0 -1.290824 -0.000000 -0.114628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.799999 0.000000 3 H 2.521567 1.288506 0.000000 4 H 1.284346 4.073819 2.946077 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.0486679 1.9683013 1.9558847 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.1869152431 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.33D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002126 0.000001 -0.003353 Rot= 1.000000 0.000000 -0.000148 -0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673358170 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000010020 -0.000000005 -0.000478109 2 17 0.000021733 -0.000000008 0.000311782 3 1 -0.000023095 0.000000011 0.000162753 4 1 -0.000008658 0.000000001 0.000003574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478109 RMS 0.000171629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266031 RMS 0.000130789 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-05 DEPred=-4.91D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 5.0454D-01 7.9640D-02 Trust test= 1.04D+00 RLast= 2.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04902 R2 -0.03314 0.05206 R3 0.02644 -0.01800 0.32015 R4 0.06315 -0.04268 -0.01894 0.15688 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00703 0.01150 -0.00507 -0.01248 -0.00356 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00753 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15201 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.15082583D-08 EMin= 3.02547470D-03 Quartic linear search produced a step of 0.02948. Iteration 1 RMS(Cart)= 0.00088567 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18096 0.00027 -0.00000 0.00000 0.00000 7.18096 R2 4.76507 0.00021 0.00056 -0.00044 0.00012 4.76519 R3 2.42706 0.00001 -0.00000 0.00003 0.00003 2.42709 R4 2.43492 0.00004 -0.00053 -0.00001 -0.00054 2.43438 A1 1.67466 -0.00001 0.00008 -0.00026 -0.00018 1.67447 A2 2.98784 0.00006 -0.00012 0.00181 0.00170 2.98954 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000886 0.001200 YES Predicted change in Energy=-5.328216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.8 -DE/DX = 0.0003 ! ! R2 R(1,3) 2.5216 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.2843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2885 -DE/DX = 0.0 ! ! A1 A(3,1,4) 95.9509 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.1905 -DE/DX = 0.0001 ! ! A3 L(1,3,2,4,-2) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821675 RMS(Int)= 0.00818455 Iteration 2 RMS(Cart)= 0.00001684 RMS(Int)= 0.00818455 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818455 Iteration 1 RMS(Cart)= 0.00269579 RMS(Int)= 0.00268716 Iteration 2 RMS(Cart)= 0.00088494 RMS(Int)= 0.00296875 Iteration 3 RMS(Cart)= 0.00029057 RMS(Int)= 0.00316718 Iteration 4 RMS(Cart)= 0.00009542 RMS(Int)= 0.00324126 Iteration 5 RMS(Cart)= 0.00003133 RMS(Int)= 0.00326645 Iteration 6 RMS(Cart)= 0.00001029 RMS(Int)= 0.00327482 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00327757 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327848 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008976 0.000001 -0.061137 2 17 0 0.013489 0.000001 3.758797 3 1 0 0.132389 -0.000001 2.466304 4 1 0 -1.291870 -0.000000 -0.122512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.820000 0.000000 3 H 2.531392 1.297950 0.000000 4 H 1.284361 4.094938 2.954739 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.3425050 1.9477205 1.9355728 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.8995616799 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.35D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001494 -0.000000 0.004396 Rot= 1.000000 -0.000000 -0.000600 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673322223 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000006305 -0.000000003 -0.000295134 2 17 0.000500606 -0.000000013 -0.005136075 3 1 -0.000495404 0.000000016 0.005436290 4 1 0.000001103 0.000000001 -0.000005081 ------------------------------------------------------------------- Cartesian Forces: Max 0.005436290 RMS 0.002170171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585107 RMS 0.001651640 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04902 R2 -0.03314 0.05206 R3 0.02644 -0.01800 0.32015 R4 0.06315 -0.04268 -0.01894 0.15688 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00703 0.01150 -0.00507 -0.01248 -0.00356 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00753 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15189 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01611673D-04 EMin= 3.02623731D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00678842 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 -0.00158 0.00000 0.00000 -0.00000 7.21875 R2 4.78364 0.00188 0.00000 0.01946 0.01946 4.80310 R3 2.42709 -0.00000 0.00000 -0.00008 -0.00008 2.42702 R4 2.45277 -0.00359 0.00000 -0.01861 -0.01860 2.43417 A1 1.67447 0.00001 0.00000 0.00190 0.00190 1.67638 A2 2.99398 0.00045 0.00000 -0.00384 -0.00384 2.99014 A3 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.014805 0.001800 NO RMS Displacement 0.006790 0.001200 NO Predicted change in Energy=-5.084435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.010095 0.000001 -0.063422 2 17 0 0.013286 0.000001 3.756506 3 1 0 0.134743 -0.000002 2.474139 4 1 0 -1.292902 -0.000000 -0.125771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.819999 0.000000 3 H 2.541691 1.288106 0.000000 4 H 1.284321 4.096119 2.966092 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.2585328 1.9475832 1.9354339 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.9370309640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.34D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001889 0.000001 -0.003856 Rot= 1.000000 0.000000 -0.000114 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673373388 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000000095 -0.000000005 -0.000330011 2 17 0.000002881 -0.000000008 0.000340585 3 1 -0.000001683 0.000000012 -0.000010948 4 1 -0.000001103 0.000000001 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340585 RMS 0.000136942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225339 RMS 0.000103959 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-05 DEPred=-5.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1786D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04924 R2 -0.03335 0.05227 R3 0.02646 -0.01801 0.32015 R4 0.06339 -0.04291 -0.01891 0.15694 A1 -0.00240 0.00189 0.00092 0.00321 0.01195 A2 -0.00698 0.01145 -0.00507 -0.01233 -0.00355 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00749 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15227 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02744733D-03 Quartic linear search produced a step of -0.00211. Iteration 1 RMS(Cart)= 0.00066231 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 0.00023 0.00000 0.00000 0.00000 7.21875 R2 4.80310 0.00010 -0.00004 -0.00025 -0.00029 4.80281 R3 2.42702 0.00000 0.00000 0.00000 0.00000 2.42702 R4 2.43417 0.00011 0.00004 -0.00000 0.00004 2.43420 A1 1.67638 -0.00000 -0.00000 0.00029 0.00028 1.67666 A2 2.99014 0.00003 0.00001 0.00105 0.00106 2.99120 A3 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-2.644297D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.82 -DE/DX = 0.0002 ! ! R2 R(1,3) 2.5417 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.2843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2881 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 96.0493 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.3227 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821160 RMS(Int)= 0.00818553 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00818553 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818553 Iteration 1 RMS(Cart)= 0.00269473 RMS(Int)= 0.00268809 Iteration 2 RMS(Cart)= 0.00088481 RMS(Int)= 0.00296981 Iteration 3 RMS(Cart)= 0.00029060 RMS(Int)= 0.00316838 Iteration 4 RMS(Cart)= 0.00009545 RMS(Int)= 0.00324253 Iteration 5 RMS(Cart)= 0.00003135 RMS(Int)= 0.00326776 Iteration 6 RMS(Cart)= 0.00001030 RMS(Int)= 0.00327614 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00327890 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327981 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.011269 0.000001 -0.070607 2 17 0 0.017251 0.000001 3.769287 3 1 0 0.133084 -0.000001 2.476608 4 1 0 -1.294035 -0.000000 -0.133837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.840000 0.000000 3 H 2.551302 1.297858 0.000000 4 H 1.284324 4.117505 2.975079 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.5378874 1.9273200 1.9154321 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.6507442169 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.37D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001637 -0.000000 0.004636 Rot= 1.000000 -0.000000 -0.000582 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673331988 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000005860 -0.000000004 -0.000161769 2 17 0.000488109 -0.000000015 -0.005282766 3 1 -0.000483352 0.000000018 0.005449715 4 1 0.000001104 0.000000001 -0.000005180 ------------------------------------------------------------------- Cartesian Forces: Max 0.005449715 RMS 0.002200476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003636202 RMS 0.001673923 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04924 R2 -0.03335 0.05227 R3 0.02646 -0.01801 0.32015 R4 0.06339 -0.04291 -0.01891 0.15694 A1 -0.00240 0.00189 0.00092 0.00321 0.01195 A2 -0.00698 0.01145 -0.00507 -0.01233 -0.00355 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00749 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15217 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01796172D-04 EMin= 3.02864452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00677153 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 -0.00168 0.00000 0.00000 -0.00000 7.25655 R2 4.82126 0.00184 0.00000 0.01936 0.01936 4.84063 R3 2.42702 -0.00000 0.00000 -0.00007 -0.00007 2.42695 R4 2.45260 -0.00364 0.00000 -0.01860 -0.01859 2.43400 A1 1.67666 0.00001 0.00000 0.00195 0.00195 1.67861 A2 2.99561 0.00043 0.00000 -0.00349 -0.00349 2.99212 A3 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.001603 0.000300 NO Maximum Displacement 0.014823 0.001800 NO RMS Displacement 0.006773 0.001200 NO Predicted change in Energy=-5.093596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.012378 0.000001 -0.072839 2 17 0 0.017191 0.000001 3.767047 3 1 0 0.135267 -0.000001 2.484452 4 1 0 -1.295048 -0.000000 -0.137208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.840000 0.000000 3 H 2.561550 1.288018 0.000000 4 H 1.284285 4.118881 2.986454 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.4779699 1.9271780 1.9152896 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.6883955863 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.36D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001864 0.000000 -0.003770 Rot= 1.000000 0.000000 -0.000129 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673383298 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000000316 -0.000000004 -0.000196519 2 17 0.000002285 -0.000000006 0.000202265 3 1 -0.000001162 0.000000009 -0.000005747 4 1 -0.000000807 0.000000001 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202265 RMS 0.000081431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134092 RMS 0.000061863 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-05 DEPred=-5.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1430D-02 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04932 R2 -0.03344 0.05236 R3 0.02647 -0.01802 0.32015 R4 0.06351 -0.04304 -0.01889 0.15708 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00693 0.01140 -0.00507 -0.01222 -0.00355 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15244 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02905823D-03 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.00051020 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25655 0.00013 0.00000 0.00000 0.00000 7.25655 R2 4.84063 0.00006 -0.00002 -0.00018 -0.00021 4.84042 R3 2.42695 0.00000 0.00000 0.00000 0.00000 2.42695 R4 2.43400 0.00007 0.00002 -0.00000 0.00002 2.43402 A1 1.67861 0.00000 -0.00000 0.00026 0.00026 1.67887 A2 2.99212 0.00002 0.00000 0.00077 0.00077 2.99289 A3 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000758 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.306069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.84 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.5615 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.2843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.288 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 96.1772 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.4359 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820633 RMS(Int)= 0.00818651 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00818650 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818650 Iteration 1 RMS(Cart)= 0.00269369 RMS(Int)= 0.00268909 Iteration 2 RMS(Cart)= 0.00088469 RMS(Int)= 0.00297095 Iteration 3 RMS(Cart)= 0.00029063 RMS(Int)= 0.00316967 Iteration 4 RMS(Cart)= 0.00009548 RMS(Int)= 0.00324389 Iteration 5 RMS(Cart)= 0.00003137 RMS(Int)= 0.00326915 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00327754 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328031 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328122 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.013568 0.000000 -0.080061 2 17 0 0.021026 0.000001 3.779783 3 1 0 0.133776 -0.000001 2.486925 4 1 0 -1.296202 -0.000000 -0.145195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.860000 0.000000 3 H 2.571211 1.297766 0.000000 4 H 1.284287 4.140115 2.995479 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.7406390 1.9072366 1.8956020 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.4046404252 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001625 -0.000000 0.004570 Rot= 1.000000 -0.000000 -0.000562 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673336948 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000005203 -0.000000003 -0.000040062 2 17 0.000474818 -0.000000011 -0.005417361 3 1 -0.000470778 0.000000013 0.005462528 4 1 0.000001164 0.000000001 -0.000005106 ------------------------------------------------------------------- Cartesian Forces: Max 0.005462528 RMS 0.002229270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003683080 RMS 0.001695098 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04932 R2 -0.03344 0.05236 R3 0.02647 -0.01802 0.32015 R4 0.06351 -0.04304 -0.01889 0.15708 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00693 0.01140 -0.00507 -0.01222 -0.00355 A3 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15234 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02065291D-04 EMin= 3.03063464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676219 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.29434 -0.00176 0.00000 0.00000 -0.00000 7.29434 R2 4.85889 0.00181 0.00000 0.01943 0.01943 4.87832 R3 2.42695 -0.00000 0.00000 -0.00007 -0.00007 2.42688 R4 2.45242 -0.00368 0.00000 -0.01861 -0.01860 2.43382 A1 1.67887 0.00001 0.00000 0.00183 0.00183 1.68070 A2 2.99727 0.00042 0.00000 -0.00377 -0.00377 2.99350 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.014760 0.001800 NO RMS Displacement 0.006763 0.001200 NO Predicted change in Energy=-5.107065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.014668 0.000000 -0.082352 2 17 0 0.020803 0.000001 3.777485 3 1 0 0.136113 -0.000001 2.494736 4 1 0 -1.297216 -0.000000 -0.148417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.859999 0.000000 3 H 2.581494 1.287922 0.000000 4 H 1.284249 4.141242 3.006774 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.6617414 1.9071033 1.8954674 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.4426425290 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.37D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001851 -0.000000 -0.003866 Rot= 1.000000 -0.000000 -0.000108 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673388395 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000000810 -0.000000002 -0.000074764 2 17 0.000001434 -0.000000003 0.000080201 3 1 -0.000001166 0.000000005 -0.000005368 4 1 -0.000001078 0.000000000 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080201 RMS 0.000031696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052212 RMS 0.000024138 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.14D-05 DEPred=-5.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1676D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04940 R2 -0.03351 0.05244 R3 0.02648 -0.01804 0.32015 R4 0.06363 -0.04316 -0.01886 0.15724 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00688 0.01136 -0.00508 -0.01211 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00744 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15261 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03066844D-03 Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.00050672 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.29434 0.00005 0.00000 0.00000 0.00000 7.29434 R2 4.87832 0.00002 -0.00002 -0.00018 -0.00020 4.87812 R3 2.42688 0.00000 0.00000 0.00000 0.00000 2.42688 R4 2.43382 0.00003 0.00002 -0.00000 0.00002 2.43384 A1 1.68070 0.00000 -0.00000 0.00027 0.00027 1.68097 A2 2.99350 0.00001 0.00000 0.00076 0.00076 2.99426 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-1.196286D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.86 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.5815 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2879 -DE/DX = 0.0 ! ! A1 A(3,1,4) 96.2972 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.5149 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820229 RMS(Int)= 0.00818730 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00818729 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00818729 Iteration 1 RMS(Cart)= 0.00269285 RMS(Int)= 0.00268982 Iteration 2 RMS(Cart)= 0.00088457 RMS(Int)= 0.00297178 Iteration 3 RMS(Cart)= 0.00029064 RMS(Int)= 0.00317061 Iteration 4 RMS(Cart)= 0.00009550 RMS(Int)= 0.00324489 Iteration 5 RMS(Cart)= 0.00003138 RMS(Int)= 0.00327017 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00327857 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328134 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328226 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.015865 0.000000 -0.089575 2 17 0 0.024636 0.000000 3.790213 3 1 0 0.134637 -0.000001 2.497213 4 1 0 -1.298376 -0.000000 -0.156399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.880000 0.000000 3 H 2.591162 1.297671 0.000000 4 H 1.284251 4.162464 3.015822 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.9246297 1.8874728 1.8760840 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.1613164401 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.40D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001592 -0.000000 0.004564 Rot= 1.000000 -0.000000 -0.000556 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673337528 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000004283 -0.000000001 0.000070932 2 17 0.000462681 -0.000000006 -0.005540139 3 1 -0.000459712 0.000000008 0.005474225 4 1 0.000001314 0.000000000 -0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.005540139 RMS 0.002256302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726038 RMS 0.001715048 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04940 R2 -0.03351 0.05244 R3 0.02648 -0.01804 0.32015 R4 0.06363 -0.04316 -0.01886 0.15724 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00688 0.01136 -0.00508 -0.01211 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00744 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15251 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02298139D-04 EMin= 3.03255317D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675841 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00184 0.00000 0.00000 -0.00000 7.33214 R2 4.89659 0.00177 0.00000 0.01943 0.01943 4.91602 R3 2.42688 -0.00000 0.00000 -0.00007 -0.00007 2.42681 R4 2.45224 -0.00373 0.00000 -0.01861 -0.01861 2.43364 A1 1.68097 0.00001 0.00000 0.00181 0.00181 1.68278 A2 2.99861 0.00041 0.00000 -0.00377 -0.00377 2.99483 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002829 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.014748 0.001800 NO RMS Displacement 0.006760 0.001200 NO Predicted change in Energy=-5.118695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.016960 0.000000 -0.091870 2 17 0 0.024389 0.000000 3.787909 3 1 0 0.136988 -0.000000 2.505017 4 1 0 -1.299386 -0.000000 -0.159605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.879999 0.000000 3 H 2.601446 1.287824 0.000000 4 H 1.284214 4.163562 3.027108 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.8458780 1.8873414 1.8759513 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.1995798258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.39D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001840 -0.000000 -0.003873 Rot= 1.000000 -0.000000 -0.000104 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673389095 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000001633 -0.000000001 0.000036235 2 17 0.000000089 -0.000000001 -0.000031120 3 1 -0.000000852 0.000000002 -0.000005034 4 1 -0.000000870 0.000000000 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036235 RMS 0.000013877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022491 RMS 0.000010480 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-05 DEPred=-5.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D-01 8.1688D-02 Trust test= 1.01D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04947 R2 -0.03359 0.05251 R3 0.02650 -0.01805 0.32015 R4 0.06374 -0.04327 -0.01883 0.15740 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00685 0.01132 -0.00508 -0.01203 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00742 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15279 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03204270D-03 Quartic linear search produced a step of -0.00096. Iteration 1 RMS(Cart)= 0.00039399 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00002 0.00000 0.00000 0.00000 7.33214 R2 4.91602 -0.00001 -0.00002 -0.00014 -0.00016 4.91586 R3 2.42681 0.00000 0.00000 0.00000 0.00000 2.42682 R4 2.43364 -0.00001 0.00002 -0.00000 0.00002 2.43365 A1 1.68278 0.00000 -0.00000 0.00021 0.00021 1.68298 A2 2.99483 -0.00000 0.00000 0.00059 0.00059 2.99543 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-6.778536D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.88 -DE/DX = 0.0 ! ! R2 R(1,3) 2.6014 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2878 -DE/DX = 0.0 ! ! A1 A(3,1,4) 96.416 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.5914 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819895 RMS(Int)= 0.00818791 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00818790 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00818790 Iteration 1 RMS(Cart)= 0.00269215 RMS(Int)= 0.00269040 Iteration 2 RMS(Cart)= 0.00088447 RMS(Int)= 0.00297244 Iteration 3 RMS(Cart)= 0.00029065 RMS(Int)= 0.00317136 Iteration 4 RMS(Cart)= 0.00009552 RMS(Int)= 0.00324569 Iteration 5 RMS(Cart)= 0.00003139 RMS(Int)= 0.00327099 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00327940 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328217 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328308 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.018159 0.000000 -0.099127 2 17 0 0.028135 0.000000 3.800598 3 1 0 0.135608 -0.000000 2.507480 4 1 0 -1.300553 -0.000000 -0.167499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.900000 0.000000 3 H 2.611139 1.297576 0.000000 4 H 1.284216 4.184639 3.036128 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.0973152 1.8680192 1.8568694 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.9206987285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.41D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001558 -0.000000 0.004505 Rot= 1.000000 -0.000000 -0.000540 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673334112 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000003065 -0.000000001 0.000171928 2 17 0.000451162 -0.000000003 -0.005652144 3 1 -0.000449472 0.000000003 0.005485178 4 1 0.000001375 0.000000000 -0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652144 RMS 0.002281613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003765403 RMS 0.001733770 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04947 R2 -0.03359 0.05251 R3 0.02650 -0.01805 0.32015 R4 0.06374 -0.04327 -0.01883 0.15740 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00685 0.01132 -0.00508 -0.01203 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00742 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15270 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02511926D-04 EMin= 3.03411796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675539 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36993 -0.00191 0.00000 0.00000 -0.00000 7.36993 R2 4.93434 0.00174 0.00000 0.01945 0.01945 4.95379 R3 2.42682 -0.00000 0.00000 -0.00007 -0.00007 2.42675 R4 2.45206 -0.00377 0.00000 -0.01862 -0.01861 2.43345 A1 1.68298 0.00001 0.00000 0.00177 0.00177 1.68475 A2 2.99975 0.00040 0.00000 -0.00384 -0.00384 2.99591 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002833 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.014725 0.001800 NO RMS Displacement 0.006756 0.001200 NO Predicted change in Energy=-5.129376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.019248 0.000000 -0.101438 2 17 0 0.027834 0.000000 3.798277 3 1 0 0.138007 -0.000000 2.515272 4 1 0 -1.301561 -0.000000 -0.170660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.899999 0.000000 3 H 2.621431 1.287727 0.000000 4 H 1.284180 4.185661 3.047390 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.0137862 1.8678911 1.8567399 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.9592293058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.40D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001830 -0.000000 -0.003899 Rot= 1.000000 -0.000000 -0.000097 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673385790 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000002864 -0.000000000 0.000137259 2 17 -0.000001396 -0.000000000 -0.000132522 3 1 -0.000000635 0.000000000 -0.000004625 4 1 -0.000000833 0.000000000 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137259 RMS 0.000055102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090490 RMS 0.000041758 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-05 DEPred=-5.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1752D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04953 R2 -0.03365 0.05258 R3 0.02651 -0.01806 0.32015 R4 0.06385 -0.04338 -0.01880 0.15757 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00682 0.01130 -0.00508 -0.01197 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00741 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15297 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03315620D-03 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.00031042 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.36993 -0.00009 0.00000 0.00000 0.00000 7.36993 R2 4.95379 -0.00005 -0.00002 -0.00011 -0.00013 4.95366 R3 2.42675 0.00000 0.00000 0.00000 0.00000 2.42675 R4 2.43345 -0.00004 0.00002 -0.00000 0.00002 2.43347 A1 1.68475 0.00000 -0.00000 0.00017 0.00016 1.68492 A2 2.99591 -0.00001 0.00000 0.00046 0.00047 2.99637 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-3.458328D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.9 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.6214 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2877 -DE/DX = 0.0 ! ! A1 A(3,1,4) 96.5291 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.6529 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819639 RMS(Int)= 0.00818834 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00818834 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00818834 Iteration 1 RMS(Cart)= 0.00269158 RMS(Int)= 0.00269082 Iteration 2 RMS(Cart)= 0.00088438 RMS(Int)= 0.00297292 Iteration 3 RMS(Cart)= 0.00029065 RMS(Int)= 0.00317190 Iteration 4 RMS(Cart)= 0.00009553 RMS(Int)= 0.00324626 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00327157 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00327999 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328276 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328367 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.020450 0.000000 -0.108720 2 17 0 0.031519 0.000000 3.810936 3 1 0 0.136697 -0.000000 2.517726 4 1 0 -1.302734 -0.000000 -0.178490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.920000 0.000000 3 H 2.631143 1.297480 0.000000 4 H 1.284182 4.206632 3.056394 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.2569438 1.8488697 1.8379522 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.6827433921 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.43D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001525 -0.000000 0.004461 Rot= 1.000000 -0.000000 -0.000528 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673327067 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000001675 -0.000000000 0.000263589 2 17 0.000440426 -0.000000001 -0.005753953 3 1 -0.000440184 0.000000001 0.005495295 4 1 0.000001433 0.000000000 -0.000004931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005753953 RMS 0.002305130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801345 RMS 0.001751205 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04953 R2 -0.03365 0.05258 R3 0.02651 -0.01806 0.32015 R4 0.06385 -0.04338 -0.01880 0.15757 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00682 0.01130 -0.00508 -0.01197 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00741 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15289 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02703171D-04 EMin= 3.03535792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675399 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.40773 -0.00198 0.00000 0.00000 -0.00000 7.40773 R2 4.97214 0.00172 0.00000 0.01946 0.01946 4.99160 R3 2.42675 -0.00000 0.00000 -0.00007 -0.00007 2.42669 R4 2.45188 -0.00380 0.00000 -0.01862 -0.01862 2.43327 A1 1.68492 0.00001 0.00000 0.00174 0.00174 1.68665 A2 3.00068 0.00039 0.00000 -0.00389 -0.00389 2.99679 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.014708 0.001800 NO RMS Displacement 0.006755 0.001200 NO Predicted change in Energy=-5.138928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.021535 -0.000000 -0.111040 2 17 0 0.031174 -0.000000 3.808605 3 1 0 0.139133 0.000000 2.525509 4 1 0 -1.303740 0.000000 -0.181622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.919999 0.000000 3 H 2.641441 1.287629 0.000000 4 H 1.284147 4.207601 3.067644 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.1700580 1.8487442 1.8378252 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.7215225775 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.42D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001822 -0.000000 -0.003916 Rot= 1.000000 -0.000000 -0.000091 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673378844 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000004191 0.000000000 0.000228984 2 17 -0.000003042 0.000000000 -0.000224551 3 1 -0.000000405 -0.000000000 -0.000004290 4 1 -0.000000745 -0.000000000 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228984 RMS 0.000092603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152216 RMS 0.000070218 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-05 DEPred=-5.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1795D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04959 R2 -0.03371 0.05264 R3 0.02652 -0.01807 0.32015 R4 0.06395 -0.04348 -0.01878 0.15774 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01194 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00740 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15317 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03399524D-03 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00022610 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.40773 -0.00015 0.00000 0.00000 0.00000 7.40773 R2 4.99160 -0.00008 -0.00002 -0.00008 -0.00009 4.99151 R3 2.42669 0.00000 0.00000 0.00000 0.00000 2.42669 R4 2.43327 -0.00007 0.00001 -0.00000 0.00001 2.43328 A1 1.68665 0.00000 -0.00000 0.00012 0.00012 1.68677 A2 2.99679 -0.00002 0.00000 0.00033 0.00034 2.99713 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.881247D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.92 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.6414 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2876 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 96.638 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7033 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819451 RMS(Int)= 0.00818863 Iteration 2 RMS(Cart)= 0.00001689 RMS(Int)= 0.00818862 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00818862 Iteration 1 RMS(Cart)= 0.00269114 RMS(Int)= 0.00269109 Iteration 2 RMS(Cart)= 0.00088430 RMS(Int)= 0.00297323 Iteration 3 RMS(Cart)= 0.00029064 RMS(Int)= 0.00317225 Iteration 4 RMS(Cart)= 0.00009553 RMS(Int)= 0.00324663 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00327195 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328037 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328315 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328406 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.022739 0.000000 -0.118346 2 17 0 0.034798 -0.000000 3.821233 3 1 0 0.137893 0.000000 2.527953 4 1 0 -1.304920 -0.000000 -0.189388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.940000 0.000000 3 H 2.651170 1.297383 0.000000 4 H 1.284148 4.228467 3.076631 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.4049312 1.8300172 1.8193257 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.4473963259 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.44D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001493 0.000000 0.004418 Rot= 1.000000 0.000000 -0.000515 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673316731 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000000146 0.000000000 0.000346612 2 17 0.000430414 0.000000001 -0.005846309 3 1 -0.000431737 -0.000000001 0.005504617 4 1 0.000001470 -0.000000000 -0.000004919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005846309 RMS 0.002326871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003834090 RMS 0.001767355 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04959 R2 -0.03371 0.05264 R3 0.02652 -0.01807 0.32015 R4 0.06395 -0.04348 -0.01878 0.15774 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01194 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00740 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15308 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02871987D-04 EMin= 3.03625900D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675404 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00204 0.00000 0.00000 -0.00000 7.44552 R2 5.00999 0.00169 0.00000 0.01947 0.01947 5.02946 R3 2.42669 -0.00000 0.00000 -0.00006 -0.00006 2.42662 R4 2.45170 -0.00383 0.00000 -0.01862 -0.01862 2.43308 A1 1.68677 0.00001 0.00000 0.00171 0.00171 1.68848 A2 3.00142 0.00038 0.00000 -0.00394 -0.00394 2.99748 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.014693 0.001800 NO RMS Displacement 0.006755 0.001200 NO Predicted change in Energy=-5.147358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.023821 -0.000000 -0.120676 2 17 0 0.034413 -0.000000 3.818893 3 1 0 0.140366 0.000000 2.535728 4 1 0 -1.305925 0.000000 -0.192494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.939999 0.000000 3 H 2.661474 1.287532 0.000000 4 H 1.284114 4.229389 3.087872 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.3145314 1.8298941 1.8192009 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.4864118111 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.43D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001816 -0.000000 -0.003931 Rot= 1.000000 -0.000000 -0.000085 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673368596 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000005661 0.000000000 0.000312171 2 17 -0.000004774 0.000000000 -0.000307976 3 1 -0.000000207 -0.000000001 -0.000004002 4 1 -0.000000681 -0.000000000 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312171 RMS 0.000126614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208176 RMS 0.000096026 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.19D-05 DEPred=-5.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1835D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04965 R2 -0.03377 0.05270 R3 0.02653 -0.01808 0.32015 R4 0.06405 -0.04358 -0.01876 0.15791 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01192 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15337 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03457416D-03 Quartic linear search produced a step of -0.00073. Iteration 1 RMS(Cart)= 0.00015942 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00021 0.00000 0.00000 0.00000 7.44552 R2 5.02946 -0.00010 -0.00001 -0.00005 -0.00007 5.02939 R3 2.42662 0.00000 0.00000 0.00000 0.00000 2.42663 R4 2.43308 -0.00010 0.00001 -0.00000 0.00001 2.43310 A1 1.68848 0.00000 -0.00000 0.00009 0.00009 1.68857 A2 2.99748 -0.00002 0.00000 0.00023 0.00023 2.99771 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.026554D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.94 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.6615 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2875 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 96.7429 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7429 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819321 RMS(Int)= 0.00818879 Iteration 2 RMS(Cart)= 0.00001696 RMS(Int)= 0.00818878 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00818878 Iteration 1 RMS(Cart)= 0.00269080 RMS(Int)= 0.00269124 Iteration 2 RMS(Cart)= 0.00088422 RMS(Int)= 0.00297339 Iteration 3 RMS(Cart)= 0.00029063 RMS(Int)= 0.00317244 Iteration 4 RMS(Cart)= 0.00009553 RMS(Int)= 0.00324683 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00327216 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328058 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328335 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328427 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.025028 -0.000000 -0.128000 2 17 0 0.037989 -0.000000 3.831499 3 1 0 0.139182 0.000000 2.538166 4 1 0 -1.307112 0.000000 -0.200213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.960000 0.000000 3 H 2.671218 1.297285 0.000000 4 H 1.284116 4.250176 3.096851 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.5431578 1.8114548 1.8009831 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.2146011000 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.46D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001463 0.000000 0.004386 Rot= 1.000000 0.000000 -0.000504 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673303413 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000001470 0.000000000 0.000421723 2 17 0.000421047 0.000000001 -0.005929976 3 1 -0.000424020 -0.000000001 0.005513178 4 1 0.000001503 -0.000000000 -0.000004926 ------------------------------------------------------------------- Cartesian Forces: Max 0.005929976 RMS 0.002346890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003863873 RMS 0.001782252 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04965 R2 -0.03377 0.05270 R3 0.02653 -0.01808 0.32015 R4 0.06405 -0.04358 -0.01876 0.15791 A1 -0.00240 0.00190 0.00092 0.00320 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01192 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15329 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03018612D-04 EMin= 3.03686035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675642 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00209 0.00000 0.00000 -0.00000 7.48331 R2 5.04787 0.00167 0.00000 0.01947 0.01948 5.06735 R3 2.42663 -0.00000 0.00000 -0.00006 -0.00006 2.42657 R4 2.45151 -0.00386 0.00000 -0.01862 -0.01862 2.43290 A1 1.68857 0.00001 0.00000 0.00169 0.00169 1.69027 A2 3.00200 0.00038 0.00000 -0.00399 -0.00398 2.99801 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.001619 0.000300 NO Maximum Displacement 0.014683 0.001800 NO RMS Displacement 0.006757 0.001200 NO Predicted change in Energy=-5.154678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.026109 -0.000000 -0.130335 2 17 0 0.037568 -0.000000 3.829153 3 1 0 0.141689 0.000000 2.545936 4 1 0 -1.308117 0.000000 -0.203302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.959999 0.000000 3 H 2.681525 1.287434 0.000000 4 H 1.284083 4.251066 3.108094 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.4498926 1.8113336 1.8008601 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.2538365776 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.45D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001812 -0.000000 -0.003939 Rot= 1.000000 -0.000000 -0.000080 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673355353 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000007217 0.000000000 0.000387532 2 17 -0.000006558 0.000000000 -0.000383553 3 1 -0.000000048 -0.000000001 -0.000003746 4 1 -0.000000612 -0.000000000 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387532 RMS 0.000157428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258874 RMS 0.000119409 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.19D-05 DEPred=-5.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1867D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04969 R2 -0.03382 0.05275 R3 0.02654 -0.01809 0.32015 R4 0.06414 -0.04368 -0.01873 0.15809 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01192 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15358 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03491991D-03 Quartic linear search produced a step of -0.00067. Iteration 1 RMS(Cart)= 0.00010397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.48331 -0.00026 0.00000 0.00000 0.00000 7.48332 R2 5.06735 -0.00013 -0.00001 -0.00003 -0.00005 5.06730 R3 2.42657 0.00000 0.00000 0.00000 0.00000 2.42657 R4 2.43290 -0.00012 0.00001 -0.00000 0.00001 2.43291 A1 1.69027 0.00000 -0.00000 0.00007 0.00007 1.69033 A2 2.99801 -0.00003 0.00000 0.00014 0.00015 2.99816 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.308727D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.96 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.6815 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2874 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 96.8452 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7735 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819240 RMS(Int)= 0.00818884 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00818883 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00818883 Iteration 1 RMS(Cart)= 0.00269056 RMS(Int)= 0.00269128 Iteration 2 RMS(Cart)= 0.00088415 RMS(Int)= 0.00297344 Iteration 3 RMS(Cart)= 0.00029061 RMS(Int)= 0.00317250 Iteration 4 RMS(Cart)= 0.00009553 RMS(Int)= 0.00324689 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00327222 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328064 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328342 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328433 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.027318 -0.000000 -0.137673 2 17 0 0.041108 -0.000000 3.841739 3 1 0 0.140551 0.000000 2.548368 4 1 0 -1.309308 0.000000 -0.210983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.980000 0.000000 3 H 2.691281 1.297188 0.000000 4 H 1.284084 4.271788 3.117067 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.6736419 1.7931757 1.7829179 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.9843030656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.47D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001433 0.000000 0.004359 Rot= 1.000000 0.000000 -0.000495 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673287394 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000003148 0.000000000 0.000489617 2 17 0.000412240 0.000000001 -0.006005731 3 1 -0.000416920 -0.000000001 0.005521053 4 1 0.000001532 -0.000000000 -0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005731 RMS 0.002365276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890947 RMS 0.001795956 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04969 R2 -0.03382 0.05275 R3 0.02654 -0.01809 0.32015 R4 0.06414 -0.04368 -0.01873 0.15809 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00680 0.01128 -0.00509 -0.01192 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15350 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03144868D-04 EMin= 3.03719854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676013 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.52111 -0.00214 0.00000 0.00000 -0.00000 7.52111 R2 5.08578 0.00165 0.00000 0.01948 0.01949 5.10527 R3 2.42657 -0.00000 0.00000 -0.00006 -0.00006 2.42651 R4 2.45133 -0.00389 0.00000 -0.01862 -0.01861 2.43272 A1 1.69033 0.00001 0.00000 0.00168 0.00168 1.69202 A2 3.00244 0.00037 0.00000 -0.00403 -0.00403 2.99842 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002848 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.014674 0.001800 NO RMS Displacement 0.006761 0.001200 NO Predicted change in Energy=-5.160979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.028399 -0.000000 -0.140011 2 17 0 0.040654 -0.000000 3.839390 3 1 0 0.143091 0.000000 2.556133 4 1 0 -1.310314 0.000000 -0.214061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.979999 0.000000 3 H 2.701592 1.287338 0.000000 4 H 1.284052 4.272654 3.128317 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.5777484 1.7930561 1.7827966 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.0237462195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.46D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001811 0.000000 -0.003944 Rot= 1.000000 0.000000 -0.000076 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673339400 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000008840 0.000000000 0.000455740 2 17 -0.000008362 0.000000000 -0.000452006 3 1 0.000000071 -0.000000000 -0.000003479 4 1 -0.000000549 -0.000000000 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455740 RMS 0.000185331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304784 RMS 0.000140584 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-05 DEPred=-5.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1894D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03386 0.05280 R3 0.02655 -0.01810 0.32015 R4 0.06422 -0.04378 -0.01871 0.15827 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00680 0.01129 -0.00509 -0.01193 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00530 0.01362 0.15379 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03505716D-03 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.00005692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.52111 -0.00030 0.00000 0.00000 0.00000 7.52111 R2 5.10527 -0.00015 -0.00001 -0.00002 -0.00003 5.10524 R3 2.42651 0.00000 0.00000 0.00000 0.00000 2.42651 R4 2.43272 -0.00015 0.00001 -0.00000 0.00001 2.43273 A1 1.69202 0.00000 -0.00000 0.00004 0.00004 1.69206 A2 2.99842 -0.00004 0.00000 0.00007 0.00007 2.99849 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.255123D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.98 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.7016 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2873 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 96.9455 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7965 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819199 RMS(Int)= 0.00818880 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00818879 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00818879 Iteration 1 RMS(Cart)= 0.00269039 RMS(Int)= 0.00269124 Iteration 2 RMS(Cart)= 0.00088408 RMS(Int)= 0.00297340 Iteration 3 RMS(Cart)= 0.00029059 RMS(Int)= 0.00317244 Iteration 4 RMS(Cart)= 0.00009552 RMS(Int)= 0.00324683 Iteration 5 RMS(Cart)= 0.00003140 RMS(Int)= 0.00327216 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328058 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328336 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328427 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.029611 0.000000 -0.147361 2 17 0 0.044164 -0.000000 3.851959 3 1 0 0.141989 0.000000 2.558561 4 1 0 -1.311511 0.000000 -0.221708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.000000 0.000000 3 H 2.711358 1.297091 0.000000 4 H 1.284054 4.293322 3.137285 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.7976559 1.7751738 1.7651243 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.7564541645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.48D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001403 0.000000 0.004336 Rot= 1.000000 0.000000 -0.000487 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673268931 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000004860 0.000000000 0.000550902 2 17 0.000403937 0.000000001 -0.006074277 3 1 -0.000410353 -0.000000001 0.005528325 4 1 0.000001555 -0.000000000 -0.000004949 ------------------------------------------------------------------- Cartesian Forces: Max 0.006074277 RMS 0.002382126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915552 RMS 0.001808534 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03386 0.05280 R3 0.02655 -0.01810 0.32015 R4 0.06422 -0.04378 -0.01871 0.15827 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00680 0.01129 -0.00509 -0.01193 -0.00355 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15371 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03253935D-04 EMin= 3.03730462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676421 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00218 0.00000 0.00000 -0.00000 7.55890 R2 5.12372 0.00163 0.00000 0.01949 0.01949 5.14322 R3 2.42651 -0.00000 0.00000 -0.00006 -0.00006 2.42645 R4 2.45115 -0.00392 0.00000 -0.01861 -0.01861 2.43254 A1 1.69206 0.00001 0.00000 0.00167 0.00167 1.69373 A2 3.00277 0.00037 0.00000 -0.00407 -0.00407 2.99870 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002852 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.014666 0.001800 NO RMS Displacement 0.006765 0.001200 NO Predicted change in Energy=-5.166421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.030691 0.000000 -0.149701 2 17 0 0.043677 -0.000000 3.849607 3 1 0 0.144564 0.000000 2.566323 4 1 0 -1.312517 -0.000000 -0.224776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 3.999999 0.000000 3 H 2.721672 1.287244 0.000000 4 H 1.284023 4.294165 3.148542 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.6989709 1.7750557 1.7650044 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.7960968291 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.48D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001810 0.000000 -0.003948 Rot= 1.000000 0.000000 -0.000072 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673320994 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000010505 0.000000000 0.000517378 2 17 -0.000010170 0.000000000 -0.000513931 3 1 0.000000166 -0.000000000 -0.000003179 4 1 -0.000000500 -0.000000000 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517378 RMS 0.000210561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346299 RMS 0.000159731 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-05 DEPred=-5.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1918D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04976 R2 -0.03390 0.05285 R3 0.02656 -0.01811 0.32015 R4 0.06430 -0.04387 -0.01869 0.15844 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00682 0.01130 -0.00510 -0.01196 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00530 0.01362 0.15401 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03500815D-03 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00035 0.00000 0.00000 0.00000 7.55890 R2 5.14322 -0.00017 -0.00001 -0.00000 -0.00001 5.14320 R3 2.42645 0.00000 0.00000 0.00000 0.00000 2.42645 R4 2.43254 -0.00017 0.00001 0.00000 0.00001 2.43255 A1 1.69373 0.00000 -0.00000 0.00002 0.00002 1.69376 A2 2.99870 -0.00004 0.00000 0.00001 0.00001 2.99871 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-3.987609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.7217 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2872 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.0439 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8129 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819195 RMS(Int)= 0.00818868 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00818867 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00818867 Iteration 1 RMS(Cart)= 0.00269028 RMS(Int)= 0.00269111 Iteration 2 RMS(Cart)= 0.00088402 RMS(Int)= 0.00297326 Iteration 3 RMS(Cart)= 0.00029056 RMS(Int)= 0.00317228 Iteration 4 RMS(Cart)= 0.00009551 RMS(Int)= 0.00324667 Iteration 5 RMS(Cart)= 0.00003139 RMS(Int)= 0.00327199 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328041 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328318 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00328410 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.031905 0.000000 -0.157062 2 17 0 0.047164 -0.000000 3.862160 3 1 0 0.143491 0.000000 2.568747 4 1 0 -1.313718 -0.000000 -0.232394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.020000 0.000000 3 H 2.731446 1.296995 0.000000 4 H 1.284024 4.314786 3.157507 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.9159127 1.7574431 1.7475965 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.5310109497 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.50D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001373 0.000000 0.004316 Rot= 1.000000 0.000000 -0.000479 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673248261 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000006586 0.000000000 0.000606067 2 17 0.000396106 0.000000000 -0.006136192 3 1 -0.000404265 -0.000000000 0.005535073 4 1 0.000001573 -0.000000000 -0.000004948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006136192 RMS 0.002397527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937891 RMS 0.001820045 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04976 R2 -0.03390 0.05285 R3 0.02656 -0.01811 0.32015 R4 0.06430 -0.04387 -0.01869 0.15844 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00682 0.01130 -0.00510 -0.01196 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00739 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15393 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03349315D-04 EMin= 3.03720411D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676811 RMS(Int)= 0.00000849 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00222 0.00000 0.00000 -0.00000 7.59670 R2 5.16168 0.00162 0.00000 0.01949 0.01950 5.18118 R3 2.42645 -0.00000 0.00000 -0.00006 -0.00006 2.42640 R4 2.45097 -0.00394 0.00000 -0.01861 -0.01861 2.43236 A1 1.69376 0.00001 0.00000 0.00166 0.00166 1.69542 A2 3.00300 0.00036 0.00000 -0.00412 -0.00412 2.99888 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002855 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.014657 0.001800 NO RMS Displacement 0.006769 0.001200 NO Predicted change in Energy=-5.171179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.032986 0.000000 -0.159406 2 17 0 0.046642 -0.000000 3.859805 3 1 0 0.146101 0.000000 2.576503 4 1 0 -1.314725 -0.000000 -0.235450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.019999 0.000000 3 H 2.741764 1.287150 0.000000 4 H 1.283994 4.315603 3.168769 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.8139135 1.7573267 1.7474782 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.5708481881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.49D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001809 0.000000 -0.003954 Rot= 1.000000 0.000000 -0.000067 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673300375 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000012170 0.000000000 0.000572859 2 17 -0.000011970 0.000000000 -0.000569788 3 1 0.000000253 -0.000000000 -0.000002840 4 1 -0.000000453 -0.000000000 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572859 RMS 0.000233296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383729 RMS 0.000176993 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-05 DEPred=-5.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1944D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04980 R2 -0.03394 0.05289 R3 0.02657 -0.01812 0.32015 R4 0.06437 -0.04396 -0.01867 0.15862 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00683 0.01132 -0.00510 -0.01200 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00740 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15422 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03476322D-03 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00038 0.00000 0.00000 0.00000 7.59670 R2 5.18118 -0.00019 -0.00001 0.00001 0.00001 5.18119 R3 2.42640 0.00000 0.00000 0.00000 0.00000 2.42640 R4 2.43236 -0.00019 0.00001 0.00000 0.00001 2.43237 A1 1.69542 0.00000 -0.00000 -0.00001 -0.00001 1.69541 A2 2.99888 -0.00004 0.00000 -0.00006 -0.00006 2.99882 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-4.571799D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.02 -DE/DX = -0.0004 ! ! R2 R(1,3) 2.7418 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2871 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.1404 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8231 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819232 RMS(Int)= 0.00818847 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00818846 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00818846 Iteration 1 RMS(Cart)= 0.00269025 RMS(Int)= 0.00269090 Iteration 2 RMS(Cart)= 0.00088396 RMS(Int)= 0.00297301 Iteration 3 RMS(Cart)= 0.00029052 RMS(Int)= 0.00317201 Iteration 4 RMS(Cart)= 0.00009549 RMS(Int)= 0.00324638 Iteration 5 RMS(Cart)= 0.00003139 RMS(Int)= 0.00327170 Iteration 6 RMS(Cart)= 0.00001032 RMS(Int)= 0.00328011 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328289 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328380 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.034200 0.000000 -0.166780 2 17 0 0.050101 -0.000000 3.872340 3 1 0 0.145060 0.000000 2.578921 4 1 0 -1.315929 -0.000000 -0.243029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.040000 0.000000 3 H 2.751546 1.296900 0.000000 4 H 1.283995 4.336162 3.177718 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.0268150 1.7399787 1.7303298 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.3079434868 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.51D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001341 0.000000 0.004290 Rot= 1.000000 0.000000 -0.000471 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673225607 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000008311 0.000000000 0.000655530 2 17 0.000388828 0.000000000 -0.006191897 3 1 -0.000398704 -0.000000000 0.005541312 4 1 0.000001565 -0.000000000 -0.000004944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191897 RMS 0.002411529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003958114 RMS 0.001830528 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04980 R2 -0.03394 0.05289 R3 0.02657 -0.01812 0.32015 R4 0.06437 -0.04396 -0.01867 0.15862 A1 -0.00240 0.00190 0.00092 0.00321 0.01195 A2 -0.00683 0.01132 -0.00510 -0.01200 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00740 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15414 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03432184D-04 EMin= 3.03687563D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00677036 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.63449 -0.00226 0.00000 0.00000 -0.00000 7.63449 R2 5.19967 0.00160 0.00000 0.01950 0.01951 5.21918 R3 2.42640 -0.00000 0.00000 -0.00006 -0.00006 2.42634 R4 2.45079 -0.00396 0.00000 -0.01860 -0.01860 2.43219 A1 1.69541 0.00001 0.00000 0.00164 0.00164 1.69706 A2 3.00311 0.00036 0.00000 -0.00417 -0.00417 2.99894 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002859 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.014644 0.001800 NO RMS Displacement 0.006771 0.001200 NO Predicted change in Energy=-5.175311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.035279 0.000000 -0.169130 2 17 0 0.049541 -0.000000 3.869978 3 1 0 0.147707 0.000000 2.586670 4 1 0 -1.316937 -0.000000 -0.246066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.039999 0.000000 3 H 2.761869 1.287057 0.000000 4 H 1.283965 4.336945 3.188977 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.9209065 1.7398642 1.7302133 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.3479732241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.50D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001807 0.000000 -0.003964 Rot= 1.000000 0.000000 -0.000063 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673277765 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000013853 0.000000000 0.000622760 2 17 -0.000013749 0.000000000 -0.000619924 3 1 0.000000362 -0.000000000 -0.000002532 4 1 -0.000000465 -0.000000000 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622760 RMS 0.000253726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417331 RMS 0.000192488 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1969D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04982 R2 -0.03398 0.05294 R3 0.02658 -0.01813 0.32015 R4 0.06445 -0.04404 -0.01865 0.15880 A1 -0.00239 0.00189 0.00092 0.00322 0.01195 A2 -0.00685 0.01134 -0.00510 -0.01204 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00741 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15443 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03438646D-03 Quartic linear search produced a step of -0.00041. Iteration 1 RMS(Cart)= 0.00005255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.63449 -0.00042 0.00000 0.00000 0.00000 7.63449 R2 5.21918 -0.00021 -0.00001 0.00002 0.00001 5.21919 R3 2.42634 0.00000 0.00000 0.00000 0.00000 2.42635 R4 2.43219 -0.00020 0.00001 0.00000 0.00001 2.43219 A1 1.69706 0.00000 -0.00000 -0.00001 -0.00001 1.69705 A2 2.99894 -0.00005 0.00000 -0.00010 -0.00009 2.99885 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-5.041662D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.04 -DE/DX = -0.0004 ! ! R2 R(1,3) 2.7619 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2871 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.2341 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8269 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819294 RMS(Int)= 0.00818820 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00818819 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00818819 Iteration 1 RMS(Cart)= 0.00269026 RMS(Int)= 0.00269063 Iteration 2 RMS(Cart)= 0.00088391 RMS(Int)= 0.00297271 Iteration 3 RMS(Cart)= 0.00029049 RMS(Int)= 0.00317166 Iteration 4 RMS(Cart)= 0.00009547 RMS(Int)= 0.00324601 Iteration 5 RMS(Cart)= 0.00003138 RMS(Int)= 0.00327132 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00327973 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328251 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328342 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.036498 0.000000 -0.176504 2 17 0 0.052996 -0.000000 3.882509 3 1 0 0.146679 0.000000 2.589091 4 1 0 -1.318145 -0.000000 -0.253644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.060000 0.000000 3 H 2.771655 1.296806 0.000000 4 H 1.283967 4.357498 3.197945 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.1339964 1.7227742 1.7133178 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.0871944012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.52D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001316 -0.000000 0.004287 Rot= 1.000000 -0.000000 -0.000466 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673201177 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000009997 0.000000000 0.000699683 2 17 0.000381917 0.000000000 -0.006241845 3 1 -0.000393489 -0.000000000 0.005547127 4 1 0.000001575 -0.000000000 -0.000004965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006241845 RMS 0.002424212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976366 RMS 0.001840036 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04982 R2 -0.03398 0.05294 R3 0.02658 -0.01813 0.32015 R4 0.06445 -0.04404 -0.01865 0.15880 A1 -0.00239 0.00189 0.00092 0.00322 0.01195 A2 -0.00685 0.01134 -0.00510 -0.01204 -0.00355 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00741 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15436 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03505754D-04 EMin= 3.03641667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00677796 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.00229 0.00000 0.00000 -0.00000 7.67229 R2 5.23767 0.00159 0.00000 0.01951 0.01951 5.25718 R3 2.42635 -0.00000 0.00000 -0.00005 -0.00005 2.42629 R4 2.45061 -0.00398 0.00000 -0.01860 -0.01859 2.43201 A1 1.69705 0.00001 0.00000 0.00165 0.00165 1.69870 A2 3.00315 0.00036 0.00000 -0.00421 -0.00421 2.99894 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.014642 0.001800 NO RMS Displacement 0.006779 0.001200 NO Predicted change in Energy=-5.178979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.037579 0.000000 -0.178853 2 17 0 0.052409 -0.000000 3.880149 3 1 0 0.149358 -0.000000 2.596839 4 1 0 -1.319156 -0.000000 -0.256683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.059999 0.000000 3 H 2.781980 1.286966 0.000000 4 H 1.283938 4.358275 3.209224 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.0257761 1.7226608 1.7132023 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 57.1273974842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.51D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001810 0.000000 -0.003961 Rot= 1.000000 0.000000 -0.000060 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673253374 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015492 -0.000000000 0.000667207 2 17 -0.000015508 0.000000000 -0.000664694 3 1 0.000000438 -0.000000000 -0.000002225 4 1 -0.000000422 0.000000000 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667207 RMS 0.000271948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447335 RMS 0.000206323 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1990D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04985 R2 -0.03401 0.05297 R3 0.02659 -0.01814 0.32015 R4 0.06452 -0.04412 -0.01864 0.15897 A1 -0.00239 0.00189 0.00092 0.00322 0.01195 A2 -0.00688 0.01137 -0.00510 -0.01210 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00742 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15465 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03387499D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00008658 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.00045 0.00000 0.00000 0.00000 7.67229 R2 5.25718 -0.00022 -0.00001 0.00003 0.00003 5.25721 R3 2.42629 0.00000 0.00000 0.00000 0.00000 2.42629 R4 2.43201 -0.00022 0.00001 0.00000 0.00001 2.43202 A1 1.69870 0.00000 -0.00000 -0.00002 -0.00003 1.69867 A2 2.99894 -0.00005 0.00000 -0.00015 -0.00015 2.99880 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-5.385603D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.06 -DE/DX = -0.0004 ! ! R2 R(1,3) 2.782 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.287 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.3282 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8268 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819386 RMS(Int)= 0.00818787 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00818786 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00818786 Iteration 1 RMS(Cart)= 0.00269033 RMS(Int)= 0.00269030 Iteration 2 RMS(Cart)= 0.00088386 RMS(Int)= 0.00297233 Iteration 3 RMS(Cart)= 0.00029045 RMS(Int)= 0.00317123 Iteration 4 RMS(Cart)= 0.00009545 RMS(Int)= 0.00324555 Iteration 5 RMS(Cart)= 0.00003137 RMS(Int)= 0.00327085 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00327926 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328203 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328295 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.038800 0.000000 -0.186235 2 17 0 0.055848 -0.000000 3.892666 3 1 0 0.148351 -0.000000 2.599257 4 1 0 -1.320367 -0.000000 -0.264236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.080000 0.000000 3 H 2.791773 1.296713 0.000000 4 H 1.283939 4.378791 3.218187 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.2368127 1.7058244 1.6965557 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.8687283540 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.53D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001287 0.000000 0.004271 Rot= 1.000000 0.000000 -0.000460 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673175166 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000011675 -0.000000000 0.000738802 2 17 0.000375436 0.000000000 -0.006286389 3 1 -0.000388681 -0.000000000 0.005552544 4 1 0.000001570 0.000000000 -0.000004957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006286389 RMS 0.002435629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992778 RMS 0.001848609 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04985 R2 -0.03401 0.05297 R3 0.02659 -0.01814 0.32015 R4 0.06452 -0.04412 -0.01864 0.15897 A1 -0.00239 0.00189 0.00092 0.00322 0.01195 A2 -0.00688 0.01137 -0.00510 -0.01210 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00742 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15457 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03570130D-04 EMin= 3.03579563D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00678389 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00231 0.00000 0.00000 -0.00000 7.71008 R2 5.27569 0.00158 0.00000 0.01952 0.01952 5.29521 R3 2.42629 -0.00000 0.00000 -0.00005 -0.00005 2.42624 R4 2.45043 -0.00399 0.00000 -0.01859 -0.01859 2.43184 A1 1.69867 0.00001 0.00000 0.00164 0.00164 1.70031 A2 3.00311 0.00036 0.00000 -0.00426 -0.00426 2.99885 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.014634 0.001800 NO RMS Displacement 0.006784 0.001200 NO Predicted change in Energy=-5.182187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.039882 0.000000 -0.188587 2 17 0 0.055226 -0.000000 3.890303 3 1 0 0.151068 -0.000000 2.607001 4 1 0 -1.321380 -0.000000 -0.267266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.079999 0.000000 3 H 2.802102 1.286876 0.000000 4 H 1.283911 4.379546 3.229476 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.1250023 1.7057124 1.6964416 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.9091064285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.53D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001812 0.000000 -0.003965 Rot= 1.000000 0.000000 -0.000056 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673227398 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017130 -0.000000000 0.000706646 2 17 -0.000017224 0.000000000 -0.000704445 3 1 0.000000510 0.000000000 -0.000001927 4 1 -0.000000415 0.000000000 -0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706646 RMS 0.000288124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473978 RMS 0.000218606 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.2017D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04987 R2 -0.03403 0.05300 R3 0.02660 -0.01815 0.32015 R4 0.06458 -0.04420 -0.01862 0.15915 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00691 0.01140 -0.00510 -0.01216 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00743 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15486 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03323035D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00011781 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.71008 -0.00047 0.00000 0.00000 0.00000 7.71008 R2 5.29521 -0.00023 -0.00001 0.00005 0.00004 5.29525 R3 2.42624 0.00000 0.00000 0.00000 0.00000 2.42624 R4 2.43184 -0.00023 0.00001 0.00000 0.00001 2.43185 A1 1.70031 0.00000 -0.00000 -0.00004 -0.00004 1.70027 A2 2.99885 -0.00006 0.00000 -0.00019 -0.00019 2.99866 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-5.666346D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.08 -DE/DX = -0.0005 ! ! R2 R(1,3) 2.8021 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2869 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.4208 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8214 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819507 RMS(Int)= 0.00818746 Iteration 2 RMS(Cart)= 0.00001776 RMS(Int)= 0.00818745 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00818745 Iteration 1 RMS(Cart)= 0.00269044 RMS(Int)= 0.00268989 Iteration 2 RMS(Cart)= 0.00088380 RMS(Int)= 0.00297187 Iteration 3 RMS(Cart)= 0.00029040 RMS(Int)= 0.00317071 Iteration 4 RMS(Cart)= 0.00009543 RMS(Int)= 0.00324500 Iteration 5 RMS(Cart)= 0.00003136 RMS(Int)= 0.00327029 Iteration 6 RMS(Cart)= 0.00001031 RMS(Int)= 0.00327869 Iteration 7 RMS(Cart)= 0.00000339 RMS(Int)= 0.00328146 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328237 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.041104 0.000000 -0.195976 2 17 0 0.058652 -0.000000 3.902810 3 1 0 0.150077 0.000000 2.609417 4 1 0 -1.322594 -0.000000 -0.274799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.100000 0.000000 3 H 2.811899 1.296620 0.000000 4 H 1.283912 4.400029 3.238435 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.3344597 1.6891246 1.6800389 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.6525145928 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.54D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001258 -0.000000 0.004256 Rot= 1.000000 -0.000000 -0.000454 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673147758 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000013313 -0.000000000 0.000773249 2 17 0.000369410 0.000000000 -0.006325841 3 1 -0.000384284 -0.000000000 0.005557541 4 1 0.000001561 -0.000000000 -0.000004948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006325841 RMS 0.002445826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007445 RMS 0.001856281 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04987 R2 -0.03403 0.05300 R3 0.02660 -0.01815 0.32015 R4 0.06458 -0.04420 -0.01862 0.15915 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00691 0.01140 -0.00510 -0.01216 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00743 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00304 0.00530 0.01361 0.15478 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03624282D-04 EMin= 3.03502468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00678927 RMS(Int)= 0.00000922 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74788 -0.00234 0.00000 0.00000 -0.00000 7.74788 R2 5.31372 0.00157 0.00000 0.01952 0.01953 5.33325 R3 2.42624 -0.00000 0.00000 -0.00005 -0.00005 2.42619 R4 2.45026 -0.00401 0.00000 -0.01859 -0.01858 2.43167 A1 1.70027 0.00001 0.00000 0.00163 0.00163 1.70190 A2 3.00298 0.00035 0.00000 -0.00431 -0.00430 2.99868 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.014627 0.001800 NO RMS Displacement 0.006790 0.001200 NO Predicted change in Energy=-5.184885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.042186 0.000000 -0.198330 2 17 0 0.057998 -0.000000 3.900445 3 1 0 0.152828 -0.000000 2.617157 4 1 0 -1.323608 -0.000000 -0.277820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.099999 0.000000 3 H 2.822233 1.286787 0.000000 4 H 1.283885 4.400765 3.249731 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.2192110 1.6890140 1.6799261 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.6930622118 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.54D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001813 0.000000 -0.003968 Rot= 1.000000 0.000000 -0.000052 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673200018 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018714 -0.000000000 0.000741428 2 17 -0.000018899 -0.000000000 -0.000739504 3 1 0.000000590 0.000000000 -0.000001661 4 1 -0.000000405 0.000000000 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741428 RMS 0.000302392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497486 RMS 0.000229442 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.2040D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04989 R2 -0.03406 0.05303 R3 0.02660 -0.01816 0.32015 R4 0.06465 -0.04427 -0.01861 0.15932 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00694 0.01143 -0.00511 -0.01223 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00744 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15507 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03247025D-03 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00014770 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.74788 -0.00050 0.00000 0.00000 0.00000 7.74788 R2 5.33325 -0.00024 -0.00000 0.00006 0.00005 5.33330 R3 2.42619 0.00000 0.00000 0.00000 0.00000 2.42619 R4 2.43167 -0.00024 0.00000 0.00000 0.00001 2.43168 A1 1.70190 0.00000 -0.00000 -0.00006 -0.00006 1.70185 A2 2.99868 -0.00006 0.00000 -0.00024 -0.00024 2.99844 A3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.838736D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.1 -DE/DX = -0.0005 ! ! R2 R(1,3) 2.8222 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2868 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 97.5119 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.8115 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819656 RMS(Int)= 0.00818699 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00818698 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00818698 Iteration 1 RMS(Cart)= 0.00269060 RMS(Int)= 0.00268943 Iteration 2 RMS(Cart)= 0.00088375 RMS(Int)= 0.00297134 Iteration 3 RMS(Cart)= 0.00029035 RMS(Int)= 0.00317012 Iteration 4 RMS(Cart)= 0.00009540 RMS(Int)= 0.00324437 Iteration 5 RMS(Cart)= 0.00003135 RMS(Int)= 0.00326964 Iteration 6 RMS(Cart)= 0.00001030 RMS(Int)= 0.00327804 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00328081 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328172 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.043410 0.000000 -0.205725 2 17 0 0.061414 -0.000000 3.912941 3 1 0 0.151853 -0.000000 2.619570 4 1 0 -1.324825 -0.000000 -0.285334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.120000 0.000000 3 H 2.832035 1.296529 0.000000 4 H 1.283886 4.421218 3.258688 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.4273606 1.6726699 1.6637624 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.4385163253 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.55D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001230 -0.000000 0.004243 Rot= 1.000000 -0.000000 -0.000448 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673119121 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014906 -0.000000000 0.000803364 2 17 0.000363813 0.000000000 -0.006360557 3 1 -0.000380264 -0.000000000 0.005562133 4 1 0.000001545 0.000000000 -0.000004939 ------------------------------------------------------------------- Cartesian Forces: Max 0.006360557 RMS 0.002454870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004020483 RMS 0.001863100 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04989 R2 -0.03406 0.05303 R3 0.02660 -0.01816 0.32015 R4 0.06465 -0.04427 -0.01861 0.15932 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00694 0.01143 -0.00511 -0.01223 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00744 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15500 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03668361D-04 EMin= 3.03412211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00679467 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00236 0.00000 0.00000 -0.00000 7.78567 R2 5.35177 0.00156 0.00000 0.01953 0.01953 5.37130 R3 2.42619 -0.00000 0.00000 -0.00005 -0.00005 2.42614 R4 2.45008 -0.00402 0.00000 -0.01858 -0.01858 2.43151 A1 1.70185 0.00001 0.00000 0.00163 0.00163 1.70347 A2 3.00278 0.00035 0.00000 -0.00435 -0.00435 2.99843 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002870 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.014620 0.001800 NO RMS Displacement 0.006795 0.001200 NO Predicted change in Energy=-5.187079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.044493 0.000000 -0.208081 2 17 0 0.060729 -0.000000 3.910574 3 1 0 0.154636 -0.000000 2.627307 4 1 0 -1.325841 -0.000000 -0.288348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.119999 0.000000 3 H 2.842372 1.286699 0.000000 4 H 1.283860 4.421937 3.269993 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.3087412 1.6725606 1.6636510 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.4792276246 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.55D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001815 0.000000 -0.003971 Rot= 1.000000 0.000000 -0.000048 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673171406 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020252 -0.000000000 0.000771895 2 17 -0.000020519 -0.000000000 -0.000770224 3 1 0.000000668 0.000000000 -0.000001415 4 1 -0.000000401 0.000000000 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771895 RMS 0.000314894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518093 RMS 0.000238938 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2059D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04991 R2 -0.03408 0.05306 R3 0.02661 -0.01816 0.32015 R4 0.06471 -0.04434 -0.01859 0.15950 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00698 0.01147 -0.00511 -0.01231 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00746 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15528 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03161359D-03 Quartic linear search produced a step of -0.00018. Iteration 1 RMS(Cart)= 0.00017453 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00052 0.00000 0.00000 0.00000 7.78567 R2 5.37130 -0.00025 -0.00000 0.00007 0.00006 5.37137 R3 2.42614 0.00000 0.00000 0.00000 0.00000 2.42614 R4 2.43151 -0.00025 0.00000 0.00000 0.00000 2.43151 A1 1.70347 0.00000 -0.00000 -0.00007 -0.00007 1.70340 A2 2.99843 -0.00006 0.00000 -0.00028 -0.00028 2.99815 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.944504D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.12 -DE/DX = -0.0005 ! ! R2 R(1,3) 2.8424 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2839 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2867 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 97.6018 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7974 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819829 RMS(Int)= 0.00818646 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00818645 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00818645 Iteration 1 RMS(Cart)= 0.00269080 RMS(Int)= 0.00268890 Iteration 2 RMS(Cart)= 0.00088371 RMS(Int)= 0.00297074 Iteration 3 RMS(Cart)= 0.00029030 RMS(Int)= 0.00316944 Iteration 4 RMS(Cart)= 0.00009537 RMS(Int)= 0.00324366 Iteration 5 RMS(Cart)= 0.00003133 RMS(Int)= 0.00326891 Iteration 6 RMS(Cart)= 0.00001029 RMS(Int)= 0.00327730 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00328007 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328098 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00328128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.045718 0.000000 -0.215481 2 17 0 0.064136 -0.000000 3.923061 3 1 0 0.153674 -0.000000 2.629718 4 1 0 -1.327060 -0.000000 -0.295847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.140000 0.000000 3 H 2.852178 1.296438 0.000000 4 H 1.283860 4.442366 3.278949 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.5160458 1.6564551 1.6477216 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.2266966915 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.56D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001202 -0.000000 0.004232 Rot= 1.000000 -0.000000 -0.000443 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673089414 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016447 -0.000000000 0.000829471 2 17 0.000358612 0.000000000 -0.006390887 3 1 -0.000376589 -0.000000000 0.005566346 4 1 0.000001530 0.000000000 -0.000004930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390887 RMS 0.002462830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032008 RMS 0.001869117 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04991 R2 -0.03408 0.05306 R3 0.02661 -0.01816 0.32015 R4 0.06471 -0.04434 -0.01859 0.15950 A1 -0.00239 0.00189 0.00092 0.00323 0.01195 A2 -0.00698 0.01147 -0.00511 -0.01231 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00746 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15521 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03702884D-04 EMin= 3.03310994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680014 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82347 -0.00238 0.00000 0.00000 -0.00000 7.82346 R2 5.38983 0.00155 0.00000 0.01954 0.01954 5.40937 R3 2.42614 -0.00000 0.00000 -0.00005 -0.00005 2.42610 R4 2.44991 -0.00403 0.00000 -0.01857 -0.01857 2.43134 A1 1.70340 0.00001 0.00000 0.00162 0.00162 1.70502 A2 3.00251 0.00035 0.00000 -0.00439 -0.00439 2.99812 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.014613 0.001800 NO RMS Displacement 0.006800 0.001200 NO Predicted change in Energy=-5.188796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.046801 0.000000 -0.217839 2 17 0 0.063422 -0.000000 3.920693 3 1 0 0.156489 -0.000000 2.637451 4 1 0 -1.328078 -0.000000 -0.298854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.139999 0.000000 3 H 2.862518 1.286612 0.000000 4 H 1.283835 4.443068 3.290263 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.3940105 1.6563472 1.6476114 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.2675663310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.56D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001817 -0.000000 -0.003973 Rot= 1.000000 -0.000000 -0.000045 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673141718 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021742 -0.000000000 0.000798358 2 17 -0.000022081 0.000000000 -0.000796940 3 1 0.000000738 0.000000000 -0.000001169 4 1 -0.000000398 0.000000000 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798358 RMS 0.000325762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536016 RMS 0.000247196 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2078D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04993 R2 -0.03410 0.05309 R3 0.02662 -0.01817 0.32015 R4 0.06476 -0.04441 -0.01858 0.15967 A1 -0.00238 0.00188 0.00092 0.00324 0.01195 A2 -0.00702 0.01151 -0.00511 -0.01240 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15549 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.03067882D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00019880 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.82346 -0.00054 0.00000 0.00000 0.00000 7.82347 R2 5.40937 -0.00026 -0.00000 0.00008 0.00007 5.40945 R3 2.42610 0.00000 0.00000 0.00000 0.00000 2.42610 R4 2.43134 -0.00026 0.00000 0.00000 0.00000 2.43135 A1 1.70502 0.00000 -0.00000 -0.00008 -0.00008 1.70494 A2 2.99812 -0.00006 0.00000 -0.00032 -0.00032 2.99780 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-6.004690D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.14 -DE/DX = -0.0005 ! ! R2 R(1,3) 2.8625 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2866 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 97.6905 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7794 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820024 RMS(Int)= 0.00818587 Iteration 2 RMS(Cart)= 0.00001823 RMS(Int)= 0.00818586 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00818586 Iteration 1 RMS(Cart)= 0.00269104 RMS(Int)= 0.00268833 Iteration 2 RMS(Cart)= 0.00088366 RMS(Int)= 0.00297009 Iteration 3 RMS(Cart)= 0.00029024 RMS(Int)= 0.00316870 Iteration 4 RMS(Cart)= 0.00009534 RMS(Int)= 0.00324288 Iteration 5 RMS(Cart)= 0.00003132 RMS(Int)= 0.00326811 Iteration 6 RMS(Cart)= 0.00001029 RMS(Int)= 0.00327649 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00327926 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00328016 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00328046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.048028 0.000000 -0.225242 2 17 0 0.066823 -0.000000 3.933172 3 1 0 0.155537 -0.000000 2.639862 4 1 0 -1.329300 -0.000000 -0.306339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.160000 0.000000 3 H 2.872327 1.296349 0.000000 4 H 1.283836 4.463475 3.299218 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.6008655 1.6404757 1.6319117 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.0170204956 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.57D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001175 -0.000000 0.004223 Rot= 1.000000 0.000000 -0.000438 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673058781 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017931 -0.000000000 0.000851840 2 17 0.000353783 0.000000000 -0.006417146 3 1 -0.000373230 -0.000000000 0.005570228 4 1 0.000001516 0.000000000 -0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006417146 RMS 0.002469778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042136 RMS 0.001874385 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04993 R2 -0.03410 0.05309 R3 0.02662 -0.01817 0.32015 R4 0.06476 -0.04441 -0.01858 0.15967 A1 -0.00238 0.00188 0.00092 0.00324 0.01195 A2 -0.00702 0.01151 -0.00511 -0.01240 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15542 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03729633D-04 EMin= 3.03200755D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680586 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.86126 -0.00240 0.00000 0.00000 -0.00000 7.86126 R2 5.42791 0.00155 0.00000 0.01954 0.01955 5.44746 R3 2.42610 -0.00000 0.00000 -0.00005 -0.00005 2.42605 R4 2.44974 -0.00404 0.00000 -0.01857 -0.01856 2.43118 A1 1.70494 0.00001 0.00000 0.00161 0.00161 1.70655 A2 3.00218 0.00035 0.00000 -0.00444 -0.00444 2.99774 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.014606 0.001800 NO RMS Displacement 0.006806 0.001200 NO Predicted change in Energy=-5.190125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.049112 0.000000 -0.227602 2 17 0 0.066079 -0.000000 3.930802 3 1 0 0.158384 -0.000000 2.647591 4 1 0 -1.330318 -0.000000 -0.309340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.159999 0.000000 3 H 2.882671 1.286527 0.000000 4 H 1.283811 4.464161 3.310541 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.4752976 1.6403690 1.6318027 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 56.0580436371 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.57D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001819 -0.000000 -0.003975 Rot= 1.000000 -0.000000 -0.000041 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673111100 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023172 -0.000000000 0.000821055 2 17 -0.000023581 0.000000000 -0.000819905 3 1 0.000000806 -0.000000000 -0.000000907 4 1 -0.000000396 0.000000000 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821055 RMS 0.000335096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551420 RMS 0.000254290 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2096D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04994 R2 -0.03412 0.05311 R3 0.02662 -0.01818 0.32015 R4 0.06482 -0.04448 -0.01857 0.15984 A1 -0.00238 0.00188 0.00092 0.00324 0.01195 A2 -0.00706 0.01155 -0.00511 -0.01249 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00749 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15570 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02967870D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00022267 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.86126 -0.00055 0.00000 0.00000 0.00000 7.86126 R2 5.44746 -0.00027 -0.00000 0.00008 0.00008 5.44754 R3 2.42605 0.00000 0.00000 0.00000 0.00000 2.42605 R4 2.43118 -0.00027 0.00000 0.00000 0.00000 2.43119 A1 1.70655 0.00000 -0.00000 -0.00010 -0.00010 1.70646 A2 2.99774 -0.00007 0.00000 -0.00035 -0.00035 2.99739 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000360 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-5.999674D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.16 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.8827 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2865 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 97.7782 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7579 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820240 RMS(Int)= 0.00818523 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00818522 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00818522 Iteration 1 RMS(Cart)= 0.00269131 RMS(Int)= 0.00268770 Iteration 2 RMS(Cart)= 0.00088361 RMS(Int)= 0.00296938 Iteration 3 RMS(Cart)= 0.00029018 RMS(Int)= 0.00316790 Iteration 4 RMS(Cart)= 0.00009531 RMS(Int)= 0.00324202 Iteration 5 RMS(Cart)= 0.00003130 RMS(Int)= 0.00326724 Iteration 6 RMS(Cart)= 0.00001028 RMS(Int)= 0.00327561 Iteration 7 RMS(Cart)= 0.00000338 RMS(Int)= 0.00327837 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327928 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.050340 0.000000 -0.235009 2 17 0 0.069475 -0.000000 3.943273 3 1 0 0.157440 -0.000000 2.650001 4 1 0 -1.331543 -0.000000 -0.316813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.180000 0.000000 3 H 2.892483 1.296260 0.000000 4 H 1.283811 4.484549 3.319496 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.6818232 1.6247270 1.6163284 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.8094545190 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.58D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001148 0.000000 0.004213 Rot= 1.000000 0.000000 -0.000433 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673027361 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019350 -0.000000000 0.000870667 2 17 0.000349326 0.000000000 -0.006439567 3 1 -0.000370175 -0.000000000 0.005573814 4 1 0.000001500 0.000000000 -0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.006439567 RMS 0.002475765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004050954 RMS 0.001878940 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04994 R2 -0.03412 0.05311 R3 0.02662 -0.01818 0.32015 R4 0.06482 -0.04448 -0.01857 0.15984 A1 -0.00238 0.00188 0.00092 0.00324 0.01195 A2 -0.00706 0.01155 -0.00511 -0.01249 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00749 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15563 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03750359D-04 EMin= 3.03082678D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00681205 RMS(Int)= 0.00000994 Iteration 2 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.00241 0.00000 0.00000 -0.00000 7.89905 R2 5.46600 0.00154 0.00000 0.01955 0.01955 5.48556 R3 2.42605 -0.00000 0.00000 -0.00005 -0.00005 2.42601 R4 2.44958 -0.00405 0.00000 -0.01856 -0.01855 2.43102 A1 1.70646 0.00001 0.00000 0.00161 0.00161 1.70806 A2 3.00178 0.00035 0.00000 -0.00448 -0.00448 2.99730 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002878 0.000450 NO RMS Force 0.001637 0.000300 NO Maximum Displacement 0.014599 0.001800 NO RMS Displacement 0.006812 0.001200 NO Predicted change in Energy=-5.191153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.051426 0.000000 -0.237371 2 17 0 0.068699 -0.000000 3.940902 3 1 0 0.160322 0.000000 2.657727 4 1 0 -1.332563 -0.000000 -0.319806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.179999 0.000000 3 H 2.902831 1.286442 0.000000 4 H 1.283787 4.485216 3.330827 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.5523246 1.6246216 1.6162207 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.8506274999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.57D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001822 -0.000000 -0.003978 Rot= 1.000000 -0.000000 -0.000038 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673079692 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024532 0.000000000 0.000840170 2 17 -0.000025018 0.000000000 -0.000839288 3 1 0.000000881 -0.000000000 -0.000000642 4 1 -0.000000395 -0.000000000 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840170 RMS 0.000342967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564425 RMS 0.000260277 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2119D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04995 R2 -0.03414 0.05313 R3 0.02663 -0.01818 0.32015 R4 0.06487 -0.04454 -0.01855 0.16001 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00711 0.01160 -0.00511 -0.01259 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00751 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15591 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02861857D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00024859 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.00056 0.00000 0.00000 0.00000 7.89905 R2 5.48556 -0.00028 -0.00000 0.00009 0.00009 5.48565 R3 2.42601 0.00000 0.00000 0.00000 0.00000 2.42601 R4 2.43102 -0.00027 0.00000 0.00000 0.00000 2.43102 A1 1.70806 0.00000 -0.00000 -0.00011 -0.00011 1.70795 A2 2.99730 -0.00007 0.00000 -0.00039 -0.00039 2.99691 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-5.895535D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.18 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.9028 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2864 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 97.8648 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7327 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820480 RMS(Int)= 0.00818454 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00818453 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00818453 Iteration 1 RMS(Cart)= 0.00269162 RMS(Int)= 0.00268702 Iteration 2 RMS(Cart)= 0.00088356 RMS(Int)= 0.00296860 Iteration 3 RMS(Cart)= 0.00029012 RMS(Int)= 0.00316701 Iteration 4 RMS(Cart)= 0.00009527 RMS(Int)= 0.00324109 Iteration 5 RMS(Cart)= 0.00003128 RMS(Int)= 0.00326628 Iteration 6 RMS(Cart)= 0.00001027 RMS(Int)= 0.00327465 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00327740 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327831 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.052655 0.000000 -0.244783 2 17 0 0.072090 -0.000000 3.953364 3 1 0 0.159387 0.000000 2.660135 4 1 0 -1.333790 -0.000000 -0.327265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.200000 0.000000 3 H 2.912647 1.296172 0.000000 4 H 1.283788 4.505583 3.339781 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.7583339 1.6092047 1.6009674 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.6039680895 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.58D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001122 0.000000 0.004204 Rot= 1.000000 0.000000 -0.000428 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672995286 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020693 -0.000000000 0.000886125 2 17 0.000345268 0.000000000 -0.006458315 3 1 -0.000367444 -0.000000000 0.005577101 4 1 0.000001484 -0.000000000 -0.000004911 ------------------------------------------------------------------- Cartesian Forces: Max 0.006458315 RMS 0.002480823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004058517 RMS 0.001882808 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04995 R2 -0.03414 0.05313 R3 0.02663 -0.01818 0.32015 R4 0.06487 -0.04454 -0.01855 0.16001 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00711 0.01160 -0.00511 -0.01259 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00751 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15584 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03764996D-04 EMin= 3.02957087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00681901 RMS(Int)= 0.00001013 Iteration 2 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00242 0.00000 0.00000 -0.00000 7.93685 R2 5.50410 0.00154 0.00000 0.01956 0.01956 5.52367 R3 2.42601 -0.00000 0.00000 -0.00004 -0.00004 2.42596 R4 2.44941 -0.00406 0.00000 -0.01855 -0.01854 2.43086 A1 1.70795 0.00001 0.00000 0.00160 0.00160 1.70956 A2 3.00133 0.00035 0.00000 -0.00453 -0.00453 2.99680 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.014593 0.001800 NO RMS Displacement 0.006819 0.001200 NO Predicted change in Energy=-5.191877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.053741 0.000000 -0.247146 2 17 0 0.071283 -0.000000 3.950992 3 1 0 0.162304 0.000000 2.667858 4 1 0 -1.334813 -0.000000 -0.330251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.199999 0.000000 3 H 2.922999 1.286358 0.000000 4 H 1.283764 4.506234 3.351122 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.6248334 1.6091006 1.6008609 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.6452858316 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.58D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001825 -0.000000 -0.003981 Rot= 1.000000 -0.000000 -0.000034 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673047626 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025806 0.000000000 0.000855891 2 17 -0.000026389 0.000000000 -0.000855244 3 1 0.000000972 -0.000000000 -0.000000399 4 1 -0.000000388 -0.000000000 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855891 RMS 0.000349447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575143 RMS 0.000265208 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2144D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04996 R2 -0.03415 0.05314 R3 0.02664 -0.01819 0.32015 R4 0.06493 -0.04459 -0.01854 0.16019 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00715 0.01164 -0.00511 -0.01270 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00753 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15612 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02750742D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.00027540 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.93685 -0.00058 -0.00000 0.00000 0.00000 7.93685 R2 5.52367 -0.00028 0.00000 0.00010 0.00011 5.52377 R3 2.42596 0.00000 -0.00000 0.00000 0.00000 2.42596 R4 2.43086 -0.00028 -0.00000 0.00000 0.00000 2.43087 A1 1.70956 0.00000 0.00000 -0.00012 -0.00012 1.70944 A2 2.99680 -0.00007 -0.00000 -0.00044 -0.00044 2.99636 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-5.671990D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.2 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.923 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2864 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 97.9504 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.7037 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00820745 RMS(Int)= 0.00818378 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00818377 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00818377 Iteration 1 RMS(Cart)= 0.00269196 RMS(Int)= 0.00268627 Iteration 2 RMS(Cart)= 0.00088351 RMS(Int)= 0.00296775 Iteration 3 RMS(Cart)= 0.00029005 RMS(Int)= 0.00316605 Iteration 4 RMS(Cart)= 0.00009523 RMS(Int)= 0.00324007 Iteration 5 RMS(Cart)= 0.00003127 RMS(Int)= 0.00326524 Iteration 6 RMS(Cart)= 0.00001027 RMS(Int)= 0.00327360 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00327635 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327725 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.054972 0.000000 -0.254562 2 17 0 0.074667 -0.000000 3.963446 3 1 0 0.161379 0.000000 2.670266 4 1 0 -1.336042 -0.000000 -0.337698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.220000 0.000000 3 H 2.932819 1.296084 0.000000 4 H 1.283765 4.526581 3.360076 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8303125 1.5939045 1.5858245 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.4005285165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.59D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001096 0.000000 0.004194 Rot= 1.000000 0.000000 -0.000424 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672962681 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021953 0.000000000 0.000898397 2 17 0.000341620 0.000000000 -0.006473557 3 1 -0.000365042 -0.000000000 0.005580076 4 1 0.000001469 -0.000000000 -0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473557 RMS 0.002484985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004064878 RMS 0.001886013 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04996 R2 -0.03415 0.05314 R3 0.02664 -0.01819 0.32015 R4 0.06493 -0.04459 -0.01854 0.16019 A1 -0.00238 0.00188 0.00092 0.00325 0.01195 A2 -0.00715 0.01164 -0.00511 -0.01270 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00753 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01361 0.15605 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03772624D-04 EMin= 3.02824902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00682724 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.97464 -0.00243 0.00000 0.00000 0.00000 7.97464 R2 5.54222 0.00153 0.00000 0.01957 0.01957 5.56180 R3 2.42596 -0.00000 0.00000 -0.00004 -0.00004 2.42592 R4 2.44924 -0.00406 0.00000 -0.01854 -0.01854 2.43071 A1 1.70944 0.00001 0.00000 0.00160 0.00160 1.71104 A2 3.00080 0.00035 0.00000 -0.00458 -0.00458 2.99622 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002883 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.014589 0.001800 NO RMS Displacement 0.006827 0.001200 NO Predicted change in Energy=-5.192161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.056060 0.000000 -0.256927 2 17 0 0.073829 -0.000000 3.961074 3 1 0 0.164331 0.000000 2.677986 4 1 0 -1.337067 -0.000000 -0.340681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.220000 0.000000 3 H 2.943176 1.286275 0.000000 4 H 1.283742 4.527220 3.371431 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.6929098 1.5938010 1.5857186 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.4419779314 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.58D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001830 -0.000000 -0.003981 Rot= 1.000000 -0.000000 -0.000031 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673015026 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026999 0.000000000 0.000868407 2 17 -0.000027679 0.000000000 -0.000868125 3 1 0.000001061 -0.000000000 -0.000000032 4 1 -0.000000381 -0.000000000 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868407 RMS 0.000354644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583759 RMS 0.000269168 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2170D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03416 0.05315 R3 0.02664 -0.01819 0.32015 R4 0.06498 -0.04465 -0.01853 0.16036 A1 -0.00237 0.00187 0.00092 0.00326 0.01195 A2 -0.00721 0.01170 -0.00511 -0.01282 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00756 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15633 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02635010D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00030428 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.97464 -0.00058 0.00000 0.00000 0.00000 7.97464 R2 5.56180 -0.00028 0.00000 0.00012 0.00012 5.56192 R3 2.42592 0.00000 -0.00000 0.00000 0.00000 2.42592 R4 2.43071 -0.00028 -0.00000 0.00000 -0.00000 2.43071 A1 1.71104 0.00000 0.00000 -0.00013 -0.00013 1.71090 A2 2.99622 -0.00007 -0.00000 -0.00048 -0.00048 2.99574 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-7.714162D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.22 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.9432 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2863 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.0352 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.6709 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821012 RMS(Int)= 0.00818273 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00818272 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00818272 Iteration 1 RMS(Cart)= 0.00269243 RMS(Int)= 0.00268554 Iteration 2 RMS(Cart)= 0.00088348 RMS(Int)= 0.00296691 Iteration 3 RMS(Cart)= 0.00028998 RMS(Int)= 0.00316511 Iteration 4 RMS(Cart)= 0.00009519 RMS(Int)= 0.00323906 Iteration 5 RMS(Cart)= 0.00003125 RMS(Int)= 0.00326421 Iteration 6 RMS(Cart)= 0.00001026 RMS(Int)= 0.00327255 Iteration 7 RMS(Cart)= 0.00000337 RMS(Int)= 0.00327530 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00327621 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.057292 0.000000 -0.264347 2 17 0 0.077206 -0.000000 3.973519 3 1 0 0.163417 0.000000 2.680392 4 1 0 -1.338299 -0.000000 -0.348112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.240000 0.000000 3 H 2.952999 1.295997 0.000000 4 H 1.283743 4.547543 3.380383 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8976578 1.5788219 1.5708955 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.1991047647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.59D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001071 -0.000000 0.004183 Rot= 1.000000 -0.000000 -0.000419 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672929666 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023127 0.000000000 0.000907690 2 17 0.000338384 0.000000000 -0.006485384 3 1 -0.000362967 -0.000000000 0.005582611 4 1 0.000001456 -0.000000000 -0.000004917 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485384 RMS 0.002488247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004070022 RMS 0.001888552 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03416 0.05315 R3 0.02664 -0.01819 0.32015 R4 0.06498 -0.04465 -0.01853 0.16036 A1 -0.00237 0.00187 0.00092 0.00326 0.01195 A2 -0.00721 0.01170 -0.00511 -0.01282 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00756 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01362 0.15626 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03767960D-04 EMin= 3.02686633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00683608 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.00244 0.00000 0.00000 0.00000 8.01244 R2 5.58036 0.00153 0.00000 0.01958 0.01958 5.59994 R3 2.42592 -0.00000 0.00000 -0.00004 -0.00004 2.42588 R4 2.44908 -0.00407 0.00000 -0.01853 -0.01853 2.43055 A1 1.71090 0.00001 0.00000 0.00160 0.00160 1.71250 A2 3.00021 0.00036 0.00000 -0.00464 -0.00463 2.99558 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.014585 0.001800 NO RMS Displacement 0.006836 0.001200 NO Predicted change in Energy=-5.191918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.058383 0.000000 -0.266713 2 17 0 0.076335 -0.000000 3.971146 3 1 0 0.166406 0.000000 2.688110 4 1 0 -1.339327 -0.000000 -0.351091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.240000 0.000000 3 H 2.963361 1.286193 0.000000 4 H 1.283720 4.548167 3.391751 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.7557988 1.5787197 1.5707907 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.2406875926 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.59D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001835 -0.000000 -0.003983 Rot= 1.000000 -0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672982009 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028101 0.000000000 0.000877962 2 17 -0.000028899 0.000000000 -0.000877862 3 1 0.000001164 -0.000000000 0.000000147 4 1 -0.000000367 -0.000000000 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877962 RMS 0.000358595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590334 RMS 0.000272186 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2200D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03416 0.05316 R3 0.02665 -0.01820 0.32015 R4 0.06502 -0.04470 -0.01852 0.16054 A1 -0.00237 0.00187 0.00092 0.00327 0.01195 A2 -0.00726 0.01175 -0.00512 -0.01294 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00758 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01362 0.15655 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02515528D-03 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00033731 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.00059 0.00000 0.00000 0.00000 8.01244 R2 5.59994 -0.00029 0.00000 0.00013 0.00013 5.60007 R3 2.42588 0.00000 -0.00000 0.00000 0.00000 2.42588 R4 2.43055 -0.00029 -0.00000 0.00000 -0.00000 2.43055 A1 1.71250 0.00000 0.00000 -0.00015 -0.00015 1.71235 A2 2.99558 -0.00007 -0.00000 -0.00053 -0.00053 2.99505 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.498545D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.24 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.9634 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2862 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.1191 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.6339 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821330 RMS(Int)= 0.00818183 Iteration 2 RMS(Cart)= 0.00001915 RMS(Int)= 0.00818182 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00818182 Iteration 1 RMS(Cart)= 0.00269286 RMS(Int)= 0.00268466 Iteration 2 RMS(Cart)= 0.00088343 RMS(Int)= 0.00296591 Iteration 3 RMS(Cart)= 0.00028990 RMS(Int)= 0.00316397 Iteration 4 RMS(Cart)= 0.00009514 RMS(Int)= 0.00323787 Iteration 5 RMS(Cart)= 0.00003122 RMS(Int)= 0.00326298 Iteration 6 RMS(Cart)= 0.00001025 RMS(Int)= 0.00327132 Iteration 7 RMS(Cart)= 0.00000336 RMS(Int)= 0.00327406 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327496 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.059615 0.000000 -0.274139 2 17 0 0.079702 -0.000000 3.983582 3 1 0 0.165505 0.000000 2.690514 4 1 0 -1.340561 -0.000000 -0.358504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.260000 0.000000 3 H 2.973189 1.295911 0.000000 4 H 1.283721 4.568463 3.400698 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9593652 1.5639532 1.5561765 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.9996671128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.60D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001045 0.000000 0.004171 Rot= 1.000000 0.000000 -0.000414 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672896343 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024217 0.000000000 0.000914263 2 17 0.000335626 0.000000000 -0.006494220 3 1 -0.000361287 -0.000000000 0.005584870 4 1 0.000001445 -0.000000000 -0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494220 RMS 0.002490738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004074158 RMS 0.001890524 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03416 0.05316 R3 0.02665 -0.01820 0.32015 R4 0.06502 -0.04470 -0.01852 0.16054 A1 -0.00237 0.00187 0.00092 0.00327 0.01195 A2 -0.00726 0.01175 -0.00512 -0.01294 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00758 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01362 0.15647 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03755907D-04 EMin= 3.02542967D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684455 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00244 0.00000 0.00000 0.00000 8.05023 R2 5.61851 0.00153 0.00000 0.01958 0.01959 5.63810 R3 2.42588 -0.00000 0.00000 -0.00004 -0.00004 2.42584 R4 2.44892 -0.00407 0.00000 -0.01852 -0.01852 2.43040 A1 1.71235 0.00001 0.00000 0.00160 0.00160 1.71395 A2 2.99954 0.00036 0.00000 -0.00468 -0.00468 2.99486 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002888 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.014581 0.001800 NO RMS Displacement 0.006845 0.001200 NO Predicted change in Energy=-5.191306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.060708 0.000000 -0.276506 2 17 0 0.078802 -0.000000 3.981209 3 1 0 0.168529 0.000000 2.698230 4 1 0 -1.341591 -0.000000 -0.361481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.260000 0.000000 3 H 2.983556 1.286112 0.000000 4 H 1.283699 4.569077 3.412080 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8135208 1.5638520 1.5560727 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 55.0413777268 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.60D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001841 0.000000 -0.003983 Rot= 1.000000 0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672948682 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029121 0.000000000 0.000884848 2 17 -0.000030036 0.000000000 -0.000884915 3 1 0.000001269 -0.000000000 0.000000307 4 1 -0.000000353 -0.000000000 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884915 RMS 0.000361453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595119 RMS 0.000274377 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2223D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04998 R2 -0.03417 0.05317 R3 0.02665 -0.01820 0.32015 R4 0.06507 -0.04475 -0.01851 0.16071 A1 -0.00236 0.00186 0.00092 0.00327 0.01195 A2 -0.00732 0.01181 -0.00512 -0.01307 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00761 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01362 0.15676 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02393823D-03 Quartic linear search produced a step of 0.00018. Iteration 1 RMS(Cart)= 0.00037195 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.05023 -0.00060 0.00000 0.00000 0.00000 8.05023 R2 5.63810 -0.00029 0.00000 0.00014 0.00015 5.63825 R3 2.42584 0.00000 -0.00000 0.00000 0.00000 2.42584 R4 2.43040 -0.00029 -0.00000 0.00000 -0.00000 2.43040 A1 1.71395 0.00000 0.00000 -0.00017 -0.00017 1.71378 A2 2.99486 -0.00007 -0.00000 -0.00058 -0.00058 2.99428 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-2.363087D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.26 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.9836 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2861 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.202 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.5929 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821674 RMS(Int)= 0.00818085 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00818084 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00818084 Iteration 1 RMS(Cart)= 0.00269333 RMS(Int)= 0.00268371 Iteration 2 RMS(Cart)= 0.00088338 RMS(Int)= 0.00296484 Iteration 3 RMS(Cart)= 0.00028982 RMS(Int)= 0.00316276 Iteration 4 RMS(Cart)= 0.00009509 RMS(Int)= 0.00323658 Iteration 5 RMS(Cart)= 0.00003120 RMS(Int)= 0.00326166 Iteration 6 RMS(Cart)= 0.00001024 RMS(Int)= 0.00326999 Iteration 7 RMS(Cart)= 0.00000336 RMS(Int)= 0.00327273 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327363 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.061940 0.000000 -0.283939 2 17 0 0.082159 -0.000000 3.993635 3 1 0 0.167640 0.000000 2.700632 4 1 0 -1.342827 -0.000000 -0.368876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.280000 0.000000 3 H 2.993387 1.295826 0.000000 4 H 1.283700 4.589344 3.421021 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0157640 1.5492942 1.5416636 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.8021854309 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.60D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001020 0.000000 0.004158 Rot= 1.000000 0.000000 -0.000409 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672862812 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025222 0.000000000 0.000918414 2 17 0.000333307 0.000000000 -0.006500253 3 1 -0.000359966 -0.000000000 0.005586742 4 1 0.000001437 -0.000000000 -0.000004903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500253 RMS 0.002492485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004077301 RMS 0.001891948 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04998 R2 -0.03417 0.05317 R3 0.02665 -0.01820 0.32015 R4 0.06507 -0.04475 -0.01851 0.16071 A1 -0.00236 0.00186 0.00092 0.00327 0.01195 A2 -0.00732 0.01181 -0.00512 -0.01307 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00761 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15669 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03732110D-04 EMin= 3.02395696D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00685253 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08803 -0.00244 0.00000 0.00000 0.00000 8.08803 R2 5.65668 0.00153 0.00000 0.01959 0.01960 5.67628 R3 2.42584 -0.00000 0.00000 -0.00004 -0.00004 2.42580 R4 2.44876 -0.00408 0.00000 -0.01851 -0.01851 2.43025 A1 1.71378 0.00001 0.00000 0.00160 0.00160 1.71538 A2 2.99881 0.00036 0.00000 -0.00473 -0.00473 2.99408 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002890 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.014577 0.001800 NO RMS Displacement 0.006852 0.001200 NO Predicted change in Energy=-5.190108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.063035 0.000000 -0.286306 2 17 0 0.081231 -0.000000 3.991262 3 1 0 0.170696 0.000000 2.708345 4 1 0 -1.343860 -0.000000 -0.371849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.280000 0.000000 3 H 3.003759 1.286032 0.000000 4 H 1.283678 4.589948 3.432416 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8658880 1.5491940 1.5415608 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.8440189765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.60D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001846 0.000000 -0.003983 Rot= 1.000000 0.000000 -0.000021 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672915139 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030065 0.000000000 0.000889382 2 17 -0.000031086 0.000000000 -0.000889596 3 1 0.000001365 -0.000000000 0.000000443 4 1 -0.000000345 -0.000000000 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889596 RMS 0.000363347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598321 RMS 0.000275837 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2242D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03417 0.05318 R3 0.02665 -0.01820 0.32015 R4 0.06511 -0.04480 -0.01850 0.16089 A1 -0.00236 0.00186 0.00092 0.00328 0.01195 A2 -0.00738 0.01187 -0.00512 -0.01321 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00764 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01362 0.15698 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02272208D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00040416 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.08803 -0.00060 0.00000 0.00000 0.00000 8.08803 R2 5.67628 -0.00029 0.00000 0.00016 0.00016 5.67644 R3 2.42580 0.00000 -0.00000 0.00000 0.00000 2.42580 R4 2.43025 -0.00029 -0.00000 0.00000 -0.00000 2.43025 A1 1.71538 0.00000 0.00000 -0.00018 -0.00018 1.71519 A2 2.99408 -0.00008 -0.00000 -0.00063 -0.00063 2.99345 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-3.244854D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.28 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.0038 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.286 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.2839 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.548 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00822042 RMS(Int)= 0.00817982 Iteration 2 RMS(Cart)= 0.00001958 RMS(Int)= 0.00817981 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00817981 Iteration 1 RMS(Cart)= 0.00269383 RMS(Int)= 0.00268271 Iteration 2 RMS(Cart)= 0.00088332 RMS(Int)= 0.00296369 Iteration 3 RMS(Cart)= 0.00028973 RMS(Int)= 0.00316146 Iteration 4 RMS(Cart)= 0.00009504 RMS(Int)= 0.00323520 Iteration 5 RMS(Cart)= 0.00003118 RMS(Int)= 0.00326026 Iteration 6 RMS(Cart)= 0.00001023 RMS(Int)= 0.00326857 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00327130 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327220 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.064268 0.000000 -0.293744 2 17 0 0.084580 -0.000000 4.003679 3 1 0 0.169817 0.000000 2.710744 4 1 0 -1.345097 -0.000000 -0.379227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.300000 0.000000 3 H 3.013594 1.295741 0.000000 4 H 1.283679 4.610189 3.441350 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0672124 1.5348409 1.5273529 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.6066293379 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.61D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000995 0.000000 0.004146 Rot= 1.000000 0.000000 -0.000404 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672829153 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026146 0.000000000 0.000920456 2 17 0.000331396 0.000000000 -0.006503800 3 1 -0.000358975 -0.000000000 0.005588231 4 1 0.000001433 -0.000000000 -0.000004886 ------------------------------------------------------------------- Cartesian Forces: Max 0.006503800 RMS 0.002493565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079555 RMS 0.001892880 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03417 0.05318 R3 0.02665 -0.01820 0.32015 R4 0.06511 -0.04480 -0.01850 0.16089 A1 -0.00236 0.00186 0.00092 0.00328 0.01195 A2 -0.00738 0.01187 -0.00512 -0.01321 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00764 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15691 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03696155D-04 EMin= 3.02247245D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00685968 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00244 0.00000 0.00000 -0.00000 8.12582 R2 5.69487 0.00153 0.00000 0.01960 0.01961 5.71447 R3 2.42580 -0.00000 0.00000 -0.00004 -0.00004 2.42576 R4 2.44860 -0.00408 0.00000 -0.01850 -0.01850 2.43010 A1 1.71519 0.00001 0.00000 0.00159 0.00159 1.71679 A2 2.99801 0.00036 0.00000 -0.00477 -0.00477 2.99324 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002892 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.014572 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-5.188302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065364 0.000000 -0.296111 2 17 0 0.083625 -0.000000 4.001306 3 1 0 0.172904 0.000000 2.718455 4 1 0 -1.346133 -0.000000 -0.382199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.300000 0.000000 3 H 3.023968 1.285954 0.000000 4 H 1.283658 4.610783 3.452756 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9134338 1.5347417 1.5272511 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.6485807542 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.60D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001851 0.000000 -0.003982 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672881463 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030937 -0.000000000 0.000891874 2 17 -0.000032047 0.000000000 -0.000892238 3 1 0.000001448 -0.000000000 0.000000577 4 1 -0.000000337 -0.000000000 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892238 RMS 0.000364408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600156 RMS 0.000276665 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2255D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03417 0.05318 R3 0.02666 -0.01821 0.32015 R4 0.06515 -0.04485 -0.01850 0.16107 A1 -0.00236 0.00186 0.00092 0.00329 0.01195 A2 -0.00745 0.01194 -0.00512 -0.01335 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00767 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01362 0.15721 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02153146D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00043283 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00060 -0.00000 0.00000 0.00000 8.12582 R2 5.71447 -0.00029 0.00000 0.00017 0.00017 5.71465 R3 2.42576 0.00000 -0.00000 0.00000 0.00000 2.42576 R4 2.43010 -0.00029 -0.00000 0.00000 -0.00000 2.43010 A1 1.71679 0.00000 0.00000 -0.00020 -0.00020 1.71659 A2 2.99324 -0.00008 -0.00000 -0.00067 -0.00067 2.99256 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-4.089106D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.3 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.024 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2837 -DE/DX = 0.0 ! ! R4 R(2,3) 1.286 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.3646 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.4998 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00822429 RMS(Int)= 0.00817872 Iteration 2 RMS(Cart)= 0.00001980 RMS(Int)= 0.00817871 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00817871 Iteration 1 RMS(Cart)= 0.00269436 RMS(Int)= 0.00268164 Iteration 2 RMS(Cart)= 0.00088326 RMS(Int)= 0.00296248 Iteration 3 RMS(Cart)= 0.00028963 RMS(Int)= 0.00316009 Iteration 4 RMS(Cart)= 0.00009498 RMS(Int)= 0.00323376 Iteration 5 RMS(Cart)= 0.00003115 RMS(Int)= 0.00325878 Iteration 6 RMS(Cart)= 0.00001022 RMS(Int)= 0.00326707 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00326980 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00327070 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00327099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066597 0.000000 -0.303554 2 17 0 0.086970 -0.000000 4.013715 3 1 0 0.172030 0.000000 2.720853 4 1 0 -1.347371 -0.000000 -0.389561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.320000 0.000000 3 H 3.033806 1.295658 0.000000 4 H 1.283659 4.631002 3.461684 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.1143880 1.5205894 1.5132406 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.4129685154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.61D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000970 -0.000000 0.004135 Rot= 1.000000 -0.000000 -0.000400 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672795439 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026994 -0.000000000 0.000920666 2 17 0.000329838 0.000000000 -0.006505185 3 1 -0.000358270 -0.000000000 0.005589377 4 1 0.000001438 -0.000000000 -0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505185 RMS 0.002494061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081032 RMS 0.001893383 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04997 R2 -0.03417 0.05318 R3 0.02666 -0.01821 0.32015 R4 0.06515 -0.04485 -0.01850 0.16107 A1 -0.00236 0.00186 0.00092 0.00329 0.01195 A2 -0.00745 0.01194 -0.00512 -0.01335 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00767 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15713 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03649635D-04 EMin= 3.02100195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686588 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00244 0.00000 0.00000 -0.00000 8.16362 R2 5.73306 0.00153 0.00000 0.01961 0.01961 5.75267 R3 2.42576 -0.00000 0.00000 -0.00004 -0.00004 2.42573 R4 2.44844 -0.00408 0.00000 -0.01849 -0.01848 2.42996 A1 1.71659 0.00001 0.00000 0.00159 0.00159 1.71817 A2 2.99716 0.00037 0.00000 -0.00482 -0.00481 2.99234 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002894 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.014565 0.001800 NO RMS Displacement 0.006866 0.001200 NO Predicted change in Energy=-5.185967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067694 0.000000 -0.305923 2 17 0 0.085988 -0.000000 4.011342 3 1 0 0.175146 -0.000000 2.728560 4 1 0 -1.348408 -0.000000 -0.392528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.320000 0.000000 3 H 3.044184 1.285877 0.000000 4 H 1.283639 4.631584 3.473098 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9564230 1.5204913 1.5131398 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.4550346432 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.61D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001854 0.000000 -0.003983 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672847727 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031741 -0.000000000 0.000892562 2 17 -0.000032925 -0.000000000 -0.000893118 3 1 0.000001515 0.000000000 0.000000744 4 1 -0.000000332 0.000000000 -0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893118 RMS 0.000364740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600799 RMS 0.000276943 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2265D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04996 R2 -0.03417 0.05318 R3 0.02666 -0.01821 0.32015 R4 0.06518 -0.04489 -0.01849 0.16125 A1 -0.00236 0.00186 0.00092 0.00329 0.01195 A2 -0.00752 0.01200 -0.00512 -0.01350 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00770 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15743 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02038081D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00046125 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.16362 -0.00060 -0.00000 0.00000 0.00000 8.16362 R2 5.75267 -0.00029 0.00001 0.00018 0.00019 5.75286 R3 2.42573 0.00000 -0.00000 0.00000 0.00000 2.42573 R4 2.42996 -0.00029 -0.00001 0.00000 -0.00000 2.42995 A1 1.71817 0.00000 0.00000 -0.00022 -0.00022 1.71796 A2 2.99234 -0.00008 -0.00000 -0.00071 -0.00072 2.99163 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-4.958886D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.32 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.0442 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2859 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.4441 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.4487 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00822835 RMS(Int)= 0.00817758 Iteration 2 RMS(Cart)= 0.00002003 RMS(Int)= 0.00817757 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00817757 Iteration 1 RMS(Cart)= 0.00269491 RMS(Int)= 0.00268053 Iteration 2 RMS(Cart)= 0.00088319 RMS(Int)= 0.00296121 Iteration 3 RMS(Cart)= 0.00028953 RMS(Int)= 0.00315866 Iteration 4 RMS(Cart)= 0.00009492 RMS(Int)= 0.00323224 Iteration 5 RMS(Cart)= 0.00003112 RMS(Int)= 0.00325722 Iteration 6 RMS(Cart)= 0.00001020 RMS(Int)= 0.00326550 Iteration 7 RMS(Cart)= 0.00000335 RMS(Int)= 0.00326823 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00326912 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068926 0.000000 -0.313371 2 17 0 0.089329 -0.000000 4.023743 3 1 0 0.174277 -0.000000 2.730955 4 1 0 -1.349648 -0.000000 -0.399875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.340000 0.000000 3 H 3.054025 1.295576 0.000000 4 H 1.283639 4.651779 3.482017 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.1570826 1.5065361 1.4993232 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.2211768656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.61D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000944 -0.000000 0.004125 Rot= 1.000000 -0.000000 -0.000396 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672761733 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000027766 -0.000000000 0.000919220 2 17 0.000328616 0.000000000 -0.006504648 3 1 -0.000357831 -0.000000000 0.005590236 4 1 0.000001449 0.000000000 -0.000004807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504648 RMS 0.002494042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081826 RMS 0.001893508 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04996 R2 -0.03417 0.05318 R3 0.02666 -0.01821 0.32015 R4 0.06518 -0.04489 -0.01849 0.16125 A1 -0.00236 0.00186 0.00092 0.00329 0.01195 A2 -0.00752 0.01200 -0.00512 -0.01350 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00770 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15735 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03595186D-04 EMin= 3.01956063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687061 RMS(Int)= 0.00001152 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.20141 -0.00244 0.00000 0.00000 -0.00000 8.20141 R2 5.77127 0.00153 0.00000 0.01961 0.01962 5.79089 R3 2.42573 -0.00000 0.00000 -0.00004 -0.00004 2.42569 R4 2.44828 -0.00408 0.00000 -0.01848 -0.01847 2.42981 A1 1.71796 0.00001 0.00000 0.00157 0.00157 1.71953 A2 2.99626 0.00037 0.00000 -0.00487 -0.00486 2.99140 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.014553 0.001800 NO RMS Displacement 0.006870 0.001200 NO Predicted change in Energy=-5.183236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070023 0.000000 -0.315744 2 17 0 0.088315 -0.000000 4.021366 3 1 0 0.177426 -0.000000 2.738656 4 1 0 -1.350685 -0.000000 -0.402827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.340000 0.000000 3 H 3.064407 1.285802 0.000000 4 H 1.283619 4.652333 3.493428 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9935876 1.5064394 1.4992236 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.2633590658 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.61D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001857 0.000000 -0.003990 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672813994 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000032477 -0.000000000 0.000891605 2 17 -0.000033724 -0.000000000 -0.000892398 3 1 0.000001581 0.000000000 0.000000954 4 1 -0.000000334 0.000000000 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892398 RMS 0.000364409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600354 RMS 0.000276718 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.23D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2280D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04995 R2 -0.03417 0.05319 R3 0.02666 -0.01821 0.32015 R4 0.06522 -0.04494 -0.01849 0.16142 A1 -0.00235 0.00185 0.00092 0.00330 0.01195 A2 -0.00758 0.01207 -0.00512 -0.01366 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00774 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15765 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01928479D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00048912 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.20141 -0.00060 -0.00000 0.00000 0.00000 8.20141 R2 5.79089 -0.00029 0.00001 0.00019 0.00020 5.79109 R3 2.42569 0.00000 -0.00000 0.00000 0.00000 2.42569 R4 2.42981 -0.00029 -0.00001 0.00000 -0.00000 2.42981 A1 1.71953 0.00000 0.00000 -0.00023 -0.00023 1.71929 A2 2.99140 -0.00008 -0.00000 -0.00075 -0.00076 2.99064 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.869758D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.34 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.0644 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2858 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.5217 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.3944 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00823262 RMS(Int)= 0.00817637 Iteration 2 RMS(Cart)= 0.00002026 RMS(Int)= 0.00817636 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00817636 Iteration 1 RMS(Cart)= 0.00269550 RMS(Int)= 0.00267936 Iteration 2 RMS(Cart)= 0.00088313 RMS(Int)= 0.00295988 Iteration 3 RMS(Cart)= 0.00028943 RMS(Int)= 0.00315715 Iteration 4 RMS(Cart)= 0.00009486 RMS(Int)= 0.00323064 Iteration 5 RMS(Cart)= 0.00003109 RMS(Int)= 0.00325559 Iteration 6 RMS(Cart)= 0.00001019 RMS(Int)= 0.00326385 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00326657 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326746 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071255 0.000000 -0.323197 2 17 0 0.091653 -0.000000 4.033759 3 1 0 0.176559 -0.000000 2.741049 4 1 0 -1.351926 -0.000000 -0.410159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.360000 0.000000 3 H 3.074250 1.295495 0.000000 4 H 1.283620 4.672507 3.502339 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.1940966 1.4926776 1.4855972 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.0312323732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.62D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000919 -0.000000 0.004114 Rot= 1.000000 -0.000000 -0.000392 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672728094 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028464 -0.000000000 0.000916279 2 17 0.000327756 -0.000000000 -0.006502314 3 1 -0.000357679 0.000000000 0.005590818 4 1 0.000001459 0.000000000 -0.000004782 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502314 RMS 0.002493543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081988 RMS 0.001893280 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04995 R2 -0.03417 0.05319 R3 0.02666 -0.01821 0.32015 R4 0.06522 -0.04494 -0.01849 0.16142 A1 -0.00235 0.00185 0.00092 0.00330 0.01195 A2 -0.00758 0.01207 -0.00512 -0.01366 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00774 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15757 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03534140D-04 EMin= 3.01816158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687520 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23921 -0.00244 0.00000 0.00000 -0.00000 8.23921 R2 5.80949 0.00153 0.00000 0.01962 0.01963 5.82912 R3 2.42569 -0.00000 0.00000 -0.00004 -0.00004 2.42565 R4 2.44813 -0.00408 0.00000 -0.01846 -0.01846 2.42967 A1 1.71929 0.00001 0.00000 0.00156 0.00156 1.72085 A2 2.99531 0.00037 0.00000 -0.00491 -0.00490 2.99041 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002898 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.014544 0.001800 NO RMS Displacement 0.006875 0.001200 NO Predicted change in Energy=-5.180177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072352 0.000000 -0.325572 2 17 0 0.090613 -0.000000 4.031381 3 1 0 0.179736 -0.000000 2.748745 4 1 0 -1.352965 -0.000000 -0.413102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.360000 0.000000 3 H 3.084636 1.285728 0.000000 4 H 1.283601 4.673044 3.513751 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0259845 1.4925820 1.4854988 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 54.0735239424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.62D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001859 0.000000 -0.003993 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672780325 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033134 -0.000000000 0.000889128 2 17 -0.000034463 -0.000000000 -0.000890119 3 1 0.000001661 0.000000000 0.000001165 4 1 -0.000000331 0.000000000 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890119 RMS 0.000363450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598866 RMS 0.000276012 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2286D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04994 R2 -0.03416 0.05318 R3 0.02667 -0.01822 0.32015 R4 0.06525 -0.04498 -0.01848 0.16160 A1 -0.00235 0.00185 0.00092 0.00330 0.01195 A2 -0.00766 0.01215 -0.00512 -0.01382 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00777 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15788 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01826787D-03 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00051083 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23921 -0.00060 -0.00000 0.00000 0.00000 8.23921 R2 5.82912 -0.00029 0.00001 0.00020 0.00021 5.82933 R3 2.42565 0.00000 -0.00000 0.00000 0.00000 2.42565 R4 2.42967 -0.00029 -0.00001 0.00000 -0.00000 2.42967 A1 1.72085 0.00000 0.00000 -0.00024 -0.00024 1.72061 A2 2.99041 -0.00008 -0.00000 -0.00079 -0.00079 2.98961 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-6.753814D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.36 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.0846 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2857 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.5977 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.3376 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00823704 RMS(Int)= 0.00817512 Iteration 2 RMS(Cart)= 0.00002050 RMS(Int)= 0.00817510 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00817510 Iteration 1 RMS(Cart)= 0.00269610 RMS(Int)= 0.00267814 Iteration 2 RMS(Cart)= 0.00088305 RMS(Int)= 0.00295849 Iteration 3 RMS(Cart)= 0.00028932 RMS(Int)= 0.00315558 Iteration 4 RMS(Cart)= 0.00009480 RMS(Int)= 0.00322898 Iteration 5 RMS(Cart)= 0.00003106 RMS(Int)= 0.00325389 Iteration 6 RMS(Cart)= 0.00001018 RMS(Int)= 0.00326214 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00326485 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326574 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073584 0.000000 -0.333027 2 17 0 0.093953 -0.000000 4.043768 3 1 0 0.178870 -0.000000 2.751138 4 1 0 -1.354206 -0.000000 -0.420427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.380000 0.000000 3 H 3.094480 1.295416 0.000000 4 H 1.283601 4.693208 3.522662 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2273315 1.4790098 1.4720589 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.8431007702 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.62D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000895 -0.000000 0.004109 Rot= 1.000000 -0.000000 -0.000389 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672694579 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029084 -0.000000000 0.000911884 2 17 0.000327168 -0.000000000 -0.006498301 3 1 -0.000357732 0.000000000 0.005591184 4 1 0.000001479 0.000000000 -0.000004767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498301 RMS 0.002492600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081564 RMS 0.001892726 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04994 R2 -0.03416 0.05318 R3 0.02667 -0.01822 0.32015 R4 0.06525 -0.04498 -0.01848 0.16160 A1 -0.00235 0.00185 0.00092 0.00330 0.01195 A2 -0.00766 0.01215 -0.00512 -0.01382 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00777 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15780 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03469320D-04 EMin= 3.01683041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688200 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00244 0.00000 0.00000 -0.00000 8.27700 R2 5.84772 0.00153 0.00000 0.01963 0.01964 5.86735 R3 2.42565 -0.00000 0.00000 -0.00004 -0.00004 2.42562 R4 2.44798 -0.00408 0.00000 -0.01845 -0.01844 2.42954 A1 1.72061 0.00001 0.00000 0.00155 0.00155 1.72216 A2 2.99432 0.00038 0.00000 -0.00495 -0.00495 2.98937 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002900 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.014536 0.001800 NO RMS Displacement 0.006882 0.001200 NO Predicted change in Energy=-5.176929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074681 0.000000 -0.335405 2 17 0 0.092882 -0.000000 4.041388 3 1 0 0.182079 -0.000000 2.758830 4 1 0 -1.355247 -0.000000 -0.423361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.380000 0.000000 3 H 3.104870 1.285656 0.000000 4 H 1.283582 4.693725 3.534078 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0540013 1.4789154 1.4719616 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.8854977059 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.62D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001864 0.000000 -0.003997 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672746779 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033722 -0.000000000 0.000885126 2 17 -0.000035139 -0.000000000 -0.000886329 3 1 0.000001741 0.000000000 0.000001378 4 1 -0.000000323 0.000000000 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886329 RMS 0.000361871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596365 RMS 0.000274839 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2304D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04993 R2 -0.03415 0.05318 R3 0.02667 -0.01822 0.32015 R4 0.06528 -0.04501 -0.01848 0.16178 A1 -0.00235 0.00185 0.00092 0.00331 0.01195 A2 -0.00773 0.01222 -0.00512 -0.01398 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00781 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15810 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01732960D-03 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00053846 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.27700 -0.00060 -0.00000 0.00000 0.00000 8.27700 R2 5.86735 -0.00029 0.00001 0.00021 0.00022 5.86758 R3 2.42562 0.00000 -0.00000 0.00000 0.00000 2.42562 R4 2.42954 -0.00029 -0.00001 0.00000 -0.00000 2.42953 A1 1.72216 0.00000 0.00000 -0.00026 -0.00026 1.72191 A2 2.98937 -0.00008 -0.00000 -0.00083 -0.00083 2.98854 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000856 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-7.867013D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.38 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.1049 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2857 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.6727 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.2782 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824167 RMS(Int)= 0.00817380 Iteration 2 RMS(Cart)= 0.00002075 RMS(Int)= 0.00817379 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00817379 Iteration 1 RMS(Cart)= 0.00269673 RMS(Int)= 0.00267686 Iteration 2 RMS(Cart)= 0.00088298 RMS(Int)= 0.00295704 Iteration 3 RMS(Cart)= 0.00028920 RMS(Int)= 0.00315394 Iteration 4 RMS(Cart)= 0.00009473 RMS(Int)= 0.00322724 Iteration 5 RMS(Cart)= 0.00003103 RMS(Int)= 0.00325211 Iteration 6 RMS(Cart)= 0.00001016 RMS(Int)= 0.00326034 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00326305 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326394 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075914 0.000000 -0.342864 2 17 0 0.096220 -0.000000 4.053768 3 1 0 0.181216 -0.000000 2.761222 4 1 0 -1.356490 -0.000000 -0.430674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.400000 0.000000 3 H 3.114717 1.295337 0.000000 4 H 1.283583 4.713872 3.542985 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2553940 1.4655294 1.4587050 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.6567584973 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.63D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000872 -0.000000 0.004100 Rot= 1.000000 -0.000000 -0.000385 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672661246 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029628 -0.000000000 0.000906062 2 17 0.000326926 -0.000000000 -0.006492627 3 1 -0.000358062 0.000000000 0.005591309 4 1 0.000001508 0.000000000 -0.000004744 ------------------------------------------------------------------- Cartesian Forces: Max 0.006492627 RMS 0.002491216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004080563 RMS 0.001891850 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04993 R2 -0.03415 0.05318 R3 0.02667 -0.01822 0.32015 R4 0.06528 -0.04501 -0.01848 0.16178 A1 -0.00235 0.00185 0.00092 0.00331 0.01195 A2 -0.00773 0.01222 -0.00512 -0.01398 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00781 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01362 0.15802 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03399390D-04 EMin= 3.01556971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688925 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.31479 -0.00243 0.00000 0.00000 -0.00000 8.31479 R2 5.88596 0.00153 0.00000 0.01964 0.01965 5.90561 R3 2.42562 -0.00000 0.00000 -0.00003 -0.00003 2.42559 R4 2.44783 -0.00408 0.00000 -0.01844 -0.01843 2.42940 A1 1.72191 0.00001 0.00000 0.00154 0.00154 1.72345 A2 2.99328 0.00038 0.00000 -0.00501 -0.00501 2.98827 A3 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.014526 0.001800 NO RMS Displacement 0.006889 0.001200 NO Predicted change in Energy=-5.173425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077012 0.000000 -0.345247 2 17 0 0.095116 -0.000000 4.051385 3 1 0 0.184460 -0.000000 2.768909 4 1 0 -1.357532 -0.000000 -0.433596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.400000 0.000000 3 H 3.125113 1.285584 0.000000 4 H 1.283565 4.714365 3.554403 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0760847 1.4654363 1.4586089 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.6992589341 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.62D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001869 -0.000000 -0.004003 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672713412 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034233 -0.000000000 0.000879665 2 17 -0.000035752 -0.000000000 -0.000881081 3 1 0.000001831 0.000000000 0.000001590 4 1 -0.000000312 0.000000000 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881081 RMS 0.000359695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592890 RMS 0.000273215 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-05 DEPred=-5.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2328D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04992 R2 -0.03414 0.05317 R3 0.02667 -0.01822 0.32015 R4 0.06532 -0.04505 -0.01847 0.16196 A1 -0.00234 0.00185 0.00092 0.00331 0.01195 A2 -0.00781 0.01229 -0.00512 -0.01415 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00785 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15833 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01647964D-03 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00057125 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.31479 -0.00059 -0.00000 0.00000 0.00000 8.31479 R2 5.90561 -0.00029 0.00001 0.00023 0.00024 5.90585 R3 2.42559 0.00000 -0.00000 0.00000 0.00000 2.42559 R4 2.42940 -0.00029 -0.00001 0.00000 -0.00001 2.42940 A1 1.72345 0.00000 0.00000 -0.00027 -0.00027 1.72317 A2 2.98827 -0.00008 -0.00000 -0.00088 -0.00088 2.98739 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000908 0.001800 YES RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-9.254306D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.4 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.1251 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2836 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2856 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.7463 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.2155 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824656 RMS(Int)= 0.00817241 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00817240 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00817240 Iteration 1 RMS(Cart)= 0.00269738 RMS(Int)= 0.00267551 Iteration 2 RMS(Cart)= 0.00088289 RMS(Int)= 0.00295550 Iteration 3 RMS(Cart)= 0.00028908 RMS(Int)= 0.00315220 Iteration 4 RMS(Cart)= 0.00009466 RMS(Int)= 0.00322540 Iteration 5 RMS(Cart)= 0.00003100 RMS(Int)= 0.00325022 Iteration 6 RMS(Cart)= 0.00001015 RMS(Int)= 0.00325844 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00326114 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326203 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078244 0.000000 -0.352710 2 17 0 0.098448 -0.000000 4.063756 3 1 0 0.183604 -0.000000 2.771299 4 1 0 -1.358776 -0.000000 -0.440893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.420000 0.000000 3 H 3.134964 1.295260 0.000000 4 H 1.283565 4.734488 3.563301 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 313.2768631 1.4522333 1.4455324 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.4721837899 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.63D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000848 -0.000000 0.004088 Rot= 1.000000 -0.000000 -0.000381 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672628148 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030089 -0.000000000 0.000898882 2 17 0.000327083 0.000000000 -0.006485312 3 1 -0.000358711 -0.000000000 0.005591152 4 1 0.000001539 0.000000000 -0.000004722 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485312 RMS 0.002489391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004078989 RMS 0.001890654 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04992 R2 -0.03414 0.05317 R3 0.02667 -0.01822 0.32015 R4 0.06532 -0.04505 -0.01847 0.16196 A1 -0.00234 0.00185 0.00092 0.00331 0.01195 A2 -0.00781 0.01229 -0.00512 -0.01415 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00785 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15825 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03322801D-04 EMin= 3.01438827D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689700 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.00243 0.00000 0.00000 -0.00000 8.35259 R2 5.92422 0.00153 0.00000 0.01965 0.01966 5.94388 R3 2.42559 -0.00000 0.00000 -0.00003 -0.00003 2.42555 R4 2.44769 -0.00408 0.00000 -0.01842 -0.01842 2.42927 A1 1.72317 0.00001 0.00000 0.00153 0.00153 1.72470 A2 2.99218 0.00038 0.00000 -0.00507 -0.00507 2.98711 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.014517 0.001800 NO RMS Displacement 0.006896 0.001200 NO Predicted change in Energy=-5.169589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079342 0.000000 -0.355098 2 17 0 0.097310 -0.000000 4.061370 3 1 0 0.186885 -0.000000 2.778981 4 1 0 -1.359821 -0.000000 -0.443802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.420000 0.000000 3 H 3.145366 1.285514 0.000000 4 H 1.283547 4.734955 3.574720 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 313.0912104 1.4521414 1.4454374 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.5147841914 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.63D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001874 -0.000000 -0.004009 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672680277 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034655 -0.000000000 0.000872829 2 17 -0.000036300 0.000000000 -0.000874437 3 1 0.000001944 0.000000000 0.000001786 4 1 -0.000000298 0.000000000 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874437 RMS 0.000356954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588487 RMS 0.000271164 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-05 DEPred=-5.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2355D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04991 R2 -0.03413 0.05316 R3 0.02667 -0.01822 0.32015 R4 0.06535 -0.04508 -0.01847 0.16215 A1 -0.00234 0.00184 0.00092 0.00332 0.01195 A2 -0.00789 0.01237 -0.00512 -0.01433 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00789 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15856 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01573138D-03 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00060864 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.00059 -0.00000 0.00000 0.00000 8.35259 R2 5.94388 -0.00028 0.00001 0.00025 0.00026 5.94414 R3 2.42555 0.00000 -0.00000 0.00000 0.00000 2.42555 R4 2.42927 -0.00028 -0.00001 0.00000 -0.00001 2.42926 A1 1.72470 0.00000 0.00000 -0.00029 -0.00029 1.72441 A2 2.98711 -0.00008 -0.00000 -0.00094 -0.00094 2.98617 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.097561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.42 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.1454 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2855 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.8182 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.149 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825174 RMS(Int)= 0.00817093 Iteration 2 RMS(Cart)= 0.00002126 RMS(Int)= 0.00817092 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00817092 Iteration 1 RMS(Cart)= 0.00269808 RMS(Int)= 0.00267408 Iteration 2 RMS(Cart)= 0.00088281 RMS(Int)= 0.00295387 Iteration 3 RMS(Cart)= 0.00028894 RMS(Int)= 0.00315036 Iteration 4 RMS(Cart)= 0.00009458 RMS(Int)= 0.00322345 Iteration 5 RMS(Cart)= 0.00003096 RMS(Int)= 0.00324823 Iteration 6 RMS(Cart)= 0.00001014 RMS(Int)= 0.00325643 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00325912 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00326000 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00326029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080574 0.000000 -0.362568 2 17 0 0.100634 -0.000000 4.073732 3 1 0 0.186038 -0.000000 2.781368 4 1 0 -1.361066 -0.000000 -0.451081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.440000 0.000000 3 H 3.155221 1.295183 0.000000 4 H 1.283548 4.755050 3.583610 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 313.2908183 1.4391182 1.4325378 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.2893527318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.63D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000826 -0.000000 0.004075 Rot= 1.000000 -0.000000 -0.000377 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672595337 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030467 -0.000000000 0.000890445 2 17 0.000327679 0.000000000 -0.006476409 3 1 -0.000359722 -0.000000000 0.005590670 4 1 0.000001575 0.000000000 -0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.006476409 RMS 0.002487135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004076852 RMS 0.001889144 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04991 R2 -0.03413 0.05316 R3 0.02667 -0.01822 0.32015 R4 0.06535 -0.04508 -0.01847 0.16215 A1 -0.00234 0.00184 0.00092 0.00332 0.01195 A2 -0.00789 0.01237 -0.00512 -0.01433 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00789 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15847 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03237563D-04 EMin= 3.01329994D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00690527 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00242 0.00000 0.00000 -0.00000 8.39038 R2 5.96250 0.00153 0.00000 0.01966 0.01967 5.98217 R3 2.42555 -0.00000 0.00000 -0.00003 -0.00003 2.42552 R4 2.44754 -0.00408 0.00000 -0.01841 -0.01840 2.42914 A1 1.72441 0.00001 0.00000 0.00152 0.00152 1.72593 A2 2.99100 0.00039 0.00000 -0.00512 -0.00512 2.98588 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002905 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014509 0.001800 NO RMS Displacement 0.006905 0.001200 NO Predicted change in Energy=-5.165321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081673 0.000000 -0.364959 2 17 0 0.099463 -0.000000 4.071344 3 1 0 0.189355 -0.000000 2.789046 4 1 0 -1.362113 -0.000000 -0.453979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.440000 0.000000 3 H 3.165629 1.285445 0.000000 4 H 1.283530 4.755497 3.595033 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0990248 1.4390275 1.4324439 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.3320473927 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.63D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001879 0.000000 -0.004014 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672647424 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035004 -0.000000000 0.000864741 2 17 -0.000036781 -0.000000000 -0.000866503 3 1 0.000002061 0.000000000 0.000001951 4 1 -0.000000284 0.000000000 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866503 RMS 0.000353694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583231 RMS 0.000268718 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.21D-05 DEPred=-5.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2380D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04989 R2 -0.03411 0.05314 R3 0.02667 -0.01822 0.32015 R4 0.06537 -0.04511 -0.01847 0.16234 A1 -0.00234 0.00184 0.00092 0.00333 0.01195 A2 -0.00797 0.01246 -0.00512 -0.01452 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00793 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.15879 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01511036D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00064638 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00058 -0.00000 0.00000 0.00000 8.39038 R2 5.98217 -0.00028 0.00001 0.00026 0.00028 5.98245 R3 2.42552 0.00000 -0.00000 0.00000 0.00000 2.42552 R4 2.42914 -0.00028 -0.00001 0.00000 -0.00001 2.42913 A1 1.72593 0.00000 0.00000 -0.00031 -0.00031 1.72562 A2 2.98588 -0.00008 -0.00000 -0.00100 -0.00100 2.98489 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.286512D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.44 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.1656 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2854 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.8884 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.0785 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00825720 RMS(Int)= 0.00816937 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00816936 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00816936 Iteration 1 RMS(Cart)= 0.00269881 RMS(Int)= 0.00267256 Iteration 2 RMS(Cart)= 0.00088271 RMS(Int)= 0.00295215 Iteration 3 RMS(Cart)= 0.00028881 RMS(Int)= 0.00314841 Iteration 4 RMS(Cart)= 0.00009450 RMS(Int)= 0.00322139 Iteration 5 RMS(Cart)= 0.00003092 RMS(Int)= 0.00324612 Iteration 6 RMS(Cart)= 0.00001012 RMS(Int)= 0.00325430 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00325699 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00325787 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00325816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082905 0.000000 -0.372436 2 17 0 0.102778 -0.000000 4.083697 3 1 0 0.188518 -0.000000 2.791431 4 1 0 -1.363360 -0.000000 -0.461241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.460000 0.000000 3 H 3.175488 1.295107 0.000000 4 H 1.283531 4.775565 3.603915 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2975192 1.4261807 1.4197180 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.1082384647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000803 0.000000 0.004063 Rot= 1.000000 0.000000 -0.000372 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672562859 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030764 -0.000000000 0.000880883 2 17 0.000328696 0.000000000 -0.006466035 3 1 -0.000361077 -0.000000000 0.005589848 4 1 0.000001617 0.000000000 -0.000004696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466035 RMS 0.002484474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004074185 RMS 0.001887344 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04989 R2 -0.03411 0.05314 R3 0.02667 -0.01822 0.32015 R4 0.06537 -0.04511 -0.01847 0.16234 A1 -0.00234 0.00184 0.00092 0.00333 0.01195 A2 -0.00797 0.01246 -0.00512 -0.01452 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00793 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15871 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03142692D-04 EMin= 3.01232654D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00691442 RMS(Int)= 0.00001288 Iteration 2 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.42818 -0.00241 0.00000 0.00000 -0.00000 8.42818 R2 6.00080 0.00154 0.00000 0.01967 0.01968 6.02048 R3 2.42552 -0.00000 0.00000 -0.00003 -0.00003 2.42549 R4 2.44740 -0.00407 0.00000 -0.01840 -0.01839 2.42901 A1 1.72562 0.00001 0.00000 0.00151 0.00151 1.72713 A2 2.98976 0.00039 0.00000 -0.00518 -0.00518 2.98459 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014503 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-5.160571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084005 0.000000 -0.374830 2 17 0 0.101576 -0.000000 4.081307 3 1 0 0.191870 -0.000000 2.799106 4 1 0 -1.364408 -0.000000 -0.464131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.460000 0.000000 3 H 3.185903 1.285377 0.000000 4 H 1.283514 4.775994 3.615345 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0996840 1.4260911 1.4196251 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 53.1510213256 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001886 0.000000 -0.004017 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672614899 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035275 -0.000000000 0.000855549 2 17 -0.000037191 -0.000000000 -0.000857439 3 1 0.000002184 0.000000000 0.000002092 4 1 -0.000000268 0.000000000 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857439 RMS 0.000349976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577227 RMS 0.000265927 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-05 DEPred=-5.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2405D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04987 R2 -0.03409 0.05312 R3 0.02667 -0.01822 0.32015 R4 0.06540 -0.04514 -0.01847 0.16253 A1 -0.00233 0.00183 0.00092 0.00334 0.01195 A2 -0.00805 0.01254 -0.00512 -0.01472 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00798 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00530 0.01363 0.15903 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01463997D-03 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00068388 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.42818 -0.00058 -0.00000 0.00000 0.00000 8.42818 R2 6.02048 -0.00028 0.00001 0.00028 0.00030 6.02078 R3 2.42549 0.00000 -0.00000 0.00000 0.00000 2.42549 R4 2.42901 -0.00028 -0.00001 0.00000 -0.00001 2.42900 A1 1.72713 0.00000 0.00000 -0.00033 -0.00033 1.72680 A2 2.98459 -0.00008 -0.00000 -0.00105 -0.00106 2.98353 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-1.489208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.46 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.1859 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2854 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 98.9572 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 171.0042 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826293 RMS(Int)= 0.00816773 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00816771 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00816771 Iteration 1 RMS(Cart)= 0.00269957 RMS(Int)= 0.00267097 Iteration 2 RMS(Cart)= 0.00088261 RMS(Int)= 0.00295034 Iteration 3 RMS(Cart)= 0.00028866 RMS(Int)= 0.00314636 Iteration 4 RMS(Cart)= 0.00009442 RMS(Int)= 0.00321922 Iteration 5 RMS(Cart)= 0.00003088 RMS(Int)= 0.00324390 Iteration 6 RMS(Cart)= 0.00001010 RMS(Int)= 0.00325206 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00325474 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00325562 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00325590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085236 0.000000 -0.382312 2 17 0 0.104884 -0.000000 4.093652 3 1 0 0.191041 -0.000000 2.801489 4 1 0 -1.365657 -0.000000 -0.471377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.480000 0.000000 3 H 3.195766 1.295032 0.000000 4 H 1.283514 4.796037 3.624218 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2972134 1.4134176 1.4070697 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.9288141802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000782 -0.000000 0.004051 Rot= 1.000000 -0.000000 -0.000368 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672530753 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030987 -0.000000000 0.000870332 2 17 0.000330124 0.000000000 -0.006454337 3 1 -0.000362772 -0.000000000 0.005588671 4 1 0.000001660 0.000000000 -0.000004666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454337 RMS 0.002481444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004071032 RMS 0.001885277 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04987 R2 -0.03409 0.05312 R3 0.02667 -0.01822 0.32015 R4 0.06540 -0.04514 -0.01847 0.16253 A1 -0.00233 0.00183 0.00092 0.00334 0.01195 A2 -0.00805 0.01254 -0.00512 -0.01472 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00798 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15895 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03037047D-04 EMin= 3.01149107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00692391 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.00241 0.00000 0.00000 -0.00000 8.46597 R2 6.03912 0.00154 0.00000 0.01969 0.01969 6.05882 R3 2.42549 -0.00000 0.00000 -0.00003 -0.00003 2.42546 R4 2.44726 -0.00407 0.00000 -0.01838 -0.01837 2.42888 A1 1.72680 0.00001 0.00000 0.00150 0.00150 1.72830 A2 2.98846 0.00040 0.00000 -0.00524 -0.00524 2.98322 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014495 0.001800 NO RMS Displacement 0.006923 0.001200 NO Predicted change in Energy=-5.155283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086338 0.000000 -0.384710 2 17 0 0.103647 -0.000000 4.091259 3 1 0 0.194431 -0.000000 2.809159 4 1 0 -1.366708 -0.000000 -0.474256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.480000 0.000000 3 H 3.206187 1.285310 0.000000 4 H 1.283497 4.796444 3.635653 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0925898 1.4133291 1.4069779 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.9716818672 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001893 0.000000 -0.004023 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672582740 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035481 -0.000000000 0.000845410 2 17 -0.000037522 -0.000000000 -0.000847437 3 1 0.000002298 0.000000000 0.000002225 4 1 -0.000000256 0.000000000 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847437 RMS 0.000345874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570596 RMS 0.000262846 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.20D-05 DEPred=-5.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2434D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04985 R2 -0.03407 0.05310 R3 0.02667 -0.01822 0.32015 R4 0.06543 -0.04516 -0.01847 0.16273 A1 -0.00233 0.00183 0.00092 0.00335 0.01195 A2 -0.00814 0.01263 -0.00512 -0.01492 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00803 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00530 0.01363 0.15927 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01434378D-03 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.00072321 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.00057 -0.00000 0.00000 0.00000 8.46597 R2 6.05882 -0.00028 0.00001 0.00030 0.00031 6.05913 R3 2.42546 0.00000 -0.00000 0.00000 0.00000 2.42546 R4 2.42888 -0.00028 -0.00001 0.00000 -0.00001 2.42888 A1 1.72830 0.00000 0.00000 -0.00035 -0.00035 1.72796 A2 2.98322 -0.00008 -0.00000 -0.00111 -0.00112 2.98210 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.705918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.48 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.2062 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2853 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.0245 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.9258 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826897 RMS(Int)= 0.00816599 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00816598 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00816598 Iteration 1 RMS(Cart)= 0.00270037 RMS(Int)= 0.00266929 Iteration 2 RMS(Cart)= 0.00088250 RMS(Int)= 0.00294842 Iteration 3 RMS(Cart)= 0.00028850 RMS(Int)= 0.00314419 Iteration 4 RMS(Cart)= 0.00009433 RMS(Int)= 0.00321693 Iteration 5 RMS(Cart)= 0.00003084 RMS(Int)= 0.00324156 Iteration 6 RMS(Cart)= 0.00001008 RMS(Int)= 0.00324970 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00325237 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00325324 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00325353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087568 0.000000 -0.392200 2 17 0 0.106946 -0.000000 4.103594 3 1 0 0.193610 -0.000000 2.811540 4 1 0 -1.367957 -0.000000 -0.481482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.500000 0.000000 3 H 3.216055 1.294957 0.000000 4 H 1.283498 4.816457 3.644514 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2889621 1.4008259 1.3945902 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.7510584360 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000759 -0.000000 0.004037 Rot= 1.000000 -0.000000 -0.000364 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672499050 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031146 -0.000000000 0.000859036 2 17 0.000331973 0.000000000 -0.006441474 3 1 -0.000364822 -0.000000000 0.005587108 4 1 0.000001703 0.000000000 -0.000004670 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441474 RMS 0.002478081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067440 RMS 0.001882972 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04985 R2 -0.03407 0.05310 R3 0.02667 -0.01822 0.32015 R4 0.06543 -0.04516 -0.01847 0.16273 A1 -0.00233 0.00183 0.00092 0.00335 0.01195 A2 -0.00814 0.01263 -0.00512 -0.01492 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00803 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15919 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02919284D-04 EMin= 3.01081669D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00693353 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00240 0.00000 0.00000 -0.00000 8.50377 R2 6.07746 0.00154 0.00000 0.01969 0.01970 6.09717 R3 2.42546 -0.00000 0.00000 -0.00003 -0.00003 2.42543 R4 2.44711 -0.00407 0.00000 -0.01836 -0.01835 2.42876 A1 1.72796 0.00001 0.00000 0.00150 0.00150 1.72946 A2 2.98708 0.00040 0.00000 -0.00529 -0.00528 2.98179 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014492 0.001800 NO RMS Displacement 0.006933 0.001200 NO Predicted change in Energy=-5.149390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088672 0.000000 -0.394598 2 17 0 0.105684 -0.000000 4.101203 3 1 0 0.197032 -0.000000 2.819209 4 1 0 -1.369011 -0.000000 -0.484362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.500000 0.000000 3 H 3.226481 1.285244 0.000000 4 H 1.283482 4.816858 3.655963 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0791858 1.4007382 1.3944991 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.7940007733 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.64D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001900 0.000000 -0.004021 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672550979 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035613 -0.000000000 0.000834553 2 17 -0.000037785 -0.000000000 -0.000836684 3 1 0.000002400 0.000000000 0.000002352 4 1 -0.000000228 0.000000000 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836684 RMS 0.000341471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563460 RMS 0.000259532 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.19D-05 DEPred=-5.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2447D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04982 R2 -0.03405 0.05308 R3 0.02667 -0.01822 0.32015 R4 0.06545 -0.04519 -0.01847 0.16293 A1 -0.00232 0.00182 0.00092 0.00336 0.01195 A2 -0.00824 0.01272 -0.00512 -0.01513 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00807 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00530 0.01363 0.15952 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01426248D-03 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00075022 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.50377 -0.00056 -0.00000 0.00000 0.00000 8.50377 R2 6.09717 -0.00027 0.00001 0.00032 0.00033 6.09750 R3 2.42543 0.00000 -0.00000 0.00000 0.00000 2.42543 R4 2.42876 -0.00027 -0.00001 0.00000 -0.00001 2.42875 A1 1.72946 0.00000 0.00000 -0.00036 -0.00036 1.72910 A2 2.98179 -0.00008 -0.00000 -0.00116 -0.00116 2.98063 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-1.881588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.5 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.2265 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2852 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.0906 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.8441 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827518 RMS(Int)= 0.00816419 Iteration 2 RMS(Cart)= 0.00002238 RMS(Int)= 0.00816418 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00816418 Iteration 1 RMS(Cart)= 0.00270118 RMS(Int)= 0.00266755 Iteration 2 RMS(Cart)= 0.00088238 RMS(Int)= 0.00294644 Iteration 3 RMS(Cart)= 0.00028834 RMS(Int)= 0.00314195 Iteration 4 RMS(Cart)= 0.00009423 RMS(Int)= 0.00321456 Iteration 5 RMS(Cart)= 0.00003080 RMS(Int)= 0.00323913 Iteration 6 RMS(Cart)= 0.00001007 RMS(Int)= 0.00324725 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00324991 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00325078 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00325107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089902 0.000000 -0.402090 2 17 0 0.108985 -0.000000 4.113532 3 1 0 0.196210 -0.000000 2.821589 4 1 0 -1.370261 -0.000000 -0.491579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.520000 0.000000 3 H 3.236351 1.294884 0.000000 4 H 1.283483 4.836861 3.664821 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2764159 1.3884018 1.3822757 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.5749361455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000738 -0.000000 0.004030 Rot= 1.000000 -0.000000 -0.000361 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672467775 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031239 -0.000000000 0.000847089 2 17 0.000334109 0.000000000 -0.006427687 3 1 -0.000367108 -0.000000000 0.005585262 4 1 0.000001759 0.000000000 -0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006427687 RMS 0.002474457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004063503 RMS 0.001880483 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04982 R2 -0.03405 0.05308 R3 0.02667 -0.01822 0.32015 R4 0.06545 -0.04519 -0.01847 0.16293 A1 -0.00232 0.00182 0.00092 0.00336 0.01195 A2 -0.00824 0.01272 -0.00512 -0.01513 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00807 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15944 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02793248D-04 EMin= 3.01032867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00694395 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.54156 -0.00239 0.00000 0.00000 -0.00000 8.54156 R2 6.11582 0.00154 0.00000 0.01970 0.01971 6.13553 R3 2.42543 -0.00000 0.00000 -0.00003 -0.00003 2.42540 R4 2.44698 -0.00406 0.00000 -0.01835 -0.01834 2.42864 A1 1.72910 0.00001 0.00000 0.00151 0.00151 1.73060 A2 2.98566 0.00041 0.00000 -0.00533 -0.00533 2.98033 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002912 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014491 0.001800 NO RMS Displacement 0.006943 0.001200 NO Predicted change in Energy=-5.143084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091010 0.000000 -0.404487 2 17 0 0.107698 -0.000000 4.111143 3 1 0 0.199662 -0.000000 2.829258 4 1 0 -1.371318 -0.000000 -0.494462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.520000 0.000000 3 H 3.246782 1.285180 0.000000 4 H 1.283466 4.837261 3.676288 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0617038 1.3883148 1.3821853 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.6179478839 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001909 0.000000 -0.004018 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672519641 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035728 -0.000000000 0.000823042 2 17 -0.000037988 -0.000000000 -0.000825297 3 1 0.000002490 0.000000000 0.000002484 4 1 -0.000000229 0.000000000 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825297 RMS 0.000336804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555896 RMS 0.000256021 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.19D-05 DEPred=-5.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2460D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04979 R2 -0.03402 0.05306 R3 0.02667 -0.01822 0.32015 R4 0.06547 -0.04521 -0.01847 0.16313 A1 -0.00232 0.00182 0.00092 0.00337 0.01195 A2 -0.00833 0.01281 -0.00512 -0.01534 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00813 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00530 0.01363 0.15977 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01438855D-03 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00077886 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.54156 -0.00056 -0.00000 0.00000 0.00000 8.54156 R2 6.13553 -0.00027 0.00001 0.00033 0.00035 6.13588 R3 2.42540 0.00000 -0.00000 0.00000 0.00000 2.42540 R4 2.42864 -0.00027 -0.00001 0.00000 -0.00001 2.42863 A1 1.73060 0.00000 0.00000 -0.00037 -0.00037 1.73023 A2 2.98033 -0.00008 -0.00000 -0.00120 -0.00120 2.97912 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-2.066358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.52 -DE/DX = -0.0006 ! ! R2 R(1,3) 3.2468 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2852 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.1563 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.7602 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828158 RMS(Int)= 0.00816233 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00816232 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00816232 Iteration 1 RMS(Cart)= 0.00270201 RMS(Int)= 0.00266574 Iteration 2 RMS(Cart)= 0.00088225 RMS(Int)= 0.00294439 Iteration 3 RMS(Cart)= 0.00028817 RMS(Int)= 0.00313964 Iteration 4 RMS(Cart)= 0.00009414 RMS(Int)= 0.00321211 Iteration 5 RMS(Cart)= 0.00003075 RMS(Int)= 0.00323662 Iteration 6 RMS(Cart)= 0.00001005 RMS(Int)= 0.00324472 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00324737 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00324824 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00324852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092239 0.000000 -0.411982 2 17 0 0.111000 -0.000000 4.123466 3 1 0 0.198839 -0.000000 2.831637 4 1 0 -1.372568 -0.000000 -0.501669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.540000 0.000000 3 H 3.256654 1.294812 0.000000 4 H 1.283467 4.857248 3.685139 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2595645 1.3761424 1.3701235 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.4004241578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000715 -0.000000 0.004022 Rot= 1.000000 -0.000000 -0.000358 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672436949 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031277 -0.000000000 0.000834572 2 17 0.000336512 0.000000000 -0.006413090 3 1 -0.000369613 -0.000000000 0.005583165 4 1 0.000001823 0.000000000 -0.000004647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006413090 RMS 0.002470607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004059266 RMS 0.001877833 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04979 R2 -0.03402 0.05306 R3 0.02667 -0.01822 0.32015 R4 0.06547 -0.04521 -0.01847 0.16313 A1 -0.00232 0.00182 0.00092 0.00337 0.01195 A2 -0.00833 0.01281 -0.00512 -0.01534 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00813 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01362 0.15969 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02660404D-04 EMin= 3.01003854D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00695517 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.00238 0.00000 0.00000 -0.00000 8.57936 R2 6.15418 0.00155 0.00000 0.01971 0.01972 6.17391 R3 2.42540 -0.00000 0.00000 -0.00003 -0.00003 2.42537 R4 2.44684 -0.00406 0.00000 -0.01833 -0.01832 2.42852 A1 1.73023 0.00001 0.00000 0.00151 0.00151 1.73174 A2 2.98420 0.00041 0.00000 -0.00539 -0.00539 2.97882 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002913 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014489 0.001800 NO RMS Displacement 0.006954 0.001200 NO Predicted change in Energy=-5.136436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093349 0.000000 -0.414379 2 17 0 0.109684 -0.000000 4.121078 3 1 0 0.202326 -0.000000 2.839304 4 1 0 -1.373629 -0.000000 -0.504551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.540000 0.000000 3 H 3.267091 1.285117 0.000000 4 H 1.283451 4.857639 3.696620 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0389074 1.3760563 1.3700339 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.4435033381 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001918 0.000000 -0.004018 Rot= 1.000000 0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672488749 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035778 -0.000000000 0.000810946 2 17 -0.000038132 -0.000000000 -0.000813365 3 1 0.000002567 0.000000000 0.000002647 4 1 -0.000000212 0.000000000 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813365 RMS 0.000331906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547954 RMS 0.000252335 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-05 DEPred=-5.14D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2481D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04976 R2 -0.03399 0.05303 R3 0.02667 -0.01822 0.32015 R4 0.06549 -0.04523 -0.01847 0.16334 A1 -0.00231 0.00181 0.00092 0.00338 0.01195 A2 -0.00843 0.01291 -0.00512 -0.01556 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00818 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00530 0.01363 0.16003 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01474736D-03 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00080746 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.00055 -0.00000 0.00000 0.00000 8.57936 R2 6.17391 -0.00026 0.00001 0.00035 0.00036 6.17427 R3 2.42537 0.00000 -0.00000 0.00000 0.00000 2.42537 R4 2.42852 -0.00026 -0.00001 0.00000 -0.00001 2.42851 A1 1.73174 0.00000 0.00000 -0.00039 -0.00039 1.73135 A2 2.97882 -0.00008 -0.00000 -0.00124 -0.00125 2.97757 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000807 0.001200 YES Predicted change in Energy=-2.253180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.54 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.2671 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2851 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.2212 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.6736 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828818 RMS(Int)= 0.00816040 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00816038 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00816038 Iteration 1 RMS(Cart)= 0.00270286 RMS(Int)= 0.00266387 Iteration 2 RMS(Cart)= 0.00088211 RMS(Int)= 0.00294227 Iteration 3 RMS(Cart)= 0.00028799 RMS(Int)= 0.00313723 Iteration 4 RMS(Cart)= 0.00009403 RMS(Int)= 0.00320956 Iteration 5 RMS(Cart)= 0.00003071 RMS(Int)= 0.00323402 Iteration 6 RMS(Cart)= 0.00001003 RMS(Int)= 0.00324209 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00324473 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00324560 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00324588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094577 0.000000 -0.421879 2 17 0 0.112988 -0.000000 4.133394 3 1 0 0.201500 -0.000000 2.841683 4 1 0 -1.374879 -0.000000 -0.511747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.560000 0.000000 3 H 3.276964 1.294741 0.000000 4 H 1.283452 4.877610 3.705463 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.2374918 1.3640449 1.3581307 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.2275027158 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000693 -0.000000 0.004013 Rot= 1.000000 -0.000000 -0.000355 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672406594 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031259 -0.000000000 0.000821532 2 17 0.000339206 0.000000000 -0.006397720 3 1 -0.000372362 -0.000000000 0.005580810 4 1 0.000001896 0.000000000 -0.000004623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397720 RMS 0.002466541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054746 RMS 0.001875031 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04976 R2 -0.03399 0.05303 R3 0.02667 -0.01822 0.32015 R4 0.06549 -0.04523 -0.01847 0.16334 A1 -0.00231 0.00181 0.00092 0.00338 0.01195 A2 -0.00843 0.01291 -0.00512 -0.01556 -0.00356 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00818 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.15994 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02520830D-04 EMin= 3.00996724D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00696643 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00237 0.00000 0.00000 -0.00000 8.61715 R2 6.19257 0.00155 0.00000 0.01973 0.01974 6.21230 R3 2.42537 -0.00000 0.00000 -0.00003 -0.00003 2.42534 R4 2.44671 -0.00405 0.00000 -0.01831 -0.01830 2.42840 A1 1.73135 0.00001 0.00000 0.00150 0.00150 1.73285 A2 2.98270 0.00042 0.00000 -0.00545 -0.00545 2.97726 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014485 0.001800 NO RMS Displacement 0.006965 0.001200 NO Predicted change in Energy=-5.129452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095690 0.000000 -0.424278 2 17 0 0.111640 -0.000000 4.131006 3 1 0 0.205024 -0.000000 2.849348 4 1 0 -1.375943 -0.000000 -0.514624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.560000 0.000000 3 H 3.287408 1.285056 0.000000 4 H 1.283436 4.877990 3.716956 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0103368 1.3639597 1.3580420 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.2706472437 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.65D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001927 -0.000000 -0.004019 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672458324 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035777 -0.000000000 0.000798314 2 17 -0.000038228 -0.000000000 -0.000800904 3 1 0.000002644 0.000000000 0.000002813 4 1 -0.000000193 0.000000000 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800904 RMS 0.000326791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539655 RMS 0.000248485 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-05 DEPred=-5.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2505D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03396 0.05300 R3 0.02667 -0.01822 0.32015 R4 0.06550 -0.04525 -0.01847 0.16355 A1 -0.00231 0.00181 0.00092 0.00339 0.01195 A2 -0.00852 0.01301 -0.00512 -0.01579 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00823 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.16029 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01535252D-03 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00083786 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.61715 -0.00054 -0.00000 0.00000 0.00000 8.61715 R2 6.21230 -0.00026 0.00002 0.00036 0.00038 6.21268 R3 2.42534 0.00000 -0.00000 0.00000 0.00000 2.42535 R4 2.42840 -0.00026 -0.00001 0.00000 -0.00001 2.42839 A1 1.73285 0.00000 0.00000 -0.00041 -0.00041 1.73245 A2 2.97726 -0.00008 -0.00000 -0.00129 -0.00129 2.97596 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-2.457491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.56 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.2874 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2851 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.2851 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.5842 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829500 RMS(Int)= 0.00815839 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00815838 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00815838 Iteration 1 RMS(Cart)= 0.00270373 RMS(Int)= 0.00266193 Iteration 2 RMS(Cart)= 0.00088197 RMS(Int)= 0.00294006 Iteration 3 RMS(Cart)= 0.00028781 RMS(Int)= 0.00313473 Iteration 4 RMS(Cart)= 0.00009393 RMS(Int)= 0.00320692 Iteration 5 RMS(Cart)= 0.00003066 RMS(Int)= 0.00323131 Iteration 6 RMS(Cart)= 0.00001001 RMS(Int)= 0.00323936 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00324200 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00324286 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00324314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096916 0.000000 -0.431782 2 17 0 0.114945 -0.000000 4.143315 3 1 0 0.204196 -0.000000 2.851725 4 1 0 -1.377193 -0.000000 -0.521807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.580000 0.000000 3 H 3.297284 1.294671 0.000000 4 H 1.283438 4.897943 3.725789 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 313.2094536 1.3521067 1.3462948 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.0561521518 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000670 -0.000000 0.004004 Rot= 1.000000 -0.000000 -0.000352 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672376730 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031183 -0.000000000 0.000808017 2 17 0.000342203 0.000000000 -0.006381605 3 1 -0.000375367 -0.000000000 0.005578182 4 1 0.000001981 0.000000000 -0.000004594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006381605 RMS 0.002462263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004049949 RMS 0.001872081 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03396 0.05300 R3 0.02667 -0.01822 0.32015 R4 0.06550 -0.04525 -0.01847 0.16355 A1 -0.00231 0.00181 0.00092 0.00339 0.01195 A2 -0.00852 0.01301 -0.00512 -0.01579 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00823 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.16020 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02374030D-04 EMin= 3.01013287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00697773 RMS(Int)= 0.00001435 Iteration 2 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.65495 -0.00236 0.00000 0.00000 -0.00000 8.65494 R2 6.23096 0.00155 0.00000 0.01974 0.01975 6.25071 R3 2.42535 -0.00000 0.00000 -0.00003 -0.00003 2.42532 R4 2.44657 -0.00405 0.00000 -0.01829 -0.01828 2.42829 A1 1.73245 0.00001 0.00000 0.00150 0.00150 1.73394 A2 2.98115 0.00042 0.00000 -0.00551 -0.00551 2.97565 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014479 0.001800 NO RMS Displacement 0.006976 0.001200 NO Predicted change in Energy=-5.122107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098031 0.000000 -0.434183 2 17 0 0.113565 -0.000000 4.140926 3 1 0 0.207758 -0.000000 2.859387 4 1 0 -1.378259 -0.000000 -0.524677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.580000 0.000000 3 H 3.307735 1.284996 0.000000 4 H 1.283422 4.898305 3.737291 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.9751500 1.3520224 1.3462070 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 52.0993600666 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001936 -0.000000 -0.004022 Rot= 1.000000 -0.000000 0.000023 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672428387 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035725 -0.000000000 0.000785203 2 17 -0.000038280 0.000000000 -0.000787956 3 1 0.000002724 0.000000000 0.000002973 4 1 -0.000000169 0.000000000 -0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787956 RMS 0.000321478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531033 RMS 0.000244486 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-05 DEPred=-5.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2534D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04970 R2 -0.03393 0.05296 R3 0.02667 -0.01822 0.32015 R4 0.06552 -0.04526 -0.01848 0.16376 A1 -0.00230 0.00180 0.00092 0.00340 0.01195 A2 -0.00862 0.01310 -0.00512 -0.01602 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00829 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01363 0.16055 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01622380D-03 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00087056 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.65494 -0.00053 -0.00000 0.00000 0.00000 8.65495 R2 6.25071 -0.00025 0.00002 0.00038 0.00040 6.25111 R3 2.42532 0.00000 -0.00000 0.00000 0.00000 2.42532 R4 2.42829 -0.00026 -0.00002 0.00000 -0.00001 2.42828 A1 1.73394 0.00000 0.00000 -0.00042 -0.00042 1.73352 A2 2.97565 -0.00008 -0.00000 -0.00134 -0.00134 2.97431 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000870 0.001200 YES Predicted change in Energy=-2.685147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.58 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.3077 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.285 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.3477 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.4919 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830207 RMS(Int)= 0.00815630 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00815629 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00815629 Iteration 1 RMS(Cart)= 0.00270462 RMS(Int)= 0.00265991 Iteration 2 RMS(Cart)= 0.00088181 RMS(Int)= 0.00293776 Iteration 3 RMS(Cart)= 0.00028761 RMS(Int)= 0.00313213 Iteration 4 RMS(Cart)= 0.00009382 RMS(Int)= 0.00320417 Iteration 5 RMS(Cart)= 0.00003060 RMS(Int)= 0.00322850 Iteration 6 RMS(Cart)= 0.00000998 RMS(Int)= 0.00323652 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00323915 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00324001 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00324029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099256 0.000000 -0.441692 2 17 0 0.116869 -0.000000 4.153227 3 1 0 0.206928 0.000000 2.861762 4 1 0 -1.379510 -0.000000 -0.531845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.600000 0.000000 3 H 3.317614 1.294602 0.000000 4 H 1.283424 4.918237 3.746112 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.1745409 1.3403250 1.3346132 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.8863532888 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000648 -0.000000 0.003993 Rot= 1.000000 -0.000000 -0.000349 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672347373 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031050 -0.000000000 0.000794088 2 17 0.000345522 0.000000000 -0.006364778 3 1 -0.000378650 -0.000000000 0.005575252 4 1 0.000002079 -0.000000000 -0.000004562 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364778 RMS 0.002457779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004044884 RMS 0.001868988 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04970 R2 -0.03393 0.05296 R3 0.02667 -0.01822 0.32015 R4 0.06552 -0.04526 -0.01848 0.16376 A1 -0.00230 0.00180 0.00092 0.00340 0.01195 A2 -0.00862 0.01310 -0.00512 -0.01602 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00829 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.16046 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02218754D-04 EMin= 3.01055654D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00698888 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00234 0.00000 0.00000 -0.00000 8.69274 R2 6.26938 0.00155 0.00000 0.01976 0.01976 6.28915 R3 2.42532 -0.00000 0.00000 -0.00003 -0.00003 2.42529 R4 2.44644 -0.00404 0.00000 -0.01827 -0.01826 2.42818 A1 1.73352 0.00001 0.00000 0.00149 0.00149 1.73501 A2 2.97955 0.00043 0.00000 -0.00557 -0.00557 2.97398 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002918 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014472 0.001800 NO RMS Displacement 0.006987 0.001200 NO Predicted change in Energy=-5.114338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100373 0.000000 -0.444098 2 17 0 0.115454 -0.000000 4.150835 3 1 0 0.210530 0.000000 2.869420 4 1 0 -1.380579 -0.000000 -0.534706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.600000 0.000000 3 H 3.328073 1.284937 0.000000 4 H 1.283408 4.918578 3.757619 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9325192 1.3402418 1.3345262 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.9296222132 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001944 -0.000000 -0.004027 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672398952 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035623 -0.000000000 0.000771688 2 17 -0.000038293 0.000000000 -0.000774597 3 1 0.000002811 -0.000000000 0.000003124 4 1 -0.000000140 -0.000000000 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774597 RMS 0.000315998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522139 RMS 0.000240361 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-05 DEPred=-5.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2564D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04966 R2 -0.03389 0.05293 R3 0.02666 -0.01822 0.32015 R4 0.06553 -0.04528 -0.01848 0.16398 A1 -0.00230 0.00180 0.00092 0.00341 0.01195 A2 -0.00873 0.01321 -0.00512 -0.01626 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01364 0.16082 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01738353D-03 Quartic linear search produced a step of 0.00086. Iteration 1 RMS(Cart)= 0.00090555 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00052 -0.00000 0.00000 0.00000 8.69274 R2 6.28915 -0.00025 0.00002 0.00040 0.00042 6.28957 R3 2.42529 0.00000 -0.00000 0.00000 0.00000 2.42529 R4 2.42818 -0.00025 -0.00002 0.00000 -0.00001 2.42817 A1 1.73501 0.00000 0.00000 -0.00044 -0.00044 1.73457 A2 2.97398 -0.00008 -0.00000 -0.00139 -0.00139 2.97259 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-2.938877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.6 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.3281 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2849 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.4087 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.3964 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830941 RMS(Int)= 0.00815412 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00815410 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00815410 Iteration 1 RMS(Cart)= 0.00270553 RMS(Int)= 0.00265780 Iteration 2 RMS(Cart)= 0.00088164 RMS(Int)= 0.00293536 Iteration 3 RMS(Cart)= 0.00028740 RMS(Int)= 0.00312942 Iteration 4 RMS(Cart)= 0.00009370 RMS(Int)= 0.00320130 Iteration 5 RMS(Cart)= 0.00003055 RMS(Int)= 0.00322557 Iteration 6 RMS(Cart)= 0.00000996 RMS(Int)= 0.00323356 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00323618 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00323703 Iteration 9 RMS(Cart)= 0.00000035 RMS(Int)= 0.00323731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101596 0.000000 -0.451613 2 17 0 0.118757 -0.000000 4.163129 3 1 0 0.209700 0.000000 2.871794 4 1 0 -1.381829 -0.000000 -0.541857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.620000 0.000000 3 H 3.337954 1.294533 0.000000 4 H 1.283410 4.938487 3.766427 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.1319329 1.3286973 1.3230831 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.7180869053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000626 -0.000000 0.003981 Rot= 1.000000 -0.000000 -0.000346 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672318538 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030856 0.000000000 0.000779831 2 17 0.000349180 0.000000000 -0.006347294 3 1 -0.000382228 -0.000000000 0.005571991 4 1 0.000002191 -0.000000000 -0.000004528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347294 RMS 0.002453099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004039562 RMS 0.001865760 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04966 R2 -0.03389 0.05293 R3 0.02666 -0.01822 0.32015 R4 0.06553 -0.04528 -0.01848 0.16398 A1 -0.00230 0.00180 0.00092 0.00341 0.01195 A2 -0.00873 0.01321 -0.00512 -0.01626 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.16073 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02053851D-04 EMin= 3.01126071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699996 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00233 0.00000 0.00000 -0.00000 8.73053 R2 6.30782 0.00156 0.00000 0.01977 0.01978 6.32760 R3 2.42529 -0.00000 0.00000 -0.00003 -0.00003 2.42526 R4 2.44631 -0.00404 0.00000 -0.01825 -0.01824 2.42807 A1 1.73457 0.00001 0.00000 0.00148 0.00148 1.73604 A2 2.97789 0.00043 0.00000 -0.00564 -0.00564 2.97225 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014464 0.001800 NO RMS Displacement 0.006998 0.001200 NO Predicted change in Energy=-5.106087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102714 0.000000 -0.454024 2 17 0 0.117306 -0.000000 4.160733 3 1 0 0.213341 0.000000 2.879447 4 1 0 -1.382901 -0.000000 -0.544704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.620000 0.000000 3 H 3.348421 1.284880 0.000000 4 H 1.283394 4.938802 3.777936 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8816215 1.3286152 1.3229973 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.7614141089 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.66D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001952 0.000000 -0.004034 Rot= 1.000000 0.000000 0.000030 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672370035 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035484 -0.000000000 0.000757868 2 17 -0.000038266 0.000000000 -0.000760919 3 1 0.000002895 -0.000000000 0.000003262 4 1 -0.000000113 -0.000000000 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760919 RMS 0.000310390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513036 RMS 0.000236140 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.15D-05 DEPred=-5.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2597D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04962 R2 -0.03385 0.05289 R3 0.02666 -0.01821 0.32015 R4 0.06555 -0.04529 -0.01849 0.16420 A1 -0.00229 0.00179 0.00092 0.00342 0.01195 A2 -0.00883 0.01331 -0.00512 -0.01651 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00841 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01364 0.16109 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.01886197D-03 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00094090 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73053 -0.00051 -0.00000 0.00000 0.00000 8.73053 R2 6.32760 -0.00025 0.00002 0.00042 0.00044 6.32804 R3 2.42526 0.00000 -0.00000 0.00000 0.00000 2.42527 R4 2.42807 -0.00025 -0.00002 0.00000 -0.00001 2.42806 A1 1.73604 0.00000 0.00000 -0.00047 -0.00046 1.73558 A2 2.97225 -0.00008 -0.00001 -0.00144 -0.00144 2.97081 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-3.205686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.62 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.3484 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2849 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.4678 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.2974 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831702 RMS(Int)= 0.00815184 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00815183 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00815183 Iteration 1 RMS(Cart)= 0.00270647 RMS(Int)= 0.00265560 Iteration 2 RMS(Cart)= 0.00088146 RMS(Int)= 0.00293286 Iteration 3 RMS(Cart)= 0.00028719 RMS(Int)= 0.00312660 Iteration 4 RMS(Cart)= 0.00009358 RMS(Int)= 0.00319831 Iteration 5 RMS(Cart)= 0.00003049 RMS(Int)= 0.00322251 Iteration 6 RMS(Cart)= 0.00000994 RMS(Int)= 0.00323048 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00323308 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00323393 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00323421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103935 0.000000 -0.461545 2 17 0 0.120608 -0.000000 4.173018 3 1 0 0.212510 0.000000 2.881819 4 1 0 -1.384151 -0.000000 -0.551840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.640000 0.000000 3 H 3.358306 1.294466 0.000000 4 H 1.283396 4.958687 3.786731 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0811069 1.3172209 1.3117022 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.5513333142 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000604 -0.000000 0.003969 Rot= 1.000000 -0.000000 -0.000343 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672290235 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030621 0.000000000 0.000765351 2 17 0.000353180 0.000000000 -0.006329239 3 1 -0.000386121 -0.000000000 0.005568378 4 1 0.000002319 -0.000000000 -0.000004490 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329239 RMS 0.002448242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034010 RMS 0.001862412 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04962 R2 -0.03385 0.05289 R3 0.02666 -0.01821 0.32015 R4 0.06555 -0.04529 -0.01849 0.16420 A1 -0.00229 0.00179 0.00092 0.00342 0.01195 A2 -0.00883 0.01331 -0.00512 -0.01651 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00841 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.16100 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01877971D-04 EMin= 3.01226927D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00700988 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76833 -0.00232 0.00000 0.00000 -0.00000 8.76833 R2 6.34628 0.00156 0.00000 0.01979 0.01979 6.36607 R3 2.42527 -0.00000 0.00000 -0.00003 -0.00003 2.42524 R4 2.44619 -0.00403 0.00000 -0.01823 -0.01822 2.42796 A1 1.73558 0.00001 0.00000 0.00146 0.00146 1.73704 A2 2.97617 0.00044 0.00000 -0.00570 -0.00570 2.97047 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002920 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.014454 0.001800 NO RMS Displacement 0.007008 0.001200 NO Predicted change in Energy=-5.097288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105053 0.000000 -0.463962 2 17 0 0.119122 -0.000000 4.170619 3 1 0 0.216188 0.000000 2.889467 4 1 0 -1.385225 -0.000000 -0.554673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.640000 0.000000 3 H 3.368781 1.284823 0.000000 4 H 1.283381 4.958976 3.798240 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.8225048 1.3171399 1.3116174 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.5947152628 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001960 0.000000 -0.004042 Rot= 1.000000 0.000000 0.000033 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672341644 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035310 -0.000000000 0.000743846 2 17 -0.000038203 0.000000000 -0.000747048 3 1 0.000002972 -0.000000000 0.000003409 4 1 -0.000000080 -0.000000000 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747048 RMS 0.000304701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503799 RMS 0.000231858 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.14D-05 DEPred=-5.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2623D-02 Trust test= 1.01D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04958 R2 -0.03381 0.05285 R3 0.02666 -0.01821 0.32015 R4 0.06556 -0.04530 -0.01849 0.16443 A1 -0.00229 0.00179 0.00092 0.00343 0.01195 A2 -0.00894 0.01342 -0.00512 -0.01676 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00848 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01364 0.16137 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02067443D-03 Quartic linear search produced a step of 0.00094. Iteration 1 RMS(Cart)= 0.00097554 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76833 -0.00050 -0.00000 0.00000 0.00000 8.76833 R2 6.36607 -0.00024 0.00002 0.00044 0.00046 6.36654 R3 2.42524 0.00000 -0.00000 0.00000 0.00000 2.42524 R4 2.42796 -0.00024 -0.00002 0.00001 -0.00001 2.42795 A1 1.73704 0.00000 0.00000 -0.00049 -0.00048 1.73656 A2 2.97047 -0.00008 -0.00001 -0.00149 -0.00149 2.96897 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001556 0.001800 YES RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-3.480118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.64 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.3688 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2848 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.5251 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.1953 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832489 RMS(Int)= 0.00814948 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00814946 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00814946 Iteration 1 RMS(Cart)= 0.00270743 RMS(Int)= 0.00265332 Iteration 2 RMS(Cart)= 0.00088126 RMS(Int)= 0.00293026 Iteration 3 RMS(Cart)= 0.00028696 RMS(Int)= 0.00312366 Iteration 4 RMS(Cart)= 0.00009345 RMS(Int)= 0.00319521 Iteration 5 RMS(Cart)= 0.00003044 RMS(Int)= 0.00321933 Iteration 6 RMS(Cart)= 0.00000991 RMS(Int)= 0.00322727 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00322987 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00323071 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00323099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106272 0.000000 -0.471489 2 17 0 0.122423 -0.000000 4.182896 3 1 0 0.215355 0.000000 2.891836 4 1 0 -1.386474 -0.000000 -0.561792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.660000 0.000000 3 H 3.378668 1.294400 0.000000 4 H 1.283383 4.978839 3.807021 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 313.0222854 1.3058933 1.3004679 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.3860722457 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000582 -0.000000 0.003957 Rot= 1.000000 -0.000000 -0.000340 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672262469 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030350 0.000000000 0.000750743 2 17 0.000357486 0.000000000 -0.006310728 3 1 -0.000390291 -0.000000000 0.005564437 4 1 0.000002455 -0.000000000 -0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.006310728 RMS 0.002443238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028269 RMS 0.001858967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04958 R2 -0.03381 0.05285 R3 0.02666 -0.01821 0.32015 R4 0.06556 -0.04530 -0.01849 0.16443 A1 -0.00229 0.00179 0.00092 0.00343 0.01195 A2 -0.00894 0.01342 -0.00512 -0.01676 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00848 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00301 0.00530 0.01363 0.16128 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01692413D-04 EMin= 3.01359539D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00701963 RMS(Int)= 0.00001553 Iteration 2 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.00231 0.00000 0.00000 -0.00000 8.80612 R2 6.38476 0.00156 0.00000 0.01980 0.01981 6.40457 R3 2.42524 -0.00000 0.00000 -0.00003 -0.00003 2.42521 R4 2.44606 -0.00403 0.00000 -0.01821 -0.01820 2.42786 A1 1.73656 0.00001 0.00000 0.00144 0.00144 1.73800 A2 2.97440 0.00045 0.00000 -0.00577 -0.00577 2.96863 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002921 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014443 0.001800 NO RMS Displacement 0.007018 0.001200 NO Predicted change in Energy=-5.088004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107391 0.000000 -0.473912 2 17 0 0.120901 -0.000000 4.180492 3 1 0 0.219072 0.000000 2.899480 4 1 0 -1.387550 -0.000000 -0.564608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.660000 0.000000 3 H 3.389152 1.284769 0.000000 4 H 1.283368 4.979096 3.818525 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.7547660 1.3058135 1.3003841 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.4295063198 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001967 0.000000 -0.004051 Rot= 1.000000 0.000000 0.000037 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672313785 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035104 -0.000000000 0.000729718 2 17 -0.000038105 0.000000000 -0.000733066 3 1 0.000003045 -0.000000000 0.000003555 4 1 -0.000000044 -0.000000000 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733066 RMS 0.000298968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494489 RMS 0.000227541 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-05 DEPred=-5.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2652D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04954 R2 -0.03377 0.05280 R3 0.02666 -0.01821 0.32015 R4 0.06557 -0.04531 -0.01850 0.16466 A1 -0.00228 0.00179 0.00092 0.00343 0.01195 A2 -0.00905 0.01352 -0.00512 -0.01701 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00854 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00530 0.01364 0.16165 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02284679D-03 Quartic linear search produced a step of 0.00098. Iteration 1 RMS(Cart)= 0.00100826 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.00049 -0.00000 0.00000 0.00000 8.80612 R2 6.40457 -0.00024 0.00002 0.00046 0.00048 6.40505 R3 2.42521 0.00000 -0.00000 0.00000 0.00000 2.42522 R4 2.42786 -0.00024 -0.00002 0.00001 -0.00001 2.42785 A1 1.73800 0.00000 0.00000 -0.00050 -0.00050 1.73750 A2 2.96863 -0.00008 -0.00001 -0.00154 -0.00154 2.96709 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-3.752298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.66 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.3892 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2848 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.5801 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 170.0901 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833300 RMS(Int)= 0.00814702 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00814700 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00814700 Iteration 1 RMS(Cart)= 0.00270841 RMS(Int)= 0.00265095 Iteration 2 RMS(Cart)= 0.00088105 RMS(Int)= 0.00292756 Iteration 3 RMS(Cart)= 0.00028673 RMS(Int)= 0.00312062 Iteration 4 RMS(Cart)= 0.00009332 RMS(Int)= 0.00319199 Iteration 5 RMS(Cart)= 0.00003038 RMS(Int)= 0.00321604 Iteration 6 RMS(Cart)= 0.00000989 RMS(Int)= 0.00322395 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.00322653 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00322737 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00322765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108608 0.000000 -0.481444 2 17 0 0.124205 -0.000000 4.192761 3 1 0 0.218234 0.000000 2.901847 4 1 0 -1.388799 -0.000000 -0.571713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.680000 0.000000 3 H 3.399041 1.294335 0.000000 4 H 1.283370 4.998939 3.827293 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.9552643 1.2947119 1.2893777 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.2222841126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000559 -0.000000 0.003946 Rot= 1.000000 -0.000000 -0.000337 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672235243 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030041 -0.000000000 0.000736102 2 17 0.000362092 0.000000000 -0.006291846 3 1 -0.000394733 -0.000000000 0.005560158 4 1 0.000002600 -0.000000000 -0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.006291846 RMS 0.002438107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004022364 RMS 0.001855439 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04954 R2 -0.03377 0.05280 R3 0.02666 -0.01821 0.32015 R4 0.06557 -0.04531 -0.01850 0.16466 A1 -0.00228 0.00179 0.00092 0.00343 0.01195 A2 -0.00905 0.01352 -0.00512 -0.01701 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00854 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01363 0.16156 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01496815D-04 EMin= 3.01526036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00702898 RMS(Int)= 0.00001584 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00230 0.00000 0.00000 -0.00000 8.84392 R2 6.42326 0.00156 0.00000 0.01982 0.01983 6.44308 R3 2.42522 -0.00000 0.00000 -0.00003 -0.00003 2.42519 R4 2.44594 -0.00402 0.00000 -0.01819 -0.01818 2.42776 A1 1.73750 0.00001 0.00000 0.00143 0.00143 1.73892 A2 2.97258 0.00045 0.00000 -0.00583 -0.00583 2.96674 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014431 0.001800 NO RMS Displacement 0.007027 0.001200 NO Predicted change in Energy=-5.078219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109726 0.000000 -0.483875 2 17 0 0.122647 -0.000000 4.190352 3 1 0 0.221989 -0.000000 2.909484 4 1 0 -1.389877 -0.000000 -0.574510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.680000 0.000000 3 H 3.409533 1.284716 0.000000 4 H 1.283355 4.999164 3.838791 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.6785892 1.2946333 1.2892950 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.2657669591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.67D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001974 0.000000 -0.004061 Rot= 1.000000 0.000000 0.000040 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672286461 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034870 -0.000000000 0.000715574 2 17 -0.000037972 0.000000000 -0.000719065 3 1 0.000003111 0.000000000 0.000003699 4 1 -0.000000009 0.000000000 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719065 RMS 0.000293227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485163 RMS 0.000223218 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.12D-05 DEPred=-5.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2679D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04949 R2 -0.03372 0.05276 R3 0.02665 -0.01820 0.32015 R4 0.06558 -0.04531 -0.01851 0.16489 A1 -0.00228 0.00178 0.00092 0.00344 0.01195 A2 -0.00916 0.01363 -0.00512 -0.01728 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00861 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01364 0.16194 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02539621D-03 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00103815 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84392 -0.00049 -0.00000 0.00000 0.00000 8.84392 R2 6.44308 -0.00023 0.00002 0.00048 0.00050 6.44359 R3 2.42519 0.00000 -0.00000 0.00000 0.00000 2.42519 R4 2.42776 -0.00023 -0.00002 0.00001 -0.00001 2.42775 A1 1.73892 0.00000 0.00000 -0.00052 -0.00052 1.73840 A2 2.96674 -0.00008 -0.00001 -0.00158 -0.00159 2.96516 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001654 0.001800 YES RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-4.014564D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.68 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.4095 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2847 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.633 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.982 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834134 RMS(Int)= 0.00814448 Iteration 2 RMS(Cart)= 0.00002521 RMS(Int)= 0.00814446 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00814446 Iteration 1 RMS(Cart)= 0.00270940 RMS(Int)= 0.00264850 Iteration 2 RMS(Cart)= 0.00088083 RMS(Int)= 0.00292477 Iteration 3 RMS(Cart)= 0.00028648 RMS(Int)= 0.00311747 Iteration 4 RMS(Cart)= 0.00009319 RMS(Int)= 0.00318865 Iteration 5 RMS(Cart)= 0.00003031 RMS(Int)= 0.00321263 Iteration 6 RMS(Cart)= 0.00000986 RMS(Int)= 0.00322051 Iteration 7 RMS(Cart)= 0.00000321 RMS(Int)= 0.00322308 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00322392 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00322419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110941 0.000000 -0.491411 2 17 0 0.125954 -0.000000 4.202615 3 1 0 0.221144 -0.000000 2.911850 4 1 0 -1.391125 -0.000000 -0.581602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.700000 0.000000 3 H 3.419424 1.294271 0.000000 4 H 1.283357 5.018991 3.847547 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 312.8803791 1.2836742 1.2784291 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.0599486020 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000537 -0.000000 0.003937 Rot= 1.000000 -0.000000 -0.000335 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672208555 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029701 -0.000000000 0.000721514 2 17 0.000366969 0.000000000 -0.006272694 3 1 -0.000399420 -0.000000000 0.005555555 4 1 0.000002749 0.000000000 -0.000004375 ------------------------------------------------------------------- Cartesian Forces: Max 0.006272694 RMS 0.002432875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016330 RMS 0.001851847 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04949 R2 -0.03372 0.05276 R3 0.02665 -0.01820 0.32015 R4 0.06558 -0.04531 -0.01851 0.16489 A1 -0.00228 0.00178 0.00092 0.00344 0.01195 A2 -0.00916 0.01363 -0.00512 -0.01728 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00861 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01363 0.16185 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01291723D-04 EMin= 3.01727760D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00703811 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00002053 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.88171 -0.00228 0.00000 0.00000 -0.00000 8.88171 R2 6.46178 0.00156 0.00000 0.01983 0.01984 6.48162 R3 2.42519 -0.00000 0.00000 -0.00003 -0.00003 2.42517 R4 2.44582 -0.00402 0.00000 -0.01816 -0.01815 2.42766 A1 1.73840 0.00001 0.00000 0.00141 0.00141 1.73981 A2 2.97071 0.00046 0.00000 -0.00590 -0.00590 2.96481 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002924 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014419 0.001800 NO RMS Displacement 0.007036 0.001200 NO Predicted change in Energy=-5.067958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112059 0.000000 -0.493849 2 17 0 0.124360 -0.000000 4.200201 3 1 0 0.224935 -0.000000 2.919480 4 1 0 -1.392204 -0.000000 -0.584380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.700000 0.000000 3 H 3.429924 1.284664 0.000000 4 H 1.283343 5.019181 3.859038 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.5943807 1.2835967 1.2783475 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 51.1034766293 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001981 0.000000 -0.004071 Rot= 1.000000 0.000000 0.000043 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672259670 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034623 -0.000000000 0.000701505 2 17 -0.000037803 -0.000000000 -0.000705126 3 1 0.000003164 0.000000000 0.000003835 4 1 0.000000016 0.000000000 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705126 RMS 0.000287513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475880 RMS 0.000218915 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.11D-05 DEPred=-5.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2704D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04945 R2 -0.03367 0.05271 R3 0.02665 -0.01820 0.32015 R4 0.06558 -0.04532 -0.01852 0.16513 A1 -0.00228 0.00178 0.00092 0.00345 0.01195 A2 -0.00927 0.01374 -0.00512 -0.01754 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00868 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01364 0.16224 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 3.02834142D-03 Quartic linear search produced a step of 0.00106. Iteration 1 RMS(Cart)= 0.00106264 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.88171 -0.00048 -0.00000 0.00000 0.00000 8.88171 R2 6.48162 -0.00023 0.00002 0.00050 0.00052 6.48214 R3 2.42517 0.00000 -0.00000 0.00000 0.00000 2.42517 R4 2.42766 -0.00023 -0.00002 0.00001 -0.00001 2.42765 A1 1.73981 0.00000 0.00000 -0.00054 -0.00053 1.73927 A2 2.96481 -0.00008 -0.00001 -0.00162 -0.00162 2.96319 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-4.242178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.7 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.4299 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2847 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.6837 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.8713 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834988 RMS(Int)= 0.00814186 Iteration 2 RMS(Cart)= 0.00002555 RMS(Int)= 0.00814184 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00814184 Iteration 1 RMS(Cart)= 0.00271039 RMS(Int)= 0.00264598 Iteration 2 RMS(Cart)= 0.00088060 RMS(Int)= 0.00292190 Iteration 3 RMS(Cart)= 0.00028622 RMS(Int)= 0.00311422 Iteration 4 RMS(Cart)= 0.00009304 RMS(Int)= 0.00318523 Iteration 5 RMS(Cart)= 0.00003025 RMS(Int)= 0.00320912 Iteration 6 RMS(Cart)= 0.00000983 RMS(Int)= 0.00321697 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00321953 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00322037 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00322064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113272 0.000000 -0.501388 2 17 0 0.127677 -0.000000 4.212458 3 1 0 0.224078 -0.000000 2.921846 4 1 0 -1.393452 -0.000000 -0.591464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.720000 0.000000 3 H 3.439816 1.294208 0.000000 4 H 1.283345 5.038998 3.867784 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.7984507 1.2727776 1.2676197 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.8990447392 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000515 0.000000 0.003930 Rot= 1.000000 0.000000 -0.000333 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672182402 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029341 -0.000000000 0.000707053 2 17 0.000372073 0.000000000 -0.006253381 3 1 -0.000404309 0.000000000 0.005550666 4 1 0.000002894 0.000000000 -0.000004337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253381 RMS 0.002427574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004010208 RMS 0.001848213 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04945 R2 -0.03367 0.05271 R3 0.02665 -0.01820 0.32015 R4 0.06558 -0.04532 -0.01852 0.16513 A1 -0.00228 0.00178 0.00092 0.00345 0.01195 A2 -0.00927 0.01374 -0.00512 -0.01754 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00868 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01363 0.16214 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01078446D-04 EMin= 3.01965419D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00704710 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00227 0.00000 0.00000 -0.00000 8.91951 R2 6.50031 0.00157 0.00000 0.01985 0.01986 6.52017 R3 2.42517 -0.00000 0.00000 -0.00003 -0.00003 2.42514 R4 2.44570 -0.00401 0.00000 -0.01814 -0.01813 2.42757 A1 1.73927 0.00001 0.00000 0.00139 0.00139 1.74066 A2 2.96881 0.00046 0.00000 -0.00596 -0.00596 2.96285 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.014407 0.001800 NO RMS Displacement 0.007045 0.001200 NO Predicted change in Energy=-5.057289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114389 0.000000 -0.503833 2 17 0 0.126048 -0.000000 4.210038 3 1 0 0.227906 -0.000000 2.929469 4 1 0 -1.394532 -0.000000 -0.594223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.720000 0.000000 3 H 3.450323 1.284614 0.000000 4 H 1.283330 5.039156 3.879267 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.5031130 1.2727013 1.2675391 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.9426141703 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001987 0.000000 -0.004082 Rot= 1.000000 0.000000 0.000047 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672233410 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034347 -0.000000000 0.000687549 2 17 -0.000037602 -0.000000000 -0.000691320 3 1 0.000003214 0.000000000 0.000003992 4 1 0.000000040 0.000000000 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691320 RMS 0.000281849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466675 RMS 0.000214647 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-05 DEPred=-5.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2727D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04940 R2 -0.03362 0.05266 R3 0.02664 -0.01819 0.32015 R4 0.06559 -0.04532 -0.01853 0.16537 A1 -0.00227 0.00178 0.00092 0.00345 0.01195 A2 -0.00939 0.01386 -0.00512 -0.01781 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00875 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00530 0.01364 0.16254 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04066805D-08 EMin= 3.03167751D-03 Quartic linear search produced a step of 0.00110. Iteration 1 RMS(Cart)= 0.00108355 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00047 -0.00000 0.00000 0.00000 8.91951 R2 6.52017 -0.00022 0.00002 0.00051 0.00054 6.52070 R3 2.42514 0.00000 -0.00000 0.00001 0.00001 2.42515 R4 2.42757 -0.00022 -0.00002 0.00001 -0.00001 2.42756 A1 1.74066 0.00000 0.00000 -0.00055 -0.00055 1.74011 A2 2.96285 -0.00008 -0.00001 -0.00165 -0.00165 2.96119 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-4.452105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.72 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.4503 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2846 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.7324 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.7587 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835858 RMS(Int)= 0.00813918 Iteration 2 RMS(Cart)= 0.00002589 RMS(Int)= 0.00813916 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00813916 Iteration 1 RMS(Cart)= 0.00271140 RMS(Int)= 0.00264339 Iteration 2 RMS(Cart)= 0.00088034 RMS(Int)= 0.00291896 Iteration 3 RMS(Cart)= 0.00028596 RMS(Int)= 0.00311090 Iteration 4 RMS(Cart)= 0.00009290 RMS(Int)= 0.00318171 Iteration 5 RMS(Cart)= 0.00003018 RMS(Int)= 0.00320552 Iteration 6 RMS(Cart)= 0.00000981 RMS(Int)= 0.00321334 Iteration 7 RMS(Cart)= 0.00000319 RMS(Int)= 0.00321589 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00321672 Iteration 9 RMS(Cart)= 0.00000034 RMS(Int)= 0.00321699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115600 0.000000 -0.511373 2 17 0 0.129377 -0.000000 4.222292 3 1 0 0.227034 -0.000000 2.931835 4 1 0 -1.395779 -0.000000 -0.601302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.740000 0.000000 3 H 3.460214 1.294146 0.000000 4 H 1.283333 5.058968 3.888005 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.7101660 1.2620197 1.2569469 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.7395520567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000492 -0.000000 0.003926 Rot= 1.000000 -0.000000 -0.000331 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672156777 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028963 -0.000000000 0.000692730 2 17 0.000377368 -0.000000000 -0.006233963 3 1 -0.000409365 0.000000000 0.005545536 4 1 0.000003034 0.000000000 -0.000004304 ------------------------------------------------------------------- Cartesian Forces: Max 0.006233963 RMS 0.002422223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004026 RMS 0.001844553 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04940 R2 -0.03362 0.05266 R3 0.02664 -0.01819 0.32015 R4 0.06559 -0.04532 -0.01853 0.16537 A1 -0.00227 0.00178 0.00092 0.00345 0.01195 A2 -0.00939 0.01386 -0.00512 -0.01781 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00875 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00302 0.00530 0.01363 0.16244 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00859301D-04 EMin= 3.02239365D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00705682 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000490 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00226 0.00000 0.00000 -0.00000 8.95730 R2 6.53886 0.00157 0.00000 0.01986 0.01987 6.55873 R3 2.42515 -0.00000 0.00000 -0.00003 -0.00003 2.42512 R4 2.44558 -0.00400 0.00000 -0.01812 -0.01811 2.42748 A1 1.74011 0.00001 0.00000 0.00137 0.00137 1.74148 A2 2.96688 0.00047 0.00000 -0.00603 -0.00602 2.96085 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.014395 0.001800 NO RMS Displacement 0.007054 0.001200 NO Predicted change in Energy=-5.046326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116718 0.000000 -0.513826 2 17 0 0.127713 -0.000000 4.219867 3 1 0 0.230898 -0.000000 2.939453 4 1 0 -1.396861 -0.000000 -0.604042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.740000 0.000000 3 H 3.470731 1.284565 0.000000 4 H 1.283318 5.059093 3.899482 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.4053643 1.2619445 1.2568674 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.7831592881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.68D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001995 0.000000 -0.004092 Rot= 1.000000 0.000000 0.000050 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672207675 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034048 -0.000000000 0.000673693 2 17 -0.000037374 -0.000000000 -0.000677617 3 1 0.000003264 0.000000000 0.000004158 4 1 0.000000061 0.000000000 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677617 RMS 0.000276226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457532 RMS 0.000210409 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.09D-05 DEPred=-5.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2752D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04934 R2 -0.03357 0.05260 R3 0.02664 -0.01819 0.32015 R4 0.06560 -0.04532 -0.01854 0.16562 A1 -0.00227 0.00177 0.00092 0.00346 0.01195 A2 -0.00950 0.01397 -0.00511 -0.01809 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00883 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00530 0.01364 0.16284 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08008498D-08 EMin= 3.03540998D-03 Quartic linear search produced a step of 0.00114. Iteration 1 RMS(Cart)= 0.00110151 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.95730 -0.00046 -0.00000 0.00000 0.00000 8.95730 R2 6.55873 -0.00022 0.00002 0.00053 0.00055 6.55928 R3 2.42512 0.00000 -0.00000 0.00001 0.00001 2.42513 R4 2.42748 -0.00022 -0.00002 0.00001 -0.00001 2.42746 A1 1.74148 0.00000 0.00000 -0.00056 -0.00056 1.74092 A2 2.96085 -0.00008 -0.00001 -0.00168 -0.00168 2.95917 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-4.648848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.74 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.4707 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2846 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.7793 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.6445 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836743 RMS(Int)= 0.00813642 Iteration 2 RMS(Cart)= 0.00002623 RMS(Int)= 0.00813640 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00813640 Iteration 1 RMS(Cart)= 0.00271240 RMS(Int)= 0.00264074 Iteration 2 RMS(Cart)= 0.00088008 RMS(Int)= 0.00291594 Iteration 3 RMS(Cart)= 0.00028568 RMS(Int)= 0.00310749 Iteration 4 RMS(Cart)= 0.00009275 RMS(Int)= 0.00317811 Iteration 5 RMS(Cart)= 0.00003011 RMS(Int)= 0.00320184 Iteration 6 RMS(Cart)= 0.00000978 RMS(Int)= 0.00320963 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.00321216 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00321299 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00321326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117927 0.000000 -0.521366 2 17 0 0.131056 -0.000000 4.232117 3 1 0 0.230009 -0.000000 2.941820 4 1 0 -1.398106 -0.000000 -0.611120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.760000 0.000000 3 H 3.480621 1.294086 0.000000 4 H 1.283321 5.078905 3.908215 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.6160000 1.2513979 1.2464086 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.5814503960 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000470 -0.000000 0.003923 Rot= 1.000000 -0.000000 -0.000330 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672131678 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028550 -0.000000000 0.000678507 2 17 0.000382832 -0.000000000 -0.006214425 3 1 -0.000414555 0.000000000 0.005540197 4 1 0.000003173 0.000000000 -0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214425 RMS 0.002416825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003997786 RMS 0.001840865 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04934 R2 -0.03357 0.05260 R3 0.02664 -0.01819 0.32015 R4 0.06560 -0.04532 -0.01854 0.16562 A1 -0.00227 0.00177 0.00092 0.00346 0.01195 A2 -0.00950 0.01397 -0.00511 -0.01809 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00883 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01364 0.16274 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00636053D-04 EMin= 3.02550388D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00706881 RMS(Int)= 0.00001710 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99510 -0.00225 0.00000 0.00000 -0.00000 8.99510 R2 6.57742 0.00157 0.00000 0.01988 0.01989 6.59731 R3 2.42513 -0.00000 0.00000 -0.00003 -0.00003 2.42510 R4 2.44547 -0.00400 0.00000 -0.01809 -0.01808 2.42739 A1 1.74092 0.00001 0.00000 0.00135 0.00135 1.74227 A2 2.96492 0.00048 0.00000 -0.00610 -0.00609 2.95883 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002927 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.014385 0.001800 NO RMS Displacement 0.007066 0.001200 NO Predicted change in Energy=-5.035157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119045 0.000000 -0.523826 2 17 0 0.129354 -0.000000 4.229688 3 1 0 0.233913 -0.000000 2.949432 4 1 0 -1.399191 -0.000000 -0.613842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.760000 0.000000 3 H 3.491147 1.284518 0.000000 4 H 1.283307 5.078999 3.919688 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.3012429 1.2513238 1.2463301 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.6250917404 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002003 0.000000 -0.004102 Rot= 1.000000 0.000000 0.000053 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672182464 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033717 -0.000000000 0.000659887 2 17 -0.000037123 -0.000000000 -0.000663955 3 1 0.000003327 0.000000000 0.000004324 4 1 0.000000079 0.000000000 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663955 RMS 0.000270622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448415 RMS 0.000206183 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-05 DEPred=-5.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2787D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04929 R2 -0.03351 0.05254 R3 0.02663 -0.01818 0.32015 R4 0.06560 -0.04532 -0.01855 0.16587 A1 -0.00227 0.00177 0.00092 0.00347 0.01195 A2 -0.00962 0.01408 -0.00511 -0.01837 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00890 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00530 0.01365 0.16314 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12157829D-08 EMin= 3.03955426D-03 Quartic linear search produced a step of 0.00118. Iteration 1 RMS(Cart)= 0.00111909 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99510 -0.00045 -0.00000 0.00000 0.00000 8.99510 R2 6.59731 -0.00021 0.00002 0.00055 0.00057 6.59788 R3 2.42510 0.00000 -0.00000 0.00001 0.00001 2.42510 R4 2.42739 -0.00021 -0.00002 0.00001 -0.00001 2.42737 A1 1.74227 0.00000 0.00000 -0.00056 -0.00056 1.74171 A2 2.95883 -0.00008 -0.00001 -0.00170 -0.00171 2.95712 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001791 0.001800 YES RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-4.855476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.76 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.4911 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2845 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.8248 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.5284 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837646 RMS(Int)= 0.00813359 Iteration 2 RMS(Cart)= 0.00002657 RMS(Int)= 0.00813357 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00813357 Iteration 1 RMS(Cart)= 0.00271341 RMS(Int)= 0.00263802 Iteration 2 RMS(Cart)= 0.00087980 RMS(Int)= 0.00291285 Iteration 3 RMS(Cart)= 0.00028540 RMS(Int)= 0.00310399 Iteration 4 RMS(Cart)= 0.00009259 RMS(Int)= 0.00317441 Iteration 5 RMS(Cart)= 0.00003004 RMS(Int)= 0.00319806 Iteration 6 RMS(Cart)= 0.00000975 RMS(Int)= 0.00320581 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00320834 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00320916 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00320942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120253 0.000000 -0.531366 2 17 0 0.132712 -0.000000 4.241935 3 1 0 0.233008 -0.000000 2.951801 4 1 0 -1.400435 -0.000000 -0.620919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.780000 0.000000 3 H 3.501036 1.294026 0.000000 4 H 1.283310 5.098812 3.928418 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.5156530 1.2409101 1.2360023 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.4247203621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000449 -0.000000 0.003920 Rot= 1.000000 -0.000000 -0.000329 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672107105 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028102 -0.000000000 0.000664330 2 17 0.000388487 -0.000000000 -0.006194701 3 1 -0.000419901 0.000000000 0.005534633 4 1 0.000003312 0.000000000 -0.000004262 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194701 RMS 0.002411360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003991466 RMS 0.001837138 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04929 R2 -0.03351 0.05254 R3 0.02663 -0.01818 0.32015 R4 0.06560 -0.04532 -0.01855 0.16587 A1 -0.00227 0.00177 0.00092 0.00347 0.01195 A2 -0.00962 0.01408 -0.00511 -0.01837 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00890 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00303 0.00530 0.01364 0.16304 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00408102D-04 EMin= 3.02901135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00708325 RMS(Int)= 0.00001746 Iteration 2 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00223 0.00000 0.00000 -0.00000 9.03289 R2 6.61600 0.00157 0.00000 0.01990 0.01991 6.63591 R3 2.42510 -0.00000 0.00000 -0.00003 -0.00003 2.42508 R4 2.44536 -0.00399 0.00000 -0.01807 -0.01806 2.42730 A1 1.74171 0.00001 0.00000 0.00134 0.00134 1.74304 A2 2.96293 0.00048 0.00000 -0.00617 -0.00617 2.95677 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.014378 0.001800 NO RMS Displacement 0.007080 0.001200 NO Predicted change in Energy=-5.023754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.121373 0.000000 -0.533833 2 17 0 0.130972 -0.000000 4.239501 3 1 0 0.236955 -0.000000 2.959410 4 1 0 -1.401523 -0.000000 -0.623627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.780000 0.000000 3 H 3.511573 1.284471 0.000000 4 H 1.283295 5.098878 3.939893 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.1907867 1.2408370 1.2359247 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.4683909812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002014 0.000000 -0.004110 Rot= 1.000000 0.000000 0.000056 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672157777 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033351 -0.000000000 0.000646080 2 17 -0.000036853 -0.000000000 -0.000650281 3 1 0.000003407 0.000000000 0.000004484 4 1 0.000000095 0.000000000 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650281 RMS 0.000265014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439291 RMS 0.000201955 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-05 DEPred=-5.02D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2830D-02 Trust test= 1.01D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04924 R2 -0.03346 0.05248 R3 0.02663 -0.01818 0.32015 R4 0.06560 -0.04531 -0.01856 0.16613 A1 -0.00226 0.00176 0.00092 0.00348 0.01195 A2 -0.00973 0.01420 -0.00511 -0.01865 -0.00357 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00898 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00530 0.01365 0.16345 0.32015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16902586D-08 EMin= 3.04412978D-03 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00113838 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000059 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00044 -0.00000 0.00000 0.00000 9.03289 R2 6.63591 -0.00021 0.00002 0.00056 0.00059 6.63650 R3 2.42508 0.00000 -0.00000 0.00001 0.00001 2.42508 R4 2.42730 -0.00021 -0.00002 0.00001 -0.00001 2.42728 A1 1.74304 0.00000 0.00000 -0.00057 -0.00057 1.74248 A2 2.95677 -0.00007 -0.00001 -0.00174 -0.00174 2.95502 A3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-5.090451D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.121353 0.000000 -0.534165 2 17 0 0.130044 -0.000000 4.239219 3 1 0 0.237922 -0.000000 2.959293 4 1 0 -1.401581 -0.000000 -0.622895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.780000 0.000000 3 H 3.511884 1.284464 0.000000 4 H 1.283299 5.097649 3.939549 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.9924025 1.2408556 1.2359400 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.4686213461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000148 -0.000000 -0.000507 Rot= 1.000000 -0.000000 0.000090 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672157786 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031509 -0.000000000 0.000645737 2 17 -0.000036113 -0.000000000 -0.000645833 3 1 0.000002443 0.000000000 0.000000212 4 1 0.000002161 0.000000000 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645833 RMS 0.000264005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437697 RMS 0.000201188 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 55 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.53D-09 DEPred=-5.09D-09 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.93D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03320 0.05047 R3 0.02549 -0.01717 0.32159 R4 0.06750 -0.04742 -0.02063 0.16898 A1 -0.00221 0.00159 0.00096 0.00338 0.01193 A2 -0.01003 0.01603 -0.00591 -0.01694 -0.00342 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00734 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00078 0.00530 0.01315 0.16603 0.32163 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.05969984D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00300284 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00044 0.00000 0.00000 -0.00000 9.03289 R2 6.63650 -0.00021 0.00118 0.00034 0.00153 6.63803 R3 2.42508 -0.00000 0.00001 -0.00002 -0.00001 2.42508 R4 2.42728 -0.00021 -0.00003 0.00003 0.00001 2.42729 A1 1.74248 0.00000 -0.00114 -0.00035 -0.00149 1.74099 A2 2.95502 -0.00007 -0.00349 -0.00112 -0.00460 2.95042 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-6.382497D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.78 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.5119 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2845 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.8365 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.3104 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840487 RMS(Int)= 0.00812491 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00812489 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00812489 Iteration 1 RMS(Cart)= 0.00271688 RMS(Int)= 0.00262983 Iteration 2 RMS(Cart)= 0.00087908 RMS(Int)= 0.00290353 Iteration 3 RMS(Cart)= 0.00028457 RMS(Int)= 0.00309347 Iteration 4 RMS(Cart)= 0.00009214 RMS(Int)= 0.00316328 Iteration 5 RMS(Cart)= 0.00002983 RMS(Int)= 0.00318668 Iteration 6 RMS(Cart)= 0.00000966 RMS(Int)= 0.00319434 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00319682 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00319763 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00319789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.122530 0.000000 -0.542234 2 17 0 0.131940 -0.000000 4.251015 3 1 0 0.238526 0.000000 2.961464 4 1 0 -1.402903 -0.000000 -0.628793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.800000 0.000000 3 H 3.522252 1.293949 0.000000 4 H 1.283296 5.115493 3.947687 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.9039293 1.2306019 1.2257657 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.2700140455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000669 -0.000000 0.003111 Rot= 1.000000 -0.000000 -0.000186 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672083297 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029895 -0.000000000 0.000649825 2 17 0.000417265 0.000000000 -0.006162599 3 1 -0.000448872 -0.000000000 0.005517140 4 1 0.000001712 -0.000000000 -0.000004367 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162599 RMS 0.002401653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003982324 RMS 0.001831126 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04973 R2 -0.03320 0.05047 R3 0.02549 -0.01717 0.32159 R4 0.06750 -0.04742 -0.02063 0.16898 A1 -0.00221 0.00159 0.00096 0.00338 0.01193 A2 -0.01003 0.01603 -0.00591 -0.01694 -0.00342 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00734 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00078 0.00530 0.01315 0.16601 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.81301886D-05 EMin= 7.80026135D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699601 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07068 -0.00221 0.00000 0.00000 -0.00000 9.07068 R2 6.65609 0.00157 0.00000 0.01953 0.01954 6.67563 R3 2.42508 -0.00000 0.00000 -0.00021 -0.00021 2.42487 R4 2.44521 -0.00398 0.00000 -0.01771 -0.01770 2.42751 A1 1.74099 0.00001 0.00000 0.00161 0.00161 1.74259 A2 2.95644 0.00051 0.00000 -0.00593 -0.00592 2.95052 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.014282 0.001800 NO RMS Displacement 0.006994 0.001200 NO Predicted change in Energy=-4.909754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.123725 0.000000 -0.544555 2 17 0 0.130371 -0.000000 4.248714 3 1 0 0.242331 0.000000 2.969022 4 1 0 -1.403945 -0.000000 -0.631729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.800000 0.000000 3 H 3.532594 1.284581 0.000000 4 H 1.283185 5.115941 3.959246 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.6589661 1.2305240 1.2256846 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.3133007448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.69D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002093 -0.000000 -0.003878 Rot= 1.000000 -0.000000 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672133610 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000093499 0.000000000 0.000635754 2 17 -0.000025790 0.000000000 -0.000729110 3 1 -0.000007922 -0.000000000 0.000097455 4 1 -0.000059787 -0.000000000 -0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729110 RMS 0.000282599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459526 RMS 0.000214045 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-05 DEPred=-4.91D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1220D-02 Trust test= 1.02D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04886 R2 -0.03308 0.05106 R3 0.02658 -0.01825 0.32163 R4 0.06543 -0.04694 -0.01833 0.16411 A1 -0.00222 0.00160 0.00095 0.00337 0.01193 A2 -0.01002 0.01625 -0.00626 -0.01685 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00742 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00530 0.01316 0.16347 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19904690D-08 EMin= 7.79618001D-04 Quartic linear search produced a step of 0.01750. Iteration 1 RMS(Cart)= 0.00043634 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07068 -0.00046 -0.00000 0.00000 0.00000 9.07069 R2 6.67563 -0.00017 0.00034 0.00019 0.00053 6.67617 R3 2.42487 0.00006 -0.00000 0.00019 0.00019 2.42505 R4 2.42751 -0.00027 -0.00031 -0.00000 -0.00031 2.42720 A1 1.74259 -0.00000 0.00003 -0.00024 -0.00021 1.74238 A2 2.95052 -0.00006 -0.00010 -0.00056 -0.00067 2.94985 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-2.139867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.8 -DE/DX = -0.0005 ! ! R2 R(1,3) 3.5326 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.2846 -DE/DX = -0.0003 ! ! A1 A(3,1,4) 99.8433 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 169.0521 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840788 RMS(Int)= 0.00812385 Iteration 2 RMS(Cart)= 0.00002760 RMS(Int)= 0.00812382 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00812382 Iteration 1 RMS(Cart)= 0.00271695 RMS(Int)= 0.00262863 Iteration 2 RMS(Cart)= 0.00087887 RMS(Int)= 0.00290217 Iteration 3 RMS(Cart)= 0.00028443 RMS(Int)= 0.00309195 Iteration 4 RMS(Cart)= 0.00009206 RMS(Int)= 0.00316168 Iteration 5 RMS(Cart)= 0.00002980 RMS(Int)= 0.00318504 Iteration 6 RMS(Cart)= 0.00000965 RMS(Int)= 0.00319268 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00319516 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00319597 Iteration 9 RMS(Cart)= 0.00000033 RMS(Int)= 0.00319623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.124904 0.000000 -0.551913 2 17 0 0.134390 -0.000000 4.261107 3 1 0 0.240751 -0.000000 2.971593 4 1 0 -1.405206 -0.000000 -0.639336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.820000 0.000000 3 H 3.542429 1.293893 0.000000 4 H 1.283284 5.136604 3.968373 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 311.9719349 1.2203554 1.2156003 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.1157065292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000248 0.000000 0.004187 Rot= 1.000000 0.000000 -0.000384 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672059749 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030083 -0.000000000 0.000635576 2 17 0.000415330 0.000000000 -0.006144014 3 1 -0.000446464 -0.000000000 0.005512639 4 1 0.000001051 -0.000000000 -0.000004200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006144014 RMS 0.002396435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003975091 RMS 0.001827300 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04886 R2 -0.03308 0.05106 R3 0.02658 -0.01825 0.32163 R4 0.06543 -0.04694 -0.01833 0.16411 A1 -0.00222 0.00160 0.00095 0.00337 0.01193 A2 -0.01002 0.01625 -0.00626 -0.01685 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00742 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00078 0.00530 0.01315 0.16333 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.96462604D-05 EMin= 7.79556329D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00735280 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10848 -0.00220 0.00000 0.00000 -0.00000 9.10848 R2 6.69422 0.00157 0.00000 0.02030 0.02032 6.71454 R3 2.42505 -0.00000 0.00000 -0.00002 -0.00002 2.42503 R4 2.44510 -0.00398 0.00000 -0.01800 -0.01798 2.42712 A1 1.74238 0.00001 0.00000 0.00109 0.00109 1.74347 A2 2.95589 0.00051 0.00000 -0.00737 -0.00736 2.94853 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.014304 0.001800 NO RMS Displacement 0.007348 0.001200 NO Predicted change in Energy=-4.985596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.126039 0.000000 -0.554552 2 17 0 0.132052 -0.000000 4.258532 3 1 0 0.245369 0.000000 2.979163 4 1 0 -1.406350 -0.000000 -0.641690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.819999 0.000000 3 H 3.553180 1.284378 0.000000 4 H 1.283272 5.136035 3.979793 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.5117188 1.2202927 1.2155311 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.1594055485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002157 -0.000000 -0.004368 Rot= 1.000000 -0.000000 0.000111 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672109995 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033915 -0.000000000 0.000617527 2 17 -0.000033857 0.000000000 -0.000620888 3 1 0.000000560 -0.000000000 0.000003343 4 1 -0.000000619 -0.000000000 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620888 RMS 0.000253172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419926 RMS 0.000192913 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-05 DEPred=-4.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4396D-02 Trust test= 1.01D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04903 R2 -0.03322 0.05117 R3 0.02658 -0.01825 0.32163 R4 0.06559 -0.04703 -0.01832 0.16401 A1 -0.00223 0.00160 0.00095 0.00335 0.01193 A2 -0.01012 0.01634 -0.00626 -0.01699 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00530 0.01316 0.16369 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.79816045D-04 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00145156 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10848 -0.00042 -0.00000 0.00000 0.00000 9.10848 R2 6.71454 -0.00020 0.00002 0.00074 0.00076 6.71530 R3 2.42503 0.00000 -0.00000 0.00000 0.00000 2.42504 R4 2.42712 -0.00020 -0.00001 0.00001 -0.00000 2.42712 A1 1.74347 -0.00000 0.00000 -0.00076 -0.00076 1.74271 A2 2.94853 -0.00007 -0.00001 -0.00219 -0.00219 2.94634 A3 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002293 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-1.009404D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.82 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.5532 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2844 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.8936 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.9384 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842340 RMS(Int)= 0.00811909 Iteration 2 RMS(Cart)= 0.00002809 RMS(Int)= 0.00811906 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00811906 Iteration 1 RMS(Cart)= 0.00271867 RMS(Int)= 0.00262401 Iteration 2 RMS(Cart)= 0.00087838 RMS(Int)= 0.00289692 Iteration 3 RMS(Cart)= 0.00028394 RMS(Int)= 0.00308601 Iteration 4 RMS(Cart)= 0.00009180 RMS(Int)= 0.00315540 Iteration 5 RMS(Cart)= 0.00002968 RMS(Int)= 0.00317862 Iteration 6 RMS(Cart)= 0.00000960 RMS(Int)= 0.00318621 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00318867 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00318947 Iteration 9 RMS(Cart)= 0.00000032 RMS(Int)= 0.00318972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.127226 0.000000 -0.562173 2 17 0 0.135279 -0.000000 4.270702 3 1 0 0.244567 0.000000 2.981494 4 1 0 -1.407589 -0.000000 -0.648571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.840000 0.000000 3 H 3.563118 1.293833 0.000000 4 H 1.283275 5.155550 3.988357 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.7019063 1.2102681 1.2055871 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.9631203735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000397 -0.000000 0.003787 Rot= 1.000000 -0.000000 -0.000308 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672036805 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028756 0.000000000 0.000621107 2 17 0.000428317 0.000000000 -0.006121372 3 1 -0.000459187 -0.000000000 0.005504365 4 1 0.000002113 -0.000000000 -0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.006121372 RMS 0.002390086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003968727 RMS 0.001823230 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04903 R2 -0.03322 0.05117 R3 0.02658 -0.01825 0.32163 R4 0.06559 -0.04703 -0.01832 0.16401 A1 -0.00223 0.00160 0.00095 0.00335 0.01193 A2 -0.01012 0.01634 -0.00626 -0.01699 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00747 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00078 0.00530 0.01316 0.16359 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.92886503D-05 EMin= 7.79007178D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00773202 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00219 0.00000 0.00000 -0.00000 9.14627 R2 6.73332 0.00157 0.00000 0.01716 0.01717 6.75048 R3 2.42504 -0.00000 0.00000 -0.00003 -0.00003 2.42501 R4 2.44499 -0.00397 0.00000 -0.01797 -0.01797 2.42702 A1 1.74271 0.00001 0.00000 0.00410 0.00410 1.74680 A2 2.95249 0.00052 0.00000 0.00194 0.00194 2.95443 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.015473 0.001800 NO RMS Displacement 0.007729 0.001200 NO Predicted change in Energy=-4.967505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128446 0.000000 -0.563050 2 17 0 0.137898 -0.000000 4.269616 3 1 0 0.244002 -0.000000 2.989682 4 1 0 -1.408422 -0.000000 -0.654796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.840000 0.000000 3 H 3.572201 1.284324 0.000000 4 H 1.283259 5.161485 4.001590 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.3096002 1.2101107 1.2054399 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.0058150246 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001306 0.000000 -0.001687 Rot= 1.000000 0.000000 -0.000361 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672086828 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000033585 -0.000000000 0.000604672 2 17 -0.000038989 -0.000000000 -0.000600769 3 1 0.000007146 0.000000000 -0.000003565 4 1 -0.000001742 0.000000000 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604672 RMS 0.000246520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409398 RMS 0.000188218 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.00D-05 DEPred=-4.97D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5779D-02 Trust test= 1.01D+00 RLast= 2.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04900 R2 -0.03321 0.05118 R3 0.02662 -0.01829 0.32163 R4 0.06560 -0.04709 -0.01825 0.16422 A1 -0.00223 0.00161 0.00095 0.00335 0.01193 A2 -0.01031 0.01654 -0.00627 -0.01743 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00760 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00530 0.01315 0.16390 0.32163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.59738506D-07 EMin= 7.78583980D-04 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00844783 RMS(Int)= 0.00005846 Iteration 2 RMS(Cart)= 0.00003057 RMS(Int)= 0.00003186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003186 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001226 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00041 0.00000 0.00000 0.00000 9.14627 R2 6.75048 -0.00020 -0.00002 0.00434 0.00439 6.75488 R3 2.42501 0.00000 0.00000 0.00001 0.00001 2.42502 R4 2.42702 -0.00019 0.00002 -0.00003 0.00006 2.42708 A1 1.74680 0.00000 -0.00000 -0.00424 -0.00425 1.74256 A2 2.95443 -0.00008 -0.00000 -0.01291 -0.01289 2.94154 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013535 0.001800 NO RMS Displacement 0.008435 0.001200 NO Predicted change in Energy=-5.013713D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128310 0.000000 -0.565514 2 17 0 0.131008 -0.000000 4.267533 3 1 0 0.251165 0.000000 2.988812 4 1 0 -1.408832 0.000000 -0.649379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.840000 0.000000 3 H 3.574526 1.284354 0.000000 4 H 1.283266 5.152391 3.999003 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.8144763 1.2102434 1.2055493 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.0071402891 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001163 -0.000000 -0.003746 Rot= 1.000000 -0.000000 0.000657 0.000000 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672086883 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031611 0.000000000 0.000603001 2 17 -0.000029530 0.000000000 -0.000618888 3 1 -0.000003802 -0.000000000 0.000015771 4 1 0.000001722 -0.000000000 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618888 RMS 0.000249795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414030 RMS 0.000190159 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 58 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.58D-08 DEPred=-5.01D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04904 R2 -0.03323 0.05115 R3 0.02665 -0.01833 0.32170 R4 0.06590 -0.04756 -0.01803 0.16459 A1 -0.00222 0.00158 0.00096 0.00335 0.01193 A2 -0.01064 0.01713 -0.00662 -0.01768 -0.00342 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00795 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00073 0.00530 0.01315 0.16522 0.32171 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71434038D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67387 0.32613 Iteration 1 RMS(Cart)= 0.00275427 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00041 -0.00000 0.00000 0.00000 9.14628 R2 6.75488 -0.00019 -0.00143 0.00003 -0.00142 6.75346 R3 2.42502 -0.00000 -0.00000 -0.00000 -0.00001 2.42502 R4 2.42708 -0.00020 -0.00002 -0.00003 -0.00006 2.42701 A1 1.74256 -0.00000 0.00139 -0.00000 0.00138 1.74394 A2 2.94154 -0.00006 0.00420 0.00001 0.00421 2.94575 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004418 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-4.444989D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128352 0.000000 -0.564713 2 17 0 0.133258 -0.000000 4.268212 3 1 0 0.248827 0.000000 2.989102 4 1 0 -1.408701 -0.000000 -0.651149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.840001 0.000000 3 H 3.573775 1.284321 0.000000 4 H 1.283263 5.155361 3.999853 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.3036092 1.2101997 1.2055132 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 50.0068294931 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000384 0.000000 0.001218 Rot= 1.000000 0.000000 -0.000214 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672086887 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000032627 0.000000000 0.000603565 2 17 -0.000034015 0.000000000 -0.000598664 3 1 0.000001173 -0.000000000 -0.000004838 4 1 0.000000214 -0.000000000 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603565 RMS 0.000245787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407958 RMS 0.000187374 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 58 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.95D-09 DEPred=-4.44D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 4.65D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04984 R2 -0.03426 0.05238 R3 0.02695 -0.01866 0.32177 R4 0.06747 -0.04970 -0.01735 0.16744 A1 -0.00227 0.00162 0.00097 0.00319 0.01193 A2 -0.01122 0.01790 -0.00686 -0.01876 -0.00337 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00075 0.00530 0.01312 0.16972 0.32178 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.60285825D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: 0.59135 0.40865 0.00000 Iteration 1 RMS(Cart)= 0.00112621 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14628 -0.00041 -0.00000 0.00000 -0.00000 9.14627 R2 6.75346 -0.00020 0.00058 0.00001 0.00059 6.75404 R3 2.42502 -0.00000 0.00000 -0.00000 0.00000 2.42502 R4 2.42701 -0.00019 0.00003 -0.00001 0.00001 2.42703 A1 1.74394 -0.00000 -0.00057 -0.00001 -0.00058 1.74337 A2 2.94575 -0.00007 -0.00172 0.00001 -0.00171 2.94403 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-1.219089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.84 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.5738 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2843 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.9205 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.779 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843327 RMS(Int)= 0.00811521 Iteration 2 RMS(Cart)= 0.00002844 RMS(Int)= 0.00811519 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00811519 Iteration 1 RMS(Cart)= 0.00271976 RMS(Int)= 0.00262082 Iteration 2 RMS(Cart)= 0.00087801 RMS(Int)= 0.00289328 Iteration 3 RMS(Cart)= 0.00028359 RMS(Int)= 0.00308190 Iteration 4 RMS(Cart)= 0.00009161 RMS(Int)= 0.00315106 Iteration 5 RMS(Cart)= 0.00002960 RMS(Int)= 0.00317418 Iteration 6 RMS(Cart)= 0.00000956 RMS(Int)= 0.00318173 Iteration 7 RMS(Cart)= 0.00000309 RMS(Int)= 0.00318418 Iteration 8 RMS(Cart)= 0.00000100 RMS(Int)= 0.00318497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129548 0.000000 -0.572225 2 17 0 0.136777 -0.000000 4.280471 3 1 0 0.247726 0.000000 2.991469 4 1 0 -1.409923 0.000000 -0.658263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.859999 0.000000 3 H 3.583609 1.293768 0.000000 4 H 1.283263 5.175266 4.008534 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.5601860 1.2002944 1.1956880 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.8117498176 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000337 -0.000000 0.003950 Rot= 1.000000 -0.000000 -0.000334 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672014431 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028947 0.000000000 0.000606967 2 17 0.000434877 0.000000000 -0.006096373 3 1 -0.000465260 -0.000000000 0.005493639 4 1 0.000001435 -0.000000000 -0.000004232 ------------------------------------------------------------------- Cartesian Forces: Max 0.006096373 RMS 0.002382587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959285 RMS 0.001818024 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04984 R2 -0.03426 0.05238 R3 0.02695 -0.01866 0.32177 R4 0.06747 -0.04970 -0.01735 0.16744 A1 -0.00227 0.00162 0.00097 0.00319 0.01193 A2 -0.01122 0.01790 -0.00686 -0.01876 -0.00337 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00075 0.00530 0.01312 0.16960 0.32178 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.64980741D-05 EMin= 7.54407599D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01593502 RMS(Int)= 0.00022199 Iteration 2 RMS(Cart)= 0.00015737 RMS(Int)= 0.00011312 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011312 Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00003656 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00004034 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00004294 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00004389 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00217 0.00000 0.00000 0.00000 9.18407 R2 6.77204 0.00157 0.00000 0.02598 0.02623 6.79827 R3 2.42502 -0.00000 0.00000 0.00004 0.00004 2.42505 R4 2.44487 -0.00396 0.00000 -0.01746 -0.01721 2.42766 A1 1.74337 0.00001 0.00000 -0.00511 -0.00511 1.73826 A2 2.95026 0.00053 0.00000 -0.02527 -0.02518 2.92508 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.027395 0.001800 NO RMS Displacement 0.015835 0.001200 NO Predicted change in Energy=-4.821819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130461 0.000000 -0.578332 2 17 0 0.124849 -0.000000 4.274957 3 1 0 0.262223 0.000000 2.997663 4 1 0 -1.411580 0.000000 -0.652836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.860000 0.000000 3 H 3.597491 1.284660 0.000000 4 H 1.283283 5.161758 4.015937 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.9641162 1.2004192 1.1957732 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.8555535102 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003758 -0.000000 -0.009641 Rot= 0.999999 -0.000000 0.001024 0.000000 Ang= 0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672064049 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016113 0.000000000 0.000587128 2 17 0.000002256 0.000000000 -0.000812718 3 1 -0.000036478 -0.000000000 0.000224678 4 1 0.000018109 -0.000000000 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812718 RMS 0.000296878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469360 RMS 0.000225042 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.96D-05 DEPred=-4.82D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 5.0454D-01 1.2165D-01 Trust test= 1.03D+00 RLast= 4.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04860 R2 -0.03262 0.05036 R3 0.02644 -0.01815 0.32177 R4 0.06507 -0.04646 -0.01843 0.16284 A1 -0.00224 0.00159 0.00097 0.00326 0.01193 A2 -0.01029 0.01685 -0.00670 -0.01687 -0.00338 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00787 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00530 0.01316 0.16312 0.32178 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.69157433D-07 EMin= 7.68208737D-04 Quartic linear search produced a step of 0.03695. Iteration 1 RMS(Cart)= 0.01530488 RMS(Int)= 0.00019229 Iteration 2 RMS(Cart)= 0.00010026 RMS(Int)= 0.00010761 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010761 Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00003488 Iteration 2 RMS(Cart)= 0.00001168 RMS(Int)= 0.00003850 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00004101 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00004193 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00047 0.00000 0.00000 0.00000 9.18407 R2 6.79827 -0.00012 0.00097 -0.00888 -0.00767 6.79060 R3 2.42505 -0.00002 0.00000 -0.00011 -0.00011 2.42495 R4 2.42766 -0.00034 -0.00064 -0.00045 -0.00085 2.42680 A1 1.73826 0.00000 -0.00019 0.00811 0.00792 1.74618 A2 2.92508 -0.00002 -0.00093 0.02411 0.02327 2.94835 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.024404 0.001800 NO RMS Displacement 0.015352 0.001200 NO Predicted change in Energy=-3.245388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130752 0.000000 -0.573854 2 17 0 0.137363 -0.000000 4.278744 3 1 0 0.249309 -0.000000 2.999423 4 1 0 -1.410888 -0.000000 -0.662862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.860000 0.000000 3 H 3.593433 1.284209 0.000000 4 H 1.283227 5.178470 4.021018 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.7324544 1.2001774 1.1955744 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.8553513562 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002104 0.000000 0.006796 Rot= 0.999999 0.000000 -0.001193 -0.000000 Ang= -0.14 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672064284 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000046542 -0.000000000 0.000591259 2 17 -0.000040214 -0.000000000 -0.000543849 3 1 0.000008471 0.000000000 -0.000046033 4 1 -0.000014799 0.000000000 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591259 RMS 0.000233015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385990 RMS 0.000177936 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 59 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.35D-07 DEPred=-3.25D-07 R= 7.26D-01 Trust test= 7.26D-01 RLast= 2.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05096 R2 -0.03579 0.05428 R3 0.02730 -0.01928 0.32204 R4 0.07052 -0.05370 -0.01647 0.17541 A1 -0.00212 0.00148 0.00101 0.00352 0.01193 A2 -0.01195 0.01898 -0.00726 -0.02066 -0.00345 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00898 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00082 0.00530 0.01313 0.17942 0.32208 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.44551880D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67660 0.32340 Iteration 1 RMS(Cart)= 0.00493153 RMS(Int)= 0.00002818 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002271 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00039 -0.00000 0.00000 0.00000 9.18407 R2 6.79060 -0.00020 0.00248 0.00012 0.00255 6.79315 R3 2.42495 0.00002 0.00003 0.00001 0.00005 2.42500 R4 2.42680 -0.00016 0.00028 -0.00013 0.00010 2.42690 A1 1.74618 0.00000 -0.00256 0.00006 -0.00250 1.74368 A2 2.94835 -0.00008 -0.00752 0.00001 -0.00753 2.94082 A3 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.007913 0.001800 NO RMS Displacement 0.004935 0.001200 NO Predicted change in Energy=-2.155280D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130660 0.000000 -0.575294 2 17 0 0.133331 -0.000000 4.277532 3 1 0 0.253496 0.000000 2.998903 4 1 0 -1.411135 -0.000000 -0.659689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.860001 0.000000 3 H 3.594782 1.284263 0.000000 4 H 1.283253 5.173154 4.019489 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.8406275 1.2002537 1.1956370 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.8558083058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.70D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000676 -0.000000 -0.002184 Rot= 1.000000 -0.000000 0.000384 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672064311 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000032104 0.000000000 0.000589402 2 17 -0.000033009 0.000000000 -0.000575937 3 1 0.000000427 -0.000000000 -0.000013281 4 1 0.000000479 -0.000000000 -0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589402 RMS 0.000238292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395621 RMS 0.000181663 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 59 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.70D-08 DEPred=-2.16D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.33D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05142 R2 -0.03557 0.05326 R3 0.02648 -0.01797 0.32189 R4 0.07149 -0.05335 -0.01744 0.17745 A1 -0.00222 0.00159 0.00099 0.00334 0.01192 A2 -0.01145 0.01802 -0.00660 -0.01992 -0.00340 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00828 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00071 0.00530 0.01314 0.17947 0.32189 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.54219509D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: 0.79108 0.20892 0.00000 Iteration 1 RMS(Cart)= 0.00102171 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00040 -0.00000 0.00000 -0.00000 9.18407 R2 6.79315 -0.00019 -0.00053 -0.00005 -0.00059 6.79256 R3 2.42500 -0.00000 -0.00001 0.00001 -0.00000 2.42500 R4 2.42690 -0.00018 -0.00002 0.00006 0.00004 2.42694 A1 1.74368 0.00000 0.00052 0.00001 0.00053 1.74421 A2 2.94082 -0.00007 0.00157 -0.00002 0.00155 2.94237 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-9.412302D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.86 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.5948 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2843 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.9055 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.4965 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844094 RMS(Int)= 0.00811260 Iteration 2 RMS(Cart)= 0.00002873 RMS(Int)= 0.00811258 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00811258 Iteration 1 RMS(Cart)= 0.00272037 RMS(Int)= 0.00261823 Iteration 2 RMS(Cart)= 0.00087765 RMS(Int)= 0.00289034 Iteration 3 RMS(Cart)= 0.00028330 RMS(Int)= 0.00307859 Iteration 4 RMS(Cart)= 0.00009146 RMS(Int)= 0.00314757 Iteration 5 RMS(Cart)= 0.00002953 RMS(Int)= 0.00317061 Iteration 6 RMS(Cart)= 0.00000953 RMS(Int)= 0.00317813 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00318057 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00318136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.131891 0.000000 -0.582160 2 17 0 0.138625 -0.000000 4.290336 3 1 0 0.250554 0.000000 3.001475 4 1 0 -1.412256 -0.000000 -0.668199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.879999 0.000000 3 H 3.603985 1.293711 0.000000 4 H 1.283252 5.195411 4.028827 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.4870619 1.1904370 1.1859048 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.6615503276 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000014 0.000000 0.004930 Rot= 1.000000 0.000000 -0.000500 -0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671992515 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028457 -0.000000000 0.000592901 2 17 0.000438448 0.000000000 -0.006075203 3 1 -0.000468241 -0.000000000 0.005486669 4 1 0.000001337 -0.000000000 -0.000004366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006075203 RMS 0.002376543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003951673 RMS 0.001813798 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05142 R2 -0.03557 0.05326 R3 0.02648 -0.01797 0.32189 R4 0.07149 -0.05335 -0.01744 0.17745 A1 -0.00222 0.00159 0.00099 0.00334 0.01192 A2 -0.01145 0.01802 -0.00660 -0.01992 -0.00340 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00828 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00071 0.00530 0.01313 0.17922 0.32189 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.07018441D-05 EMin= 7.08688950D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01016635 RMS(Int)= 0.00008291 Iteration 2 RMS(Cart)= 0.00006919 RMS(Int)= 0.00003962 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003962 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001532 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.22186 -0.00216 0.00000 0.00000 0.00000 9.22186 R2 6.81054 0.00157 0.00000 0.02159 0.02168 6.83222 R3 2.42500 -0.00000 0.00000 0.00000 0.00000 2.42500 R4 2.44476 -0.00395 0.00000 -0.01644 -0.01635 2.42841 A1 1.74421 0.00001 0.00000 -0.00175 -0.00175 1.74246 A2 2.94865 0.00053 0.00000 -0.01528 -0.01525 2.93340 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.016967 0.001800 NO RMS Displacement 0.010129 0.001200 NO Predicted change in Energy=-4.536071D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.132867 0.000000 -0.586194 2 17 0 0.131949 -0.000000 4.286615 3 1 0 0.259533 0.000000 3.007906 4 1 0 -1.413583 0.000000 -0.666876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.880000 0.000000 3 H 3.615457 1.285058 0.000000 4 H 1.283255 5.189003 4.037740 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.0525345 1.1904633 1.1859100 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.7022862104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002810 -0.000000 -0.006452 Rot= 1.000000 -0.000000 0.000527 0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672041871 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025576 0.000000000 0.000575680 2 17 0.000019876 0.000000000 -0.001059835 3 1 -0.000052452 -0.000000000 0.000484097 4 1 0.000007000 -0.000000000 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059835 RMS 0.000375595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545073 RMS 0.000284472 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.94D-05 DEPred=-4.54D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3581D-02 Trust test= 1.09D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04863 R2 -0.03273 0.05038 R3 0.02629 -0.01778 0.32189 R4 0.06524 -0.04700 -0.01786 0.16350 A1 -0.00220 0.00157 0.00099 0.00339 0.01192 A2 -0.01029 0.01686 -0.00654 -0.01736 -0.00341 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00783 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00530 0.01315 0.16390 0.32189 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.41768507D-07 EMin= 7.13966170D-04 Quartic linear search produced a step of 0.09363. Iteration 1 RMS(Cart)= 0.01006256 RMS(Int)= 0.00008217 Iteration 2 RMS(Cart)= 0.00004183 RMS(Int)= 0.00004720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004720 Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001807 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.22186 -0.00055 0.00000 0.00000 -0.00000 9.22186 R2 6.83222 -0.00003 0.00203 -0.00592 -0.00379 6.82844 R3 2.42500 -0.00001 0.00000 -0.00004 -0.00004 2.42496 R4 2.42841 -0.00052 -0.00153 -0.00019 -0.00162 2.42679 A1 1.74246 0.00000 -0.00016 0.00552 0.00536 1.74782 A2 2.93340 -0.00000 -0.00143 0.01640 0.01501 2.94841 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.015697 0.001800 NO RMS Displacement 0.010081 0.001200 NO Predicted change in Energy=-4.286916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.133143 0.000000 -0.583378 2 17 0 0.140139 -0.000000 4.288963 3 1 0 0.251226 -0.000000 3.009574 4 1 0 -1.413191 -0.000000 -0.673707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.880000 0.000000 3 H 3.613453 1.284203 0.000000 4 H 1.283231 5.200090 4.041886 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.8691201 1.1903002 1.1857745 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.7046260778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001267 0.000000 0.004244 Rot= 1.000000 0.000000 -0.000785 -0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672042218 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000037350 -0.000000000 0.000576793 2 17 -0.000039271 -0.000000000 -0.000551212 3 1 0.000008158 0.000000000 -0.000024893 4 1 -0.000006237 0.000000000 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576793 RMS 0.000230974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383746 RMS 0.000176512 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 60 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.48D-07 DEPred=-4.29D-07 R= 8.11D-01 Trust test= 8.11D-01 RLast= 1.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04937 R2 -0.03372 0.05161 R3 0.02661 -0.01811 0.32193 R4 0.06637 -0.04868 -0.01720 0.16494 A1 -0.00207 0.00144 0.00100 0.00368 0.01192 A2 -0.01129 0.01796 -0.00672 -0.01933 -0.00347 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00855 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00078 0.00530 0.01312 0.16729 0.32194 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.20264388D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26228 0.73772 Iteration 1 RMS(Cart)= 0.00723128 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.22186 -0.00038 0.00000 0.00000 0.00000 9.22186 R2 6.82844 -0.00019 0.00279 0.00110 0.00388 6.83231 R3 2.42496 0.00001 0.00003 -0.00001 0.00002 2.42498 R4 2.42679 -0.00017 0.00119 -0.00113 0.00004 2.42684 A1 1.74782 0.00000 -0.00395 0.00028 -0.00367 1.74415 A2 2.94841 -0.00008 -0.01107 0.00005 -0.01103 2.93738 A3 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011598 0.001800 NO RMS Displacement 0.007230 0.001200 NO Predicted change in Energy=-3.863108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.133022 0.000000 -0.585507 2 17 0 0.134232 -0.000000 4.287170 3 1 0 0.257363 0.000000 3.008860 4 1 0 -1.413542 -0.000000 -0.669071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.880001 0.000000 3 H 3.615505 1.284226 0.000000 4 H 1.283244 5.192294 4.039691 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.5644894 1.1904103 1.1858648 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.7056797085 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001025 -0.000000 -0.003231 Rot= 1.000000 -0.000000 0.000559 0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672042265 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031129 0.000000000 0.000575046 2 17 -0.000031725 0.000000000 -0.000565167 3 1 -0.000000565 -0.000000000 -0.000009901 4 1 0.000001161 -0.000000000 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575046 RMS 0.000233125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387231 RMS 0.000177743 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 60 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-08 DEPred=-3.86D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04894 R2 -0.03326 0.05111 R3 0.02634 -0.01786 0.32202 R4 0.06591 -0.04811 -0.01797 0.16453 A1 -0.00211 0.00148 0.00102 0.00359 0.01192 A2 -0.01098 0.01764 -0.00666 -0.01847 -0.00347 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00828 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00069 0.00530 0.01314 0.16630 0.32202 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.37843097D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.70075 0.27101 0.02824 Iteration 1 RMS(Cart)= 0.00187786 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.22186 -0.00039 -0.00000 0.00000 -0.00000 9.22186 R2 6.83231 -0.00019 -0.00105 -0.00000 -0.00106 6.83125 R3 2.42498 -0.00000 -0.00001 0.00000 -0.00000 2.42498 R4 2.42684 -0.00018 0.00003 -0.00000 0.00002 2.42686 A1 1.74415 -0.00000 0.00095 0.00000 0.00095 1.74510 A2 2.93738 -0.00007 0.00288 -0.00000 0.00287 2.94025 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003022 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-2.397875D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.133048 0.000000 -0.584949 2 17 0 0.135766 -0.000000 4.287642 3 1 0 0.255764 0.000000 3.009023 4 1 0 -1.413451 -0.000000 -0.670264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.880000 0.000000 3 H 3.614942 1.284238 0.000000 4 H 1.283242 5.194315 4.040227 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.9030257 1.1903820 1.1858416 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.7053227879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000275 0.000000 0.000849 Rot= 1.000000 0.000000 -0.000145 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672042268 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031788 -0.000000000 0.000575480 2 17 -0.000032774 0.000000000 -0.000572072 3 1 0.000000793 -0.000000000 -0.000003301 4 1 0.000000192 -0.000000000 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575480 RMS 0.000234617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389730 RMS 0.000178913 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 60 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.31D-09 DEPred=-2.40D-09 R= 9.65D-01 Trust test= 9.65D-01 RLast= 3.21D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.03120 0.04883 R3 0.02599 -0.01753 0.32205 R4 0.06290 -0.04473 -0.01866 0.15982 A1 -0.00210 0.00147 0.00103 0.00357 0.01192 A2 -0.01044 0.01715 -0.00667 -0.01746 -0.00346 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00825 A3 -0.00000 0.00530 ITU= 0 0 0 1 0 Eigenvalues --- 0.00071 0.00530 0.01313 0.15908 0.32206 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.80675951D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.57218 0.42782 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081031 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.22186 -0.00039 0.00000 0.00000 -0.00000 9.22186 R2 6.83125 -0.00019 0.00046 -0.00002 0.00043 6.83169 R3 2.42498 0.00000 0.00000 -0.00000 0.00000 2.42498 R4 2.42686 -0.00018 -0.00001 0.00002 0.00001 2.42687 A1 1.74510 0.00000 -0.00041 -0.00001 -0.00041 1.74468 A2 2.94025 -0.00007 -0.00123 -0.00000 -0.00123 2.93902 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-6.392749D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.88 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.6149 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2842 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 99.9866 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.464 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845599 RMS(Int)= 0.00810780 Iteration 2 RMS(Cart)= 0.00002919 RMS(Int)= 0.00810778 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00810778 Iteration 1 RMS(Cart)= 0.00272198 RMS(Int)= 0.00261367 Iteration 2 RMS(Cart)= 0.00087713 RMS(Int)= 0.00288514 Iteration 3 RMS(Cart)= 0.00028280 RMS(Int)= 0.00307272 Iteration 4 RMS(Cart)= 0.00009119 RMS(Int)= 0.00314136 Iteration 5 RMS(Cart)= 0.00002941 RMS(Int)= 0.00316427 Iteration 6 RMS(Cart)= 0.00000948 RMS(Int)= 0.00317174 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00317415 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00317493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.134245 0.000000 -0.592357 2 17 0 0.139611 -0.000000 4.299984 3 1 0 0.254318 0.000000 3.011426 4 1 0 -1.414653 -0.000000 -0.677601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.899999 0.000000 3 H 3.624670 1.293653 0.000000 4 H 1.283242 5.214603 4.048998 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.2337660 1.1807136 1.1762513 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.5127328413 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000240 -0.000000 0.004103 Rot= 1.000000 -0.000000 -0.000360 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671971165 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028076 0.000000000 0.000578447 2 17 0.000450544 0.000000000 -0.006052198 3 1 -0.000480022 -0.000000000 0.005478004 4 1 0.000001402 -0.000000000 -0.000004253 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052198 RMS 0.002370064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003945007 RMS 0.001809622 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04710 R2 -0.03120 0.04883 R3 0.02599 -0.01753 0.32205 R4 0.06290 -0.04473 -0.01866 0.15982 A1 -0.00210 0.00147 0.00103 0.00357 0.01192 A2 -0.01044 0.01715 -0.00667 -0.01746 -0.00346 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00825 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00072 0.00530 0.01312 0.15894 0.32206 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02731307D-04 EMin= 7.17422451D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01473560 RMS(Int)= 0.00018854 Iteration 2 RMS(Cart)= 0.00014094 RMS(Int)= 0.00009474 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009474 Iteration 1 RMS(Cart)= 0.00003233 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00003380 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003597 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00003676 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00215 0.00000 0.00000 0.00000 9.25966 R2 6.84963 0.00157 0.00000 0.02669 0.02690 6.87653 R3 2.42498 -0.00000 0.00000 -0.00010 -0.00010 2.42488 R4 2.44465 -0.00395 0.00000 -0.01864 -0.01843 2.42622 A1 1.74468 0.00001 0.00000 -0.00357 -0.00357 1.74111 A2 2.94540 0.00054 0.00000 -0.02329 -0.02321 2.92219 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.025514 0.001800 NO RMS Displacement 0.014650 0.001200 NO Predicted change in Energy=-5.137161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135410 -0.000000 -0.597973 2 17 0 0.128968 -0.000000 4.294889 3 1 0 0.267820 0.000000 3.018520 4 1 0 -1.416346 0.000000 -0.673985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.900000 0.000000 3 H 3.638903 1.283899 0.000000 4 H 1.283189 5.203624 4.058449 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.9409770 1.1807926 1.1762967 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.5594781165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003920 -0.000000 -0.008892 Rot= 1.000000 -0.000000 0.000874 0.000000 Ang= 0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672020572 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000059299 0.000000000 0.000559977 2 17 -0.000041831 0.000000000 -0.000381988 3 1 0.000008424 -0.000000000 -0.000177317 4 1 -0.000025892 -0.000000000 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559977 RMS 0.000203498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322548 RMS 0.000155807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.94D-05 DEPred=-5.14D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 5.0454D-01 1.2055D-01 Trust test= 9.62D-01 RLast= 4.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04837 R2 -0.03244 0.05004 R3 0.02630 -0.01783 0.32206 R4 0.06527 -0.04703 -0.01800 0.16415 A1 -0.00212 0.00148 0.00103 0.00353 0.01192 A2 -0.01066 0.01736 -0.00677 -0.01781 -0.00346 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A2 0.00825 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00530 0.01316 0.16486 0.32206 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.03295594D-07 EMin= 7.22916887D-04 Quartic linear search produced a step of -0.03394. Iteration 1 RMS(Cart)= 0.01007889 RMS(Int)= 0.00008303 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.00004302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004302 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001640 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00032 -0.00000 0.00000 -0.00000 9.25966 R2 6.87653 -0.00024 -0.00091 -0.00557 -0.00639 6.87014 R3 2.42488 0.00003 0.00000 0.00005 0.00005 2.42493 R4 2.42622 -0.00006 0.00063 -0.00023 0.00049 2.42671 A1 1.74111 -0.00000 0.00012 0.00488 0.00500 1.74611 A2 2.92219 -0.00007 0.00079 0.01476 0.01558 2.93778 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.016432 0.001800 NO RMS Displacement 0.010102 0.001200 NO Predicted change in Energy=-1.532445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135476 0.000000 -0.594914 2 17 0 0.137235 -0.000000 4.297491 3 1 0 0.259125 0.000000 3.019130 4 1 0 -1.415853 0.000000 -0.680256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.900000 0.000000 3 H 3.635522 1.284159 0.000000 4 H 1.283218 5.214408 4.060912 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.7654524 1.1806458 1.1761773 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.5565503940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001620 0.000000 0.004657 Rot= 1.000000 0.000000 -0.000770 -0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672020752 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000040054 0.000000000 0.000561564 2 17 -0.000034400 0.000000000 -0.000535701 3 1 0.000002685 -0.000000000 -0.000025598 4 1 -0.000008339 -0.000000000 -0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561564 RMS 0.000224694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373225 RMS 0.000171479 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 61 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.81D-07 DEPred=-1.53D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04514 R2 -0.02855 0.04550 R3 0.02514 -0.01643 0.32161 R4 0.06067 -0.04118 -0.01960 0.15847 A1 -0.00195 0.00130 0.00109 0.00381 0.01192 A2 -0.00982 0.01646 -0.00648 -0.01633 -0.00349 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00811 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00067 0.00530 0.01308 0.15315 0.32165 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.25849386D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90505 0.09495 Iteration 1 RMS(Cart)= 0.00103378 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00037 0.00000 0.00000 0.00000 9.25966 R2 6.87014 -0.00019 0.00061 -0.00014 0.00046 6.87060 R3 2.42493 0.00001 -0.00001 0.00003 0.00003 2.42496 R4 2.42671 -0.00016 -0.00005 0.00014 0.00009 2.42680 A1 1.74611 -0.00000 -0.00047 -0.00013 -0.00061 1.74550 A2 2.93778 -0.00007 -0.00148 -0.00002 -0.00150 2.93628 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-1.230172D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.9 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.6355 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2842 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.0445 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.3222 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846877 RMS(Int)= 0.00810400 Iteration 2 RMS(Cart)= 0.00002959 RMS(Int)= 0.00810398 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00810398 Iteration 1 RMS(Cart)= 0.00272293 RMS(Int)= 0.00260950 Iteration 2 RMS(Cart)= 0.00087656 RMS(Int)= 0.00288041 Iteration 3 RMS(Cart)= 0.00028233 RMS(Int)= 0.00306740 Iteration 4 RMS(Cart)= 0.00009095 RMS(Int)= 0.00313575 Iteration 5 RMS(Cart)= 0.00002930 RMS(Int)= 0.00315853 Iteration 6 RMS(Cart)= 0.00000944 RMS(Int)= 0.00316595 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00316835 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00316912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.136640 0.000000 -0.602389 2 17 0 0.140949 -0.000000 4.309773 3 1 0 0.257777 0.000000 3.021461 4 1 0 -1.417054 0.000000 -0.687393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.919999 0.000000 3 H 3.645251 1.293599 0.000000 4 H 1.283233 5.234410 4.069478 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.0588967 1.1710998 1.1667073 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.3650070026 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000203 0.000000 0.003997 Rot= 1.000000 0.000000 -0.000342 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671950312 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000027385 0.000000000 0.000563944 2 17 0.000459647 0.000000001 -0.006030893 3 1 -0.000488834 -0.000000001 0.005470871 4 1 0.000001802 -0.000000000 -0.000003923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030893 RMS 0.002364162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003938753 RMS 0.001805773 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04514 R2 -0.02855 0.04550 R3 0.02514 -0.01643 0.32161 R4 0.06067 -0.04118 -0.01960 0.15847 A1 -0.00195 0.00130 0.00109 0.00381 0.01192 A2 -0.00982 0.01646 -0.00648 -0.01633 -0.00349 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00811 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00067 0.00530 0.01307 0.15302 0.32165 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06845097D-04 EMin= 6.72643889D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01600874 RMS(Int)= 0.00022598 Iteration 2 RMS(Cart)= 0.00016631 RMS(Int)= 0.00011470 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011470 Iteration 1 RMS(Cart)= 0.00003914 RMS(Int)= 0.00003694 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00004076 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00004337 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00004432 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00004463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00213 0.00000 0.00000 0.00000 9.29745 R2 6.88853 0.00157 0.00000 0.02839 0.02864 6.91716 R3 2.42496 -0.00000 0.00000 -0.00024 -0.00024 2.42472 R4 2.44455 -0.00394 0.00000 -0.01941 -0.01916 2.42539 A1 1.74550 0.00001 0.00000 -0.00353 -0.00353 1.74196 A2 2.94275 0.00055 0.00000 -0.02558 -0.02548 2.91727 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.028060 0.001800 NO RMS Displacement 0.015907 0.001200 NO Predicted change in Energy=-5.346239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137996 -0.000000 -0.608310 2 17 0 0.129291 -0.000000 4.304424 3 1 0 0.272625 0.000000 3.028991 4 1 0 -1.418888 0.000000 -0.683652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.920000 0.000000 3 H 3.660406 1.283462 0.000000 4 H 1.283106 5.222812 4.079821 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5710478 1.1711811 1.1667527 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.4138941352 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.004434 -0.000000 -0.009352 Rot= 1.000000 -0.000000 0.000947 0.000000 Ang= 0.11 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671999307 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000103342 0.000000000 0.000546587 2 17 -0.000066935 0.000000000 -0.000131145 3 1 0.000033225 -0.000000000 -0.000413497 4 1 -0.000069632 -0.000000000 -0.000001945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546587 RMS 0.000205761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307656 RMS 0.000159808 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.90D-05 DEPred=-5.35D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.0454D-01 1.2900D-01 Trust test= 9.16D-01 RLast= 4.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04815 R2 -0.03221 0.04978 R3 0.02614 -0.01741 0.32166 R4 0.06531 -0.04725 -0.01749 0.16438 A1 -0.00202 0.00137 0.00108 0.00368 0.01192 A2 -0.01093 0.01778 -0.00682 -0.01807 -0.00347 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00851 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00530 0.01312 0.16550 0.32166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91249175D-07 EMin= 6.69026076D-04 Quartic linear search produced a step of -0.07288. Iteration 1 RMS(Cart)= 0.01029739 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00005042 RMS(Int)= 0.00004170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004170 Iteration 1 RMS(Cart)= 0.00001418 RMS(Int)= 0.00001353 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001590 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00024 -0.00000 0.00000 -0.00000 9.29745 R2 6.91716 -0.00031 -0.00209 -0.00554 -0.00754 6.90963 R3 2.42472 0.00007 0.00002 0.00018 0.00019 2.42491 R4 2.42539 0.00011 0.00140 -0.00023 0.00125 2.42664 A1 1.74196 -0.00001 0.00026 0.00451 0.00476 1.74673 A2 2.91727 -0.00010 0.00186 0.01435 0.01625 2.93351 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.017220 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy=-3.878035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137919 -0.000000 -0.605151 2 17 0 0.137779 -0.000000 4.307118 3 1 0 0.263513 0.000000 3.029164 4 1 0 -1.418341 0.000000 -0.689680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.920000 0.000000 3 H 3.656418 1.284124 0.000000 4 H 1.283209 5.233498 4.081475 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.4197395 1.1710418 1.1666407 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.4088247904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.71D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001897 0.000000 0.004816 Rot= 1.000000 0.000000 -0.000774 -0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671999763 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000039608 0.000000000 0.000546778 2 17 -0.000032511 0.000000000 -0.000525286 3 1 0.000000755 -0.000000000 -0.000021972 4 1 -0.000007852 -0.000000000 0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546778 RMS 0.000219481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364900 RMS 0.000167551 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 62 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.56D-07 DEPred=-3.88D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04613 R2 -0.02978 0.04694 R3 0.02569 -0.01674 0.32169 R4 0.06450 -0.04557 -0.01666 0.16951 A1 -0.00161 0.00095 0.00128 0.00441 0.01189 A2 -0.01079 0.01754 -0.00691 -0.01863 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00857 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00530 0.01298 0.16516 0.32169 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.72802193D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05929 -0.05929 Iteration 1 RMS(Cart)= 0.00057943 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000325 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.29745 -0.00036 -0.00000 0.00000 0.00000 9.29745 R2 6.90963 -0.00018 -0.00045 -0.00002 -0.00046 6.90917 R3 2.42491 0.00001 0.00001 0.00001 0.00003 2.42494 R4 2.42664 -0.00016 0.00007 -0.00000 0.00008 2.42672 A1 1.74673 -0.00000 0.00028 -0.00020 0.00008 1.74681 A2 2.93351 -0.00007 0.00096 0.00005 0.00102 2.93453 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-1.434577D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.92 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.6564 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2841 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.0801 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 168.0778 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847696 RMS(Int)= 0.00810118 Iteration 2 RMS(Cart)= 0.00002988 RMS(Int)= 0.00810115 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00810115 Iteration 1 RMS(Cart)= 0.00272390 RMS(Int)= 0.00260705 Iteration 2 RMS(Cart)= 0.00087627 RMS(Int)= 0.00287762 Iteration 3 RMS(Cart)= 0.00028205 RMS(Int)= 0.00306423 Iteration 4 RMS(Cart)= 0.00009080 RMS(Int)= 0.00313239 Iteration 5 RMS(Cart)= 0.00002923 RMS(Int)= 0.00315510 Iteration 6 RMS(Cart)= 0.00000941 RMS(Int)= 0.00316249 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00316487 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00316564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.139080 -0.000000 -0.612178 2 17 0 0.142839 -0.000000 4.319770 3 1 0 0.260719 0.000000 3.031604 4 1 0 -1.419447 0.000000 -0.697744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.939999 0.000000 3 H 3.665650 1.293548 0.000000 4 H 1.283223 5.255111 4.090354 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.0107099 1.1615905 1.1572682 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.2183219361 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000101 0.000000 0.004669 Rot= 1.000000 0.000000 -0.000463 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671929937 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000027374 0.000000000 0.000549625 2 17 0.000463886 0.000000001 -0.006011889 3 1 -0.000492795 -0.000000001 0.005465704 4 1 0.000001535 -0.000000000 -0.000003440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006011889 RMS 0.002358983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932745 RMS 0.001802269 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04613 R2 -0.02978 0.04694 R3 0.02569 -0.01674 0.32169 R4 0.06450 -0.04557 -0.01666 0.16951 A1 -0.00161 0.00095 0.00128 0.00441 0.01189 A2 -0.01079 0.01754 -0.00691 -0.01863 -0.00356 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00857 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00059 0.00530 0.01297 0.16491 0.32169 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00400349D-04 EMin= 5.88581470D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02591629 RMS(Int)= 0.00061758 Iteration 2 RMS(Cart)= 0.00039184 RMS(Int)= 0.00032884 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032884 Iteration 1 RMS(Cart)= 0.00011232 RMS(Int)= 0.00010458 Iteration 2 RMS(Cart)= 0.00003562 RMS(Int)= 0.00011535 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00012266 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00012529 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012615 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00012643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.33525 -0.00212 0.00000 0.00000 0.00000 9.33525 R2 6.92707 0.00157 0.00000 0.03343 0.03415 6.96122 R3 2.42494 -0.00000 0.00000 -0.00009 -0.00009 2.42485 R4 2.44445 -0.00393 0.00000 -0.01822 -0.01751 2.42694 A1 1.74681 0.00001 0.00000 -0.00789 -0.00789 1.73892 A2 2.94105 0.00056 0.00000 -0.04254 -0.04223 2.89882 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.045977 0.001800 NO RMS Displacement 0.025654 0.001200 NO Predicted change in Energy=-5.021337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140497 -0.000000 -0.620866 2 17 0 0.122394 -0.000000 4.312134 3 1 0 0.285049 0.000000 3.038193 4 1 0 -1.421914 0.000000 -0.688009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.940000 0.000000 3 H 3.683721 1.284283 0.000000 4 H 1.283175 5.233193 4.098573 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.4952531 1.1618100 1.1574226 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.2636232755 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006393 -0.000000 -0.013489 Rot= 0.999998 -0.000000 0.001744 0.000000 Ang= 0.20 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671978596 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000058502 0.000000000 0.000526686 2 17 0.000003409 0.000000001 -0.000631399 3 1 -0.000039261 -0.000000001 0.000101261 4 1 -0.000022649 -0.000000000 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631399 RMS 0.000240107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389221 RMS 0.000182071 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.87D-05 DEPred=-5.02D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 5.0454D-01 1.7282D-01 Trust test= 9.69D-01 RLast= 5.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04749 R2 -0.03128 0.04858 R3 0.02563 -0.01669 0.32168 R4 0.06415 -0.04557 -0.01683 0.16145 A1 -0.00175 0.00108 0.00128 0.00414 0.01190 A2 -0.01064 0.01745 -0.00689 -0.01717 -0.00352 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00831 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00530 0.01307 0.16211 0.32169 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.89649826D-06 EMin= 6.22043012D-04 Quartic linear search produced a step of 0.00236. Iteration 1 RMS(Cart)= 0.03105590 RMS(Int)= 0.00080313 Iteration 2 RMS(Cart)= 0.00042395 RMS(Int)= 0.00044147 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00044147 Iteration 1 RMS(Cart)= 0.00014803 RMS(Int)= 0.00014258 Iteration 2 RMS(Cart)= 0.00004777 RMS(Int)= 0.00015739 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00016764 Iteration 4 RMS(Cart)= 0.00000498 RMS(Int)= 0.00017139 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00017264 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00017305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.33525 -0.00039 0.00000 0.00000 -0.00000 9.33525 R2 6.96122 -0.00014 0.00008 -0.01939 -0.01833 6.94290 R3 2.42485 0.00002 -0.00000 -0.00005 -0.00005 2.42480 R4 2.42694 -0.00024 -0.00004 -0.00150 -0.00057 2.42637 A1 1.73892 -0.00001 -0.00002 0.01547 0.01545 1.75437 A2 2.89882 -0.00002 -0.00010 0.04787 0.04811 2.94693 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.050823 0.001800 NO RMS Displacement 0.031259 0.001200 NO Predicted change in Energy=-8.763765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140805 -0.000000 -0.611634 2 17 0 0.148050 -0.000000 4.319913 3 1 0 0.258155 0.000000 3.040663 4 1 0 -1.420367 0.000000 -0.707489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.940000 0.000000 3 H 3.674023 1.283980 0.000000 4 H 1.283148 5.266375 4.106833 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.3283981 1.1613641 1.1570617 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.2607809815 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.005024 0.000000 0.013965 Rot= 0.999997 0.000000 -0.002380 -0.000000 Ang= -0.27 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671979132 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000069183 0.000000000 0.000534939 2 17 -0.000045299 0.000000000 -0.000448558 3 1 0.000014521 -0.000000000 -0.000086230 4 1 -0.000038406 -0.000000000 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534939 RMS 0.000204802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336714 RMS 0.000157488 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 63 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-07 DEPred=-8.76D-07 R= 6.11D-01 Trust test= 6.11D-01 RLast= 5.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04935 R2 -0.03357 0.05124 R3 0.02599 -0.01717 0.32171 R4 0.06875 -0.05121 -0.01598 0.17279 A1 -0.00177 0.00106 0.00125 0.00408 0.01187 A2 -0.01247 0.01973 -0.00712 -0.02156 -0.00344 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00976 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00075 0.00530 0.01292 0.17519 0.32173 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.02358515D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63215 0.36785 Iteration 1 RMS(Cart)= 0.01173432 RMS(Int)= 0.00014025 Iteration 2 RMS(Cart)= 0.00005798 RMS(Int)= 0.00010443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010443 Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00003336 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00003682 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00003919 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00004006 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00004034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.33525 -0.00034 0.00000 0.00000 0.00000 9.33525 R2 6.94290 -0.00020 0.00674 -0.00012 0.00639 6.94929 R3 2.42480 0.00004 0.00002 0.00010 0.00012 2.42492 R4 2.42637 -0.00011 0.00021 0.00006 0.00005 2.42642 A1 1.75437 -0.00001 -0.00568 -0.00068 -0.00637 1.74801 A2 2.94693 -0.00008 -0.01770 0.00017 -0.01761 2.92932 A3 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.018493 0.001800 NO RMS Displacement 0.011754 0.001200 NO Predicted change in Energy=-1.052006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140492 -0.000000 -0.615199 2 17 0 0.138502 -0.000000 4.316917 3 1 0 0.267941 0.000000 3.039454 4 1 0 -1.420919 0.000000 -0.699719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.940000 0.000000 3 H 3.677404 1.284004 0.000000 4 H 1.283213 5.253421 4.102884 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.1216697 1.1615411 1.1572069 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.2623740055 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001559 -0.000000 -0.005406 Rot= 1.000000 -0.000000 0.000903 0.000000 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671979272 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031585 0.000000000 0.000530850 2 17 -0.000035652 0.000000000 -0.000463252 3 1 0.000003476 -0.000000000 -0.000070113 4 1 0.000000592 -0.000000000 0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530850 RMS 0.000204859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340117 RMS 0.000157181 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 63 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-07 DEPred=-1.05D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04767 R2 -0.03079 0.04690 R3 0.02040 -0.00979 0.32022 R4 0.06771 -0.04898 -0.02258 0.17282 A1 -0.00063 -0.00057 0.00310 0.00523 0.01135 A2 -0.01082 0.01729 -0.00471 -0.02003 -0.00424 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.00858 A3 0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00530 0.01245 0.17024 0.32081 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.69806579D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.85064 0.14936 0.00000 Iteration 1 RMS(Cart)= 0.00159268 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.33525 -0.00034 -0.00000 0.00000 0.00000 9.33525 R2 6.94929 -0.00019 -0.00095 -0.00029 -0.00126 6.94803 R3 2.42492 -0.00000 -0.00002 0.00003 0.00001 2.42494 R4 2.42642 -0.00012 -0.00001 0.00024 0.00022 2.42664 A1 1.74801 -0.00001 0.00095 -0.00065 0.00030 1.74830 A2 2.92932 -0.00007 0.00263 0.00013 0.00275 2.93207 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-1.190258D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140393 -0.000000 -0.614823 2 17 0 0.139846 -0.000000 4.317223 3 1 0 0.266344 0.000000 3.039347 4 1 0 -1.420765 0.000000 -0.700295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.940001 0.000000 3 H 3.676737 1.284121 0.000000 4 H 1.283221 5.254616 4.102591 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.4010527 1.1615267 1.1571965 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.2617523104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000427 0.000000 0.000559 Rot= 1.000000 0.000000 -0.000115 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671979286 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026378 0.000000000 0.000531899 2 17 -0.000030402 0.000000000 -0.000533263 3 1 -0.000001122 -0.000000000 -0.000000620 4 1 0.000005146 -0.000000000 0.000001985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533263 RMS 0.000217742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362836 RMS 0.000166460 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 63 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-08 DEPred=-1.19D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.05D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04765 R2 -0.03197 0.04868 R3 0.02639 -0.01418 0.32320 R4 0.07207 -0.05734 -0.00369 0.18484 A1 0.00360 -0.00504 0.00508 0.01089 0.00906 A2 -0.01276 0.01949 -0.00685 -0.02500 -0.00493 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.00955 A3 0.00000 0.00530 ITU= 0 0 0 1 0 Eigenvalues --- 0.00061 0.00530 0.00902 0.18838 0.32378 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.80945600D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.66483 0.33517 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087390 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.33525 -0.00036 -0.00000 0.00000 -0.00000 9.33525 R2 6.94803 -0.00017 0.00042 -0.00011 0.00031 6.94834 R3 2.42494 -0.00001 -0.00000 -0.00000 -0.00001 2.42493 R4 2.42664 -0.00017 -0.00007 0.00010 0.00003 2.42667 A1 1.74830 -0.00000 -0.00010 -0.00072 -0.00082 1.74748 A2 2.93207 -0.00006 -0.00092 0.00002 -0.00090 2.93117 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-1.723918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.94 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.6767 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2841 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.1705 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.9954 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00849181 RMS(Int)= 0.00809569 Iteration 2 RMS(Cart)= 0.00003033 RMS(Int)= 0.00809566 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00809566 Iteration 1 RMS(Cart)= 0.00272540 RMS(Int)= 0.00260225 Iteration 2 RMS(Cart)= 0.00087566 RMS(Int)= 0.00287215 Iteration 3 RMS(Cart)= 0.00028151 RMS(Int)= 0.00305806 Iteration 4 RMS(Cart)= 0.00009052 RMS(Int)= 0.00312588 Iteration 5 RMS(Cart)= 0.00002911 RMS(Int)= 0.00314844 Iteration 6 RMS(Cart)= 0.00000936 RMS(Int)= 0.00315577 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00315814 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00315890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141494 -0.000000 -0.622306 2 17 0 0.143873 -0.000000 4.329478 3 1 0 0.264544 0.000000 3.041622 4 1 0 -1.421890 0.000000 -0.707343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.959999 0.000000 3 H 3.686358 1.293497 0.000000 4 H 1.283217 5.274578 4.110815 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.7619820 1.1522131 1.1479568 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.0730531674 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000014 0.000000 0.003965 Rot= 1.000000 0.000000 -0.000361 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671910100 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025003 0.000000000 0.000535584 2 17 0.000476184 0.000000002 -0.005991177 3 1 -0.000504905 -0.000000002 0.005458522 4 1 0.000003718 -0.000000000 -0.000002928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991177 RMS 0.002353346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003927582 RMS 0.001798787 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04765 R2 -0.03197 0.04868 R3 0.02639 -0.01418 0.32320 R4 0.07207 -0.05734 -0.00369 0.18484 A1 0.00360 -0.00504 0.00508 0.01089 0.00906 A2 -0.01276 0.01949 -0.00685 -0.02500 -0.00493 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.00955 A3 0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00061 0.00530 0.00902 0.18817 0.32378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.48348806D-05 EMin= 6.07739010D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02275657 RMS(Int)= 0.00025399 Iteration 2 RMS(Cart)= 0.00018771 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00211 0.00000 0.00000 0.00000 9.37304 R2 6.96621 0.00157 0.00000 0.02088 0.02092 6.98712 R3 2.42493 -0.00000 0.00000 0.00006 0.00006 2.42499 R4 2.44435 -0.00393 0.00000 -0.01724 -0.01721 2.42715 A1 1.74748 0.00001 0.00000 0.02721 0.02721 1.77469 A2 2.93780 0.00057 0.00000 -0.01034 -0.01033 2.92747 A3 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.046765 0.001800 NO RMS Displacement 0.022725 0.001200 NO Predicted change in Energy=-4.748461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.147706 -0.000000 -0.617058 2 17 0 0.145155 -0.000001 4.334288 3 1 0 0.273373 0.000001 3.056312 4 1 0 -1.425790 0.000000 -0.732090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.960000 0.000000 3 H 3.697426 1.284391 0.000000 4 H 1.283250 5.304343 4.152005 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 312.2575719 1.1516999 1.1474677 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.1040232661 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.008675 -0.000001 0.008372 Rot= 1.000000 -0.000000 -0.000661 0.000000 Ang= -0.08 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671958096 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017500 0.000000001 0.000478257 2 17 -0.000000147 0.000000002 -0.000701791 3 1 -0.000047554 -0.000000002 0.000186435 4 1 0.000030202 -0.000000000 0.000037098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701791 RMS 0.000251803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407518 RMS 0.000197917 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-05 DEPred=-4.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 5.0454D-01 1.1926D-01 Trust test= 1.01D+00 RLast= 3.98D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04853 R2 -0.03275 0.04936 R3 0.02578 -0.01358 0.32321 R4 0.06972 -0.05481 -0.00500 0.17016 A1 0.00204 -0.00350 0.00511 0.00758 0.00915 A2 -0.01250 0.01920 -0.00664 -0.02292 -0.00440 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.00927 A3 0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00530 0.00954 0.17750 0.32360 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.95053140D-07 EMin= 6.11309075D-04 Quartic linear search produced a step of 0.00654. Iteration 1 RMS(Cart)= 0.00561569 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00041 0.00000 0.00000 0.00000 9.37304 R2 6.98712 -0.00011 0.00014 -0.00124 -0.00110 6.98602 R3 2.42499 -0.00003 0.00000 0.00004 0.00004 2.42503 R4 2.42715 -0.00030 -0.00011 -0.00018 -0.00029 2.42686 A1 1.77469 -0.00008 0.00018 -0.00778 -0.00761 1.76708 A2 2.92747 -0.00001 -0.00007 0.00369 0.00362 2.93109 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.011583 0.001800 NO RMS Displacement 0.005619 0.001200 NO Predicted change in Energy=-3.977680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.146045 -0.000000 -0.619106 2 17 0 0.145409 -0.000001 4.332324 3 1 0 0.270528 0.000001 3.054194 4 1 0 -1.424860 0.000000 -0.725960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.960000 0.000000 3 H 3.696845 1.284239 0.000000 4 H 1.283272 5.296412 4.142935 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 311.8940587 1.1518216 1.1475836 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.1079317572 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002436 0.000000 -0.003354 Rot= 1.000000 0.000000 0.000120 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671958755 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000000930 0.000000001 0.000490663 2 17 -0.000014898 0.000000001 -0.000611695 3 1 -0.000027027 -0.000000002 0.000094135 4 1 0.000042856 -0.000000000 0.000026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611695 RMS 0.000228637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380707 RMS 0.000178995 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 64 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.59D-07 DEPred=-3.98D-07 R= 1.66D+00 Trust test= 1.66D+00 RLast= 8.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04917 R2 -0.03275 0.04850 R3 0.02243 -0.00962 0.32235 R4 0.06974 -0.05288 -0.01396 0.16589 A1 0.00001 -0.00022 0.00056 0.00018 0.00300 A2 -0.01205 0.01798 -0.00337 -0.02019 -0.00115 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.00785 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00341 0.00530 0.17126 0.32243 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12204270D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92420 -1.92420 Iteration 1 RMS(Cart)= 0.01574740 RMS(Int)= 0.00017198 Iteration 2 RMS(Cart)= 0.00012792 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00038 0.00000 0.00000 -0.00000 9.37304 R2 6.98602 -0.00014 -0.00211 0.00378 0.00168 6.98771 R3 2.42503 -0.00004 0.00008 -0.00018 -0.00010 2.42493 R4 2.42686 -0.00023 -0.00055 0.00028 -0.00026 2.42660 A1 1.76708 -0.00006 -0.01464 -0.00566 -0.02029 1.74679 A2 2.93109 -0.00004 0.00697 -0.01071 -0.00373 2.92736 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.034280 0.001800 NO RMS Displacement 0.015775 0.001200 NO Predicted change in Energy=-5.591265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142463 -0.000000 -0.625754 2 17 0 0.139745 -0.000001 4.326211 3 1 0 0.270803 0.000001 3.048815 4 1 0 -1.423053 0.000000 -0.707820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.959999 0.000000 3 H 3.697735 1.284101 0.000000 4 H 1.283216 5.271034 4.120856 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.8325391 1.1521939 1.1479250 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.1172647050 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003929 0.000000 -0.010612 Rot= 1.000000 0.000000 0.000826 -0.000000 Ang= 0.09 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671959313 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022453 0.000000001 0.000520664 2 17 -0.000028219 0.000000001 -0.000530838 3 1 -0.000002127 -0.000000001 0.000009799 4 1 0.000007893 -0.000000000 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530838 RMS 0.000214931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357578 RMS 0.000164013 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 64 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.58D-07 DEPred=-5.59D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04739 R2 -0.03109 0.04695 R3 0.02329 -0.01041 0.32189 R4 0.06688 -0.05031 -0.01180 0.16201 A1 -0.00038 0.00021 0.00009 0.00018 0.00300 A2 -0.01110 0.01706 -0.00349 -0.01879 -0.00096 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A2 A3 A2 0.00736 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00340 0.00530 0.16552 0.32190 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.81880328D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.81543 0.57663 -0.39207 Iteration 1 RMS(Cart)= 0.00140235 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00036 0.00000 0.00000 0.00000 9.37304 R2 6.98771 -0.00016 -0.00074 -0.00003 -0.00077 6.98693 R3 2.42493 -0.00001 0.00004 -0.00006 -0.00002 2.42490 R4 2.42660 -0.00017 -0.00006 0.00004 -0.00003 2.42657 A1 1.74679 0.00000 0.00076 -0.00000 0.00076 1.74755 A2 2.92736 -0.00006 0.00211 -0.00001 0.00210 2.92946 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-1.088073D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142499 -0.000000 -0.625328 2 17 0 0.140885 -0.000001 4.326570 3 1 0 0.269636 0.000001 3.048956 4 1 0 -1.422989 0.000000 -0.708747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.960000 0.000000 3 H 3.697326 1.284085 0.000000 4 H 1.283204 5.272582 4.121324 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.0981816 1.1521728 1.1479077 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 49.1171695299 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000192 0.000000 0.000647 Rot= 1.000000 0.000000 -0.000107 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671959314 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029677 0.000000000 0.000521272 2 17 -0.000030376 0.000000001 -0.000521229 3 1 0.000000192 -0.000000001 0.000000032 4 1 0.000000506 -0.000000000 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521272 RMS 0.000213153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354714 RMS 0.000162676 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 64 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.43D-10 DEPred=-1.09D-09 R= 7.75D-01 Trust test= 7.75D-01 RLast= 2.36D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04845 R2 -0.03268 0.04895 R3 0.02500 -0.01348 0.32411 R4 0.06894 -0.05362 -0.00752 0.16596 A1 -0.00036 0.00017 0.00011 0.00024 0.00300 A2 -0.01203 0.01850 -0.00506 -0.02086 -0.00098 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00823 A3 -0.00000 0.00530 ITU= 0 0 0 1 0 Eigenvalues --- 0.00067 0.00341 0.00530 0.17259 0.32423 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.92562262D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.64417 0.35609 -0.00026 0.00000 Iteration 1 RMS(Cart)= 0.00049977 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00035 -0.00000 0.00000 -0.00000 9.37304 R2 6.98693 -0.00017 0.00028 0.00001 0.00028 6.98722 R3 2.42490 -0.00000 0.00001 -0.00001 -0.00000 2.42490 R4 2.42657 -0.00017 0.00001 -0.00001 -0.00000 2.42657 A1 1.74755 -0.00000 -0.00028 0.00000 -0.00028 1.74728 A2 2.92946 -0.00006 -0.00075 0.00000 -0.00075 2.92871 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-2.000685D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.96 -DE/DX = -0.0004 ! ! R2 R(1,3) 3.6973 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2841 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.1273 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.8455 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00850349 RMS(Int)= 0.00809204 Iteration 2 RMS(Cart)= 0.00003068 RMS(Int)= 0.00809201 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00809201 Iteration 1 RMS(Cart)= 0.00272634 RMS(Int)= 0.00259847 Iteration 2 RMS(Cart)= 0.00087513 RMS(Int)= 0.00286786 Iteration 3 RMS(Cart)= 0.00028107 RMS(Int)= 0.00305323 Iteration 4 RMS(Cart)= 0.00009029 RMS(Int)= 0.00312078 Iteration 5 RMS(Cart)= 0.00002901 RMS(Int)= 0.00314323 Iteration 6 RMS(Cart)= 0.00000932 RMS(Int)= 0.00315052 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00315287 Iteration 8 RMS(Cart)= 0.00000096 RMS(Int)= 0.00315362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.143689 -0.000000 -0.632626 2 17 0 0.145126 -0.000000 4.338992 3 1 0 0.267757 0.000001 3.051388 4 1 0 -1.424161 0.000000 -0.716303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.979999 0.000000 3 H 3.706919 1.293430 0.000000 4 H 1.283204 5.293266 4.130144 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.5250807 1.1429607 1.1387692 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.9294955773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000079 0.000000 0.004256 Rot= 1.000000 0.000000 -0.000386 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671890899 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026292 0.000000000 0.000524084 2 17 0.000483135 0.000000006 -0.005961848 3 1 -0.000510857 -0.000000006 0.005441942 4 1 0.000001431 -0.000000000 -0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005961848 RMS 0.002343931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003914960 RMS 0.001792146 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04845 R2 -0.03268 0.04895 R3 0.02500 -0.01348 0.32411 R4 0.06894 -0.05362 -0.00752 0.16596 A1 -0.00036 0.00017 0.00011 0.00024 0.00300 A2 -0.01203 0.01850 -0.00506 -0.02086 -0.00098 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00823 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00067 0.00341 0.00530 0.17242 0.32423 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.40441671D-05 EMin= 6.68150811D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01634106 RMS(Int)= 0.00023619 Iteration 2 RMS(Cart)= 0.00016731 RMS(Int)= 0.00011943 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011943 Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00003832 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00004227 Iteration 3 RMS(Cart)= 0.00000414 RMS(Int)= 0.00004497 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00004594 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41083 -0.00209 0.00000 0.00000 0.00000 9.41084 R2 7.00506 0.00157 0.00000 0.02667 0.02693 7.03199 R3 2.42490 -0.00000 0.00000 0.00031 0.00031 2.42521 R4 2.44423 -0.00391 0.00000 -0.01716 -0.01690 2.42733 A1 1.74728 0.00001 0.00000 -0.00516 -0.00516 1.74212 A2 2.93542 0.00057 0.00000 -0.02596 -0.02585 2.90956 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.028262 0.001800 NO RMS Displacement 0.016234 0.001200 NO Predicted change in Energy=-4.700086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144591 -0.000000 -0.638809 2 17 0 0.132838 -0.000000 4.333457 3 1 0 0.282712 0.000000 3.057745 4 1 0 -1.425928 0.000000 -0.710942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.980000 0.000000 3 H 3.721169 1.284486 0.000000 4 H 1.283365 5.279746 4.137929 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6768649 1.1430728 1.1388418 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.9718583779 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003990 0.000000 -0.009711 Rot= 0.999999 0.000000 0.001033 -0.000000 Ang= 0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671939525 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000071112 0.000000000 0.000501791 2 17 0.000010794 0.000000001 -0.000769280 3 1 -0.000042026 -0.000000001 0.000261640 4 1 0.000102343 -0.000000000 0.000005849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769280 RMS 0.000278312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426914 RMS 0.000213295 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.86D-05 DEPred=-4.70D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 5.0454D-01 1.2391D-01 Trust test= 1.03D+00 RLast= 4.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04737 R2 -0.03102 0.04673 R3 0.02298 -0.01148 0.32423 R4 0.06640 -0.04986 -0.01185 0.16004 A1 -0.00035 0.00016 0.00012 0.00025 0.00300 A2 -0.01104 0.01730 -0.00434 -0.01865 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00765 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00341 0.00530 0.16463 0.32423 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.78191332D-07 EMin= 6.89178311D-04 Quartic linear search produced a step of 0.04446. Iteration 1 RMS(Cart)= 0.01527686 RMS(Int)= 0.00019355 Iteration 2 RMS(Cart)= 0.00010121 RMS(Int)= 0.00010870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010870 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00003502 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00003865 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00004115 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00004206 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00043 0.00000 0.00000 0.00000 9.41084 R2 7.03199 -0.00008 0.00120 -0.00967 -0.00823 7.02376 R3 2.42521 -0.00010 0.00001 -0.00037 -0.00035 2.42485 R4 2.42733 -0.00034 -0.00075 -0.00047 -0.00099 2.42634 A1 1.74212 -0.00000 -0.00023 0.00820 0.00797 1.75008 A2 2.90956 -0.00001 -0.00115 0.02426 0.02320 2.93276 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.024482 0.001800 NO RMS Displacement 0.015326 0.001200 NO Predicted change in Energy=-3.714834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144920 0.000000 -0.634289 2 17 0 0.145373 0.000000 4.337243 3 1 0 0.269757 -0.000000 3.059318 4 1 0 -1.425177 -0.000000 -0.720821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.980000 0.000000 3 H 3.716812 1.283964 0.000000 4 H 1.283178 5.296285 4.142735 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.6257672 1.1428529 1.1386635 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.9730945632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002253 0.000001 0.006820 Rot= 0.999999 0.000000 -0.001169 -0.000000 Ang= 0.13 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671939792 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000038841 -0.000000000 0.000510138 2 17 -0.000038100 -0.000000000 -0.000457693 3 1 0.000008933 0.000000001 -0.000051448 4 1 -0.000009675 0.000000000 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510138 RMS 0.000199061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330641 RMS 0.000152488 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 65 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.67D-07 DEPred=-3.71D-07 R= 7.19D-01 Trust test= 7.19D-01 RLast= 2.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04963 R2 -0.03415 0.05068 R3 0.02365 -0.01314 0.32259 R4 0.07183 -0.05723 -0.01001 0.17302 A1 -0.00035 0.00015 0.00011 0.00027 0.00300 A2 -0.01273 0.01950 -0.00505 -0.02266 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00884 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00074 0.00342 0.00530 0.18141 0.32262 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.76567806D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69303 0.30697 Iteration 1 RMS(Cart)= 0.00466247 RMS(Int)= 0.00002673 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00002208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002208 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00033 -0.00000 0.00000 0.00000 9.41084 R2 7.02376 -0.00018 0.00253 0.00013 0.00261 7.02637 R3 2.42485 0.00001 0.00011 -0.00007 0.00003 2.42489 R4 2.42634 -0.00013 0.00030 -0.00013 0.00012 2.42646 A1 1.75008 0.00000 -0.00245 0.00009 -0.00235 1.74773 A2 2.93276 -0.00007 -0.00712 0.00001 -0.00713 2.92563 A3 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007541 0.001800 NO RMS Displacement 0.004666 0.001200 NO Predicted change in Energy=-2.042843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144850 0.000000 -0.635661 2 17 0 0.141543 0.000000 4.336097 3 1 0 0.273747 -0.000000 3.058893 4 1 0 -1.425409 -0.000000 -0.717878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.980001 0.000000 3 H 3.718192 1.284028 0.000000 4 H 1.283196 5.291314 4.141392 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.7476822 1.1429182 1.1387165 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.9733773536 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000727 -0.000000 -0.002071 Rot= 1.000000 -0.000000 0.000354 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671939818 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028865 -0.000000000 0.000508653 2 17 -0.000030466 -0.000000000 -0.000496392 3 1 0.000000616 0.000000000 -0.000012205 4 1 0.000000985 0.000000000 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508653 RMS 0.000205557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342338 RMS 0.000156981 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 65 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-08 DEPred=-2.04D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 7.95D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05072 R2 -0.03456 0.05019 R3 0.02391 -0.01365 0.32067 R4 0.07362 -0.05718 -0.00953 0.17493 A1 -0.00034 0.00016 0.00012 0.00026 0.00300 A2 -0.01278 0.01896 -0.00518 -0.02189 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00063 0.00341 0.00530 0.18197 0.32073 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.24702033D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.84805 0.15195 0.00000 Iteration 1 RMS(Cart)= 0.00070121 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.41084 -0.00034 -0.00000 0.00000 -0.00000 9.41084 R2 7.02637 -0.00017 -0.00040 -0.00005 -0.00045 7.02592 R3 2.42489 -0.00000 -0.00001 0.00000 -0.00000 2.42489 R4 2.42646 -0.00015 -0.00002 0.00005 0.00003 2.42649 A1 1.74773 -0.00000 0.00036 0.00001 0.00037 1.74810 A2 2.92563 -0.00006 0.00108 -0.00002 0.00106 2.92669 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-6.419377D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.98 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.7182 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.284 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.1377 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.6262 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851277 RMS(Int)= 0.00808849 Iteration 2 RMS(Cart)= 0.00003099 RMS(Int)= 0.00808846 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00808846 Iteration 1 RMS(Cart)= 0.00272708 RMS(Int)= 0.00259527 Iteration 2 RMS(Cart)= 0.00087466 RMS(Int)= 0.00286422 Iteration 3 RMS(Cart)= 0.00028070 RMS(Int)= 0.00304913 Iteration 4 RMS(Cart)= 0.00009010 RMS(Int)= 0.00311645 Iteration 5 RMS(Cart)= 0.00002892 RMS(Int)= 0.00313881 Iteration 6 RMS(Cart)= 0.00000928 RMS(Int)= 0.00314606 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00314839 Iteration 8 RMS(Cart)= 0.00000096 RMS(Int)= 0.00314914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.146061 0.000000 -0.642582 2 17 0 0.146789 0.000000 4.348834 3 1 0 0.270829 -0.000000 3.061419 4 1 0 -1.426526 -0.000000 -0.726220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 4.999999 0.000000 3 H 3.727388 1.293377 0.000000 4 H 1.283194 5.313332 4.150569 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.4079017 1.1337999 1.1296736 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.7866220976 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.72D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000126 0.000000 0.004826 Rot= 1.000000 0.000000 -0.000476 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671872040 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026192 -0.000000000 0.000511659 2 17 0.000488523 -0.000000001 -0.005940000 3 1 -0.000515810 0.000000001 0.005432503 4 1 0.000001096 0.000000000 -0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940000 RMS 0.002337429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906919 RMS 0.001787692 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05072 R2 -0.03456 0.05019 R3 0.02391 -0.01365 0.32067 R4 0.07362 -0.05718 -0.00953 0.17493 A1 -0.00034 0.00016 0.00012 0.00026 0.00300 A2 -0.01278 0.01896 -0.00518 -0.02189 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00835 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00063 0.00341 0.00530 0.18171 0.32073 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.85138255D-05 EMin= 6.32127316D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00952136 RMS(Int)= 0.00007062 Iteration 2 RMS(Cart)= 0.00006146 RMS(Int)= 0.00003254 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003254 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00001179 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001255 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00208 0.00000 0.00000 0.00000 9.44863 R2 7.04374 0.00157 0.00000 0.02129 0.02137 7.06511 R3 2.42489 -0.00000 0.00000 0.00020 0.00020 2.42508 R4 2.44413 -0.00391 0.00000 -0.01619 -0.01612 2.42801 A1 1.74810 0.00001 0.00000 -0.00103 -0.00103 1.74707 A2 2.93346 0.00058 0.00000 -0.01399 -0.01396 2.91951 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.015705 0.001800 NO RMS Displacement 0.009490 0.001200 NO Predicted change in Energy=-4.427210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.147063 0.000000 -0.646257 2 17 0 0.140849 0.000000 4.345447 3 1 0 0.279140 -0.000001 3.068065 4 1 0 -1.427894 -0.000000 -0.725803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.000000 0.000000 3 H 3.738694 1.284846 0.000000 4 H 1.283299 5.308346 4.160216 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.0401408 1.1338030 1.1296585 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.8262200912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002774 0.000000 -0.005876 Rot= 1.000000 0.000000 0.000446 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671920376 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000038261 -0.000000000 0.000492952 2 17 0.000026862 -0.000000001 -0.000991397 3 1 -0.000056653 0.000000001 0.000494280 4 1 0.000068052 0.000000000 0.000004165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991397 RMS 0.000351215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500368 RMS 0.000267267 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.83D-05 DEPred=-4.43D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0609D-02 Trust test= 1.09D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04746 R2 -0.03135 0.04704 R3 0.02254 -0.01229 0.32072 R4 0.06681 -0.05048 -0.01249 0.16074 A1 -0.00034 0.00016 0.00013 0.00026 0.00300 A2 -0.01143 0.01762 -0.00468 -0.01905 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00779 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00341 0.00530 0.16564 0.32072 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.11679708D-07 EMin= 6.34501550D-04 Quartic linear search produced a step of 0.09702. Iteration 1 RMS(Cart)= 0.00932124 RMS(Int)= 0.00007117 Iteration 2 RMS(Cart)= 0.00003632 RMS(Int)= 0.00004083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004083 Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00001321 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00001457 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00001552 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00049 0.00000 0.00000 -0.00000 9.44863 R2 7.06511 -0.00000 0.00207 -0.00595 -0.00378 7.06132 R3 2.42508 -0.00007 0.00002 -0.00025 -0.00023 2.42486 R4 2.42801 -0.00050 -0.00156 -0.00016 -0.00164 2.42637 A1 1.74707 -0.00000 -0.00010 0.00506 0.00496 1.75203 A2 2.91951 0.00000 -0.00135 0.01524 0.01392 2.93343 A3 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.014662 0.001800 NO RMS Displacement 0.009338 0.001200 NO Predicted change in Energy=-4.326500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.147346 0.000000 -0.643640 2 17 0 0.148474 0.000001 4.347601 3 1 0 0.271381 -0.000001 3.069517 4 1 0 -1.427477 -0.000000 -0.732026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.000000 0.000000 3 H 3.736692 1.283980 0.000000 4 H 1.283179 5.318481 4.163874 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.8449082 1.1336654 1.1295459 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.8295470618 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001263 0.000000 0.003916 Rot= 1.000000 0.000000 -0.000716 -0.000000 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671920737 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000032234 -0.000000001 0.000497723 2 17 -0.000036154 -0.000000001 -0.000476186 3 1 0.000007527 0.000000002 -0.000021149 4 1 -0.000003607 0.000000000 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497723 RMS 0.000199446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332585 RMS 0.000152777 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 66 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.61D-07 DEPred=-4.33D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 1.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04635 R2 -0.03073 0.04689 R3 0.02199 -0.01194 0.32043 R4 0.06647 -0.05118 -0.01286 0.16450 A1 -0.00033 0.00015 0.00013 0.00027 0.00300 A2 -0.01172 0.01813 -0.00474 -0.02062 -0.00099 A3 -0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00828 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00069 0.00341 0.00530 0.16851 0.32044 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17994902D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17197 0.82803 Iteration 1 RMS(Cart)= 0.00755645 RMS(Int)= 0.00003971 Iteration 2 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00033 0.00000 0.00000 0.00000 9.44863 R2 7.06132 -0.00017 0.00313 0.00124 0.00436 7.06568 R3 2.42486 0.00000 0.00019 -0.00018 0.00001 2.42487 R4 2.42637 -0.00014 0.00135 -0.00131 0.00003 2.42640 A1 1.75203 -0.00000 -0.00410 0.00008 -0.00402 1.74800 A2 2.93343 -0.00007 -0.01153 0.00015 -0.01139 2.92204 A3 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.011997 0.001800 NO RMS Displacement 0.007553 0.001200 NO Predicted change in Energy=-3.949339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.147200 0.000000 -0.645937 2 17 0 0.142317 0.000000 4.345675 3 1 0 0.277729 -0.000001 3.068837 4 1 0 -1.427814 -0.000000 -0.727123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.000000 0.000000 3 H 3.738999 1.283998 0.000000 4 H 1.283184 5.310234 4.161513 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.4238119 1.1337724 1.1296333 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.8306307721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001138 -0.000000 -0.003477 Rot= 1.000000 -0.000000 0.000570 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671920784 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000030012 -0.000000000 0.000496589 2 17 -0.000029148 -0.000000001 -0.000486940 3 1 -0.000000368 0.000000001 -0.000009517 4 1 -0.000000496 0.000000000 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496589 RMS 0.000201153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335021 RMS 0.000153561 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 66 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.69D-08 DEPred=-3.95D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04592 R2 -0.03034 0.04654 R3 0.02136 -0.01148 0.31974 R4 0.06628 -0.05097 -0.01347 0.16490 A1 -0.00035 0.00016 0.00013 0.00026 0.00300 A2 -0.01149 0.01788 -0.00447 -0.01989 -0.00099 A3 -0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00805 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00062 0.00341 0.00530 0.16843 0.31975 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.44556420D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.72379 0.25086 0.02535 Iteration 1 RMS(Cart)= 0.00184475 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00034 -0.00000 0.00000 -0.00000 9.44863 R2 7.06568 -0.00016 -0.00111 -0.00000 -0.00112 7.06456 R3 2.42487 0.00000 0.00000 -0.00000 0.00000 2.42487 R4 2.42640 -0.00015 0.00003 -0.00000 0.00002 2.42643 A1 1.74800 -0.00000 0.00099 -0.00001 0.00097 1.74897 A2 2.92204 -0.00006 0.00279 0.00000 0.00279 2.92483 A3 3.14160 -0.00000 0.00000 -0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-2.072457D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.147229 0.000000 -0.645372 2 17 0 0.143821 0.000000 4.346150 3 1 0 0.276171 -0.000001 3.068980 4 1 0 -1.427731 -0.000000 -0.728307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.000000 0.000000 3 H 3.738406 1.284009 0.000000 4 H 1.283185 5.312240 4.162052 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.7699582 1.1337466 1.1296122 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.8302894092 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000289 0.000000 0.000856 Rot= 1.000000 0.000000 -0.000139 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671920786 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029060 -0.000000000 0.000496814 2 17 -0.000029989 -0.000000001 -0.000493459 3 1 0.000000699 0.000000001 -0.000003241 4 1 0.000000230 0.000000000 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496814 RMS 0.000202501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337366 RMS 0.000154654 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 66 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.98D-09 DEPred=-2.07D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 3.16D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04428 R2 -0.02857 0.04460 R3 0.02043 -0.01067 0.31891 R4 0.06351 -0.04789 -0.01423 0.16013 A1 -0.00034 0.00016 0.00013 0.00027 0.00300 A2 -0.01098 0.01743 -0.00421 -0.01899 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00802 A3 -0.00000 0.00530 ITU= 0 0 0 1 0 Eigenvalues --- 0.00064 0.00341 0.00530 0.16162 0.31896 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.16671085D-10. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.60291 0.39709 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073912 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00034 0.00000 0.00000 -0.00000 9.44863 R2 7.06456 -0.00016 0.00044 -0.00002 0.00043 7.06499 R3 2.42487 0.00000 -0.00000 0.00000 0.00000 2.42487 R4 2.42643 -0.00015 -0.00001 0.00002 0.00001 2.42644 A1 1.74897 -0.00000 -0.00039 -0.00001 -0.00039 1.74858 A2 2.92483 -0.00006 -0.00111 -0.00000 -0.00111 2.92372 A3 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-5.490605D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.0 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.7384 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.284 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.2088 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.5806 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00852665 RMS(Int)= 0.00808381 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00808378 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00808378 Iteration 1 RMS(Cart)= 0.00272832 RMS(Int)= 0.00259081 Iteration 2 RMS(Cart)= 0.00087404 RMS(Int)= 0.00285915 Iteration 3 RMS(Cart)= 0.00028018 RMS(Int)= 0.00304341 Iteration 4 RMS(Cart)= 0.00008983 RMS(Int)= 0.00311041 Iteration 5 RMS(Cart)= 0.00002880 RMS(Int)= 0.00313263 Iteration 6 RMS(Cart)= 0.00000924 RMS(Int)= 0.00313983 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00314215 Iteration 8 RMS(Cart)= 0.00000095 RMS(Int)= 0.00314289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.148412 0.000000 -0.652728 2 17 0 0.147932 0.000000 4.358517 3 1 0 0.274421 -0.000001 3.071391 4 1 0 -1.428910 -0.000000 -0.735728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.019999 0.000000 3 H 3.748046 1.293326 0.000000 4 H 1.283186 5.332707 4.170791 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.1717582 1.1247576 1.1206937 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.6450105477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000064 -0.000000 0.004163 Rot= 1.000000 -0.000000 -0.000368 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671853624 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025573 -0.000000000 0.000499522 2 17 0.000498839 -0.000000005 -0.005918751 3 1 -0.000525763 0.000000006 0.005423351 4 1 0.000001352 0.000000000 -0.000004122 ------------------------------------------------------------------- Cartesian Forces: Max 0.005918751 RMS 0.002331305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003900508 RMS 0.001783760 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04428 R2 -0.02857 0.04460 R3 0.02043 -0.01067 0.31891 R4 0.06351 -0.04789 -0.01423 0.16013 A1 -0.00034 0.00016 0.00013 0.00027 0.00300 A2 -0.01098 0.01743 -0.00421 -0.01899 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00802 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00065 0.00341 0.00530 0.16145 0.31895 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00104377D-04 EMin= 6.46544851D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01611744 RMS(Int)= 0.00022825 Iteration 2 RMS(Cart)= 0.00016706 RMS(Int)= 0.00011392 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011392 Iteration 1 RMS(Cart)= 0.00003903 RMS(Int)= 0.00003649 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00004025 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00004281 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004373 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00206 0.00000 0.00000 0.00000 9.48642 R2 7.08278 0.00157 0.00000 0.02788 0.02813 7.11091 R3 2.42487 -0.00000 0.00000 -0.00022 -0.00022 2.42465 R4 2.44403 -0.00390 0.00000 -0.01833 -0.01808 2.42595 A1 1.74858 0.00001 0.00000 -0.00478 -0.00478 1.74380 A2 2.93058 0.00059 0.00000 -0.02547 -0.02537 2.90521 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.002938 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.027772 0.001800 NO RMS Displacement 0.016012 0.001200 NO Predicted change in Energy=-5.007652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.149531 0.000001 -0.658917 2 17 0 0.136021 0.000001 4.352955 3 1 0 0.289118 -0.000002 3.078359 4 1 0 -1.430576 -0.000000 -0.730946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.020000 0.000000 3 H 3.762930 1.283757 0.000000 4 H 1.283068 5.319800 4.179492 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.4998932 1.1248524 1.1207526 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.6918288383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.004280 0.000001 -0.009744 Rot= 1.000000 0.000000 0.000972 -0.000000 Ang= 0.11 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671902017 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000095440 -0.000000001 0.000486623 2 17 -0.000035315 -0.000000002 -0.000353171 3 1 0.000005053 0.000000002 -0.000130042 4 1 -0.000065178 0.000000000 -0.000003410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486623 RMS 0.000180989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287066 RMS 0.000138220 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.84D-05 DEPred=-5.01D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 5.0454D-01 1.2672D-01 Trust test= 9.66D-01 RLast= 4.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04678 R2 -0.03075 0.04647 R3 0.02145 -0.01168 0.31895 R4 0.06651 -0.05022 -0.01203 0.16130 A1 -0.00035 0.00016 0.00012 0.00027 0.00300 A2 -0.01157 0.01790 -0.00459 -0.01936 -0.00099 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00812 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00341 0.00530 0.16619 0.31895 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.71453606D-07 EMin= 6.54447236D-04 Quartic linear search produced a step of -0.02688. Iteration 1 RMS(Cart)= 0.01169126 RMS(Int)= 0.00011174 Iteration 2 RMS(Cart)= 0.00006152 RMS(Int)= 0.00005825 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005825 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00002070 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00002203 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00029 -0.00000 0.00000 -0.00000 9.48642 R2 7.11091 -0.00020 -0.00076 -0.00704 -0.00767 7.10324 R3 2.42465 0.00007 0.00001 0.00017 0.00018 2.42483 R4 2.42595 -0.00006 0.00049 -0.00029 0.00032 2.42627 A1 1.74380 -0.00000 0.00013 0.00591 0.00603 1.74984 A2 2.90521 -0.00007 0.00068 0.01717 0.01791 2.92312 A3 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.018911 0.001800 NO RMS Displacement 0.011723 0.001200 NO Predicted change in Energy=-1.567213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.149604 0.000001 -0.655299 2 17 0 0.145606 0.000001 4.356013 3 1 0 0.279110 -0.000002 3.079047 4 1 0 -1.430080 -0.000000 -0.738309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.020000 0.000000 3 H 3.758874 1.283926 0.000000 4 H 1.283164 5.332438 4.182527 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.6794462 1.1246941 1.1206242 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.6888677695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002032 0.000000 0.005486 Rot= 1.000000 -0.000000 -0.000871 -0.000000 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671902200 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000036194 -0.000000001 0.000485659 2 17 -0.000033034 -0.000000002 -0.000452219 3 1 0.000004263 0.000000002 -0.000032767 4 1 -0.000007423 0.000000000 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485659 RMS 0.000192336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320233 RMS 0.000147100 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 67 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-07 DEPred=-1.57D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04305 R2 -0.02668 0.04206 R3 0.01863 -0.00829 0.31897 R4 0.06093 -0.04401 -0.01515 0.15321 A1 -0.00032 0.00012 0.00012 0.00031 0.00300 A2 -0.01073 0.01707 -0.00332 -0.01780 -0.00101 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 A3 A2 0.00811 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00340 0.00530 0.15270 0.31913 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.41849170D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89102 0.10898 Iteration 1 RMS(Cart)= 0.00131994 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000586 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00032 0.00000 0.00000 0.00000 9.48643 R2 7.10324 -0.00017 0.00084 -0.00013 0.00069 7.10393 R3 2.42483 0.00001 -0.00002 0.00005 0.00003 2.42486 R4 2.42627 -0.00013 -0.00003 0.00016 0.00011 2.42638 A1 1.74984 0.00000 -0.00066 -0.00001 -0.00067 1.74917 A2 2.92312 -0.00007 -0.00195 -0.00006 -0.00201 2.92111 A3 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-2.263494D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.149578 0.000001 -0.655681 2 17 0 0.144521 0.000001 4.355697 3 1 0 0.280237 -0.000001 3.078906 4 1 0 -1.430147 -0.000000 -0.737471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.020000 0.000000 3 H 3.759239 1.283984 0.000000 4 H 1.283178 5.331035 4.182122 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.4228548 1.1247120 1.1206386 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.6886900873 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000203 -0.000000 -0.000573 Rot= 1.000000 -0.000000 0.000100 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671902203 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000027686 -0.000000001 0.000484923 2 17 -0.000028306 -0.000000002 -0.000486864 3 1 -0.000000647 0.000000002 0.000001988 4 1 0.000001267 0.000000000 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486864 RMS 0.000198696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331051 RMS 0.000151705 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 67 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-09 DEPred=-2.26D-09 R= 9.49D-01 Trust test= 9.49D-01 RLast= 2.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04291 R2 -0.02701 0.04285 R3 0.01892 -0.00854 0.32064 R4 0.06403 -0.04817 -0.00951 0.16613 A1 -0.00035 0.00015 0.00009 0.00030 0.00300 A2 -0.01075 0.01731 -0.00343 -0.01970 -0.00099 A3 0.00000 -0.00000 0.00000 0.00001 0.00000 A2 A3 A2 0.00814 A3 -0.00000 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00060 0.00339 0.00530 0.16487 0.32064 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.80526300D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=T Rises=F RFO-DIIS coefs: 0.65409 0.34591 0.00000 Iteration 1 RMS(Cart)= 0.00045456 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48643 -0.00033 -0.00000 0.00000 -0.00000 9.48643 R2 7.10393 -0.00015 -0.00024 -0.00003 -0.00027 7.10367 R3 2.42486 -0.00000 -0.00001 0.00001 -0.00000 2.42485 R4 2.42638 -0.00015 -0.00004 0.00003 -0.00000 2.42637 A1 1.74917 0.00000 0.00023 0.00001 0.00024 1.74941 A2 2.92111 -0.00006 0.00070 -0.00001 0.00068 2.92179 A3 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.587691D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.02 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.7592 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.284 -DE/DX = -0.0002 ! ! A1 A(3,1,4) 100.2198 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.3672 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00853585 RMS(Int)= 0.00808053 Iteration 2 RMS(Cart)= 0.00003168 RMS(Int)= 0.00808050 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00808050 Iteration 1 RMS(Cart)= 0.00272910 RMS(Int)= 0.00258777 Iteration 2 RMS(Cart)= 0.00087359 RMS(Int)= 0.00285568 Iteration 3 RMS(Cart)= 0.00027981 RMS(Int)= 0.00303950 Iteration 4 RMS(Cart)= 0.00008964 RMS(Int)= 0.00310628 Iteration 5 RMS(Cart)= 0.00002872 RMS(Int)= 0.00312841 Iteration 6 RMS(Cart)= 0.00000920 RMS(Int)= 0.00313557 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00313788 Iteration 8 RMS(Cart)= 0.00000094 RMS(Int)= 0.00313861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.150783 0.000001 -0.662668 2 17 0 0.149633 0.000001 4.368370 3 1 0 0.277454 -0.000001 3.081423 4 1 0 -1.431272 -0.000000 -0.745673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.039999 0.000000 3 H 3.768501 1.293279 0.000000 4 H 1.283177 5.352821 4.191230 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.0595148 1.1158135 1.1118124 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.5044318528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000144 -0.000000 0.004717 Rot= 1.000000 -0.000000 -0.000458 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671835606 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025168 -0.000000001 0.000487750 2 17 0.000504078 -0.000000011 -0.005900013 3 1 -0.000530555 0.000000011 0.005416347 4 1 0.000001309 0.000000000 -0.000004083 ------------------------------------------------------------------- Cartesian Forces: Max 0.005900013 RMS 0.002325960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003894313 RMS 0.001780183 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04291 R2 -0.02701 0.04285 R3 0.01892 -0.00854 0.32064 R4 0.06403 -0.04817 -0.00951 0.16613 A1 -0.00035 0.00015 0.00009 0.00030 0.00300 A2 -0.01075 0.01731 -0.00343 -0.01970 -0.00099 A3 0.00000 -0.00000 0.00000 0.00001 0.00000 A2 A3 A2 0.00814 A3 -0.00000 0.00530 ITU= 0 Eigenvalues --- 0.00060 0.00339 0.00530 0.16461 0.32064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.93131513D-05 EMin= 6.01434330D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02665643 RMS(Int)= 0.00063534 Iteration 2 RMS(Cart)= 0.00040987 RMS(Int)= 0.00032907 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00032907 Iteration 1 RMS(Cart)= 0.00011285 RMS(Int)= 0.00010404 Iteration 2 RMS(Cart)= 0.00003558 RMS(Int)= 0.00011472 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00012193 Iteration 4 RMS(Cart)= 0.00000354 RMS(Int)= 0.00012450 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00012534 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00012561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00205 0.00000 0.00000 0.00000 9.52422 R2 7.12144 0.00157 0.00000 0.03444 0.03515 7.15658 R3 2.42485 -0.00000 0.00000 -0.00008 -0.00008 2.42478 R4 2.44394 -0.00389 0.00000 -0.01818 -0.01747 2.42647 A1 1.74941 0.00001 0.00000 -0.01037 -0.01037 1.73904 A2 2.92871 0.00059 0.00000 -0.04257 -0.04224 2.88647 A3 3.14160 -0.00000 0.00000 0.00004 0.00004 3.14163 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.001632 0.000300 NO Maximum Displacement 0.045681 0.001800 NO RMS Displacement 0.026380 0.001200 NO Predicted change in Energy=-4.972170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.151816 0.000005 -0.672184 2 17 0 0.128681 0.000009 4.360004 3 1 0 0.301628 -0.000012 3.087672 4 1 0 -1.433460 -0.000002 -0.734040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.040000 0.000000 3 H 3.787101 1.284032 0.000000 4 H 1.283136 5.328186 4.197144 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2170133 1.1160521 1.1119861 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.5506158086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006204 0.000009 -0.014777 Rot= 0.999998 0.000000 0.001788 -0.000001 Ang= 0.20 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671883445 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000050972 -0.000000007 0.000470520 2 17 -0.000002475 -0.000000015 -0.000526546 3 1 -0.000028708 0.000000019 0.000056189 4 1 -0.000019789 0.000000003 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526546 RMS 0.000205268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335425 RMS 0.000155298 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.78D-05 DEPred=-4.97D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-02 DXNew= 5.0454D-01 1.7577D-01 Trust test= 9.62D-01 RLast= 5.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04594 R2 -0.02971 0.04522 R3 0.01903 -0.00864 0.32064 R4 0.06571 -0.04912 -0.00932 0.15837 A1 -0.00036 0.00016 0.00009 0.00030 0.00300 A2 -0.01120 0.01764 -0.00346 -0.01880 -0.00099 A3 0.00000 -0.00000 0.00000 0.00001 0.00000 A2 A3 A2 0.00806 A3 -0.00000 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00340 0.00530 0.16347 0.32064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44940777D-06 EMin= 6.35538444D-04 Quartic linear search produced a step of -0.00400. Iteration 1 RMS(Cart)= 0.02672281 RMS(Int)= 0.00059136 Iteration 2 RMS(Cart)= 0.00031754 RMS(Int)= 0.00032031 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00032031 Iteration 1 RMS(Cart)= 0.00010816 RMS(Int)= 0.00010273 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00011337 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00012067 Iteration 4 RMS(Cart)= 0.00000356 RMS(Int)= 0.00012332 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012420 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00034 -0.00000 0.00000 -0.00000 9.52422 R2 7.15658 -0.00014 -0.00014 -0.01750 -0.01694 7.13965 R3 2.42478 0.00002 0.00000 -0.00001 -0.00001 2.42476 R4 2.42647 -0.00019 0.00007 -0.00124 -0.00047 2.42600 A1 1.73904 -0.00000 0.00004 0.01375 0.01379 1.75283 A2 2.88647 -0.00002 0.00017 0.04059 0.04104 2.92751 A3 3.14163 -0.00000 -0.00000 0.00000 0.00000 3.14164 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.043410 0.001800 NO RMS Displacement 0.026884 0.001200 NO Predicted change in Energy=-6.777595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.152073 0.000005 -0.664010 2 17 0 0.150705 0.000008 4.366886 3 1 0 0.278656 -0.000011 3.089495 4 1 0 -1.432256 -0.000002 -0.750920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.040000 0.000000 3 H 3.778139 1.283783 0.000000 4 H 1.283129 5.357024 4.204284 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.3626472 1.1156932 1.1116969 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.5483410361 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004615 0.000000 0.012353 Rot= 0.999998 -0.000000 -0.002001 0.000000 Ang= -0.23 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671884005 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000050632 -0.000000007 0.000475753 2 17 -0.000042577 -0.000000012 -0.000374949 3 1 0.000014791 0.000000017 -0.000098956 4 1 -0.000022846 0.000000003 -0.000001847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475753 RMS 0.000178382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292207 RMS 0.000137302 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 68 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.60D-07 DEPred=-6.78D-07 R= 8.26D-01 Trust test= 8.26D-01 RLast= 4.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04804 R2 -0.03208 0.04781 R3 0.01928 -0.00886 0.32062 R4 0.07072 -0.05494 -0.00861 0.16997 A1 -0.00031 0.00009 0.00010 0.00040 0.00300 A2 -0.01337 0.02020 -0.00379 -0.02358 -0.00101 A3 0.00000 -0.00000 0.00000 0.00001 0.00000 A2 A3 A2 0.00975 A3 -0.00000 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00066 0.00340 0.00530 0.17741 0.32063 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02932248D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77590 0.22410 Iteration 1 RMS(Cart)= 0.00610445 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00005618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005618 Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00001783 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00001967 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002093 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00029 0.00000 0.00000 0.00000 9.52422 R2 7.13965 -0.00018 0.00380 -0.00018 0.00349 7.14314 R3 2.42476 0.00002 0.00000 0.00007 0.00007 2.42484 R4 2.42600 -0.00008 0.00011 0.00020 0.00018 2.42618 A1 1.75283 0.00000 -0.00309 -0.00007 -0.00316 1.74967 A2 2.92751 -0.00008 -0.00920 -0.00004 -0.00929 2.91822 A3 3.14164 -0.00000 -0.00000 -0.00000 -0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009828 0.001800 NO RMS Displacement 0.006116 0.001200 NO Predicted change in Energy=-3.905617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.151960 0.000005 -0.665833 2 17 0 0.145691 0.000008 4.365370 3 1 0 0.283857 -0.000011 3.088946 4 1 0 -1.432556 -0.000002 -0.747031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.040000 0.000000 3 H 3.779988 1.283880 0.000000 4 H 1.283168 5.350468 4.202475 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.1805714 1.1157762 1.1117640 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.5485487950 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000960 -0.000001 -0.002747 Rot= 1.000000 -0.000000 0.000460 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671884056 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028491 -0.000000007 0.000473348 2 17 -0.000032222 -0.000000012 -0.000432739 3 1 0.000003681 0.000000016 -0.000040523 4 1 0.000000051 0.000000003 -0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473348 RMS 0.000185927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309803 RMS 0.000142374 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 68 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.06D-08 DEPred=-3.91D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04278 R2 -0.02554 0.03974 R3 0.01627 -0.00470 0.32119 R4 0.06149 -0.04325 -0.01300 0.15430 A1 -0.00029 0.00008 0.00015 0.00046 0.00300 A2 -0.01007 0.01599 -0.00205 -0.01789 -0.00102 A3 0.00001 -0.00001 0.00001 0.00002 0.00000 A2 A3 A2 0.00755 A3 -0.00001 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.00339 0.00530 0.15146 0.32141 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.58545280D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.84425 0.15575 0.00000 Iteration 1 RMS(Cart)= 0.00090735 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52422 -0.00031 -0.00000 0.00000 0.00000 9.52422 R2 7.14314 -0.00016 -0.00054 -0.00016 -0.00071 7.14243 R3 2.42484 0.00000 -0.00001 0.00002 0.00001 2.42484 R4 2.42618 -0.00012 -0.00003 0.00018 0.00015 2.42633 A1 1.74967 -0.00000 0.00049 -0.00004 0.00045 1.75012 A2 2.91822 -0.00007 0.00145 -0.00004 0.00140 2.91962 A3 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001487 0.001800 YES RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-3.279256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.04 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.78 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2839 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.2487 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 167.2014 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00854622 RMS(Int)= 0.00807683 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00807680 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00807680 Iteration 1 RMS(Cart)= 0.00272967 RMS(Int)= 0.00258404 Iteration 2 RMS(Cart)= 0.00087299 RMS(Int)= 0.00285146 Iteration 3 RMS(Cart)= 0.00027937 RMS(Int)= 0.00303475 Iteration 4 RMS(Cart)= 0.00008942 RMS(Int)= 0.00310128 Iteration 5 RMS(Cart)= 0.00002862 RMS(Int)= 0.00312330 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00313043 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00313272 Iteration 8 RMS(Cart)= 0.00000094 RMS(Int)= 0.00313345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.153156 0.000004 -0.672663 2 17 0 0.151205 0.000007 4.378174 3 1 0 0.280633 -0.000009 3.091427 4 1 0 -1.433651 -0.000002 -0.755486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.059999 0.000000 3 H 3.789003 1.293240 0.000000 4 H 1.283170 5.372731 4.211593 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.9116868 1.1069782 1.1030383 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.3649865207 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.73D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000266 -0.000001 0.004955 Rot= 1.000000 -0.000000 -0.000491 0.000000 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671817954 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023343 -0.000000006 0.000476093 2 17 0.000510929 -0.000000081 -0.005884950 3 1 -0.000536945 0.000000085 0.005412834 4 1 0.000002673 0.000000003 -0.000003976 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884950 RMS 0.002322140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890957 RMS 0.001777840 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04278 R2 -0.02554 0.03974 R3 0.01627 -0.00470 0.32119 R4 0.06149 -0.04325 -0.01300 0.15430 A1 -0.00029 0.00008 0.00015 0.00046 0.00300 A2 -0.01007 0.01599 -0.00205 -0.01789 -0.00102 A3 0.00001 -0.00001 0.00001 0.00002 0.00000 A2 A3 A2 0.00755 A3 -0.00001 0.00530 ITU= 0 Eigenvalues --- 0.00057 0.00339 0.00530 0.15119 0.32141 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07530144D-04 EMin= 5.68530818D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02312885 RMS(Int)= 0.00048714 Iteration 2 RMS(Cart)= 0.00032853 RMS(Int)= 0.00025164 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025164 Iteration 1 RMS(Cart)= 0.00008627 RMS(Int)= 0.00007971 Iteration 2 RMS(Cart)= 0.00002723 RMS(Int)= 0.00008790 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00009343 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00009541 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00009606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.56201 -0.00204 0.00000 0.00000 0.00000 9.56201 R2 7.16018 0.00157 0.00000 0.03412 0.03466 7.19484 R3 2.42484 -0.00000 0.00000 -0.00054 -0.00054 2.42430 R4 2.44387 -0.00389 0.00000 -0.01970 -0.01916 2.42471 A1 1.75013 0.00001 0.00000 -0.00712 -0.00712 1.74301 A2 2.92661 0.00060 0.00000 -0.03745 -0.03720 2.88940 A3 3.14163 -0.00000 0.00000 0.00009 0.00009 3.14172 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.040620 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-5.385516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.154641 0.000015 -0.680894 2 17 0 0.133340 0.000026 4.370904 3 1 0 0.302129 -0.000035 3.098955 4 1 0 -1.435795 -0.000006 -0.747513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.059999 0.000000 3 H 3.807347 1.283100 0.000000 4 H 1.282885 5.353539 4.220864 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9087249 1.1071382 1.1031457 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.4158101258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006204 0.000021 -0.012822 Rot= 0.999999 0.000001 0.001465 -0.000003 Ang= 0.17 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671865518 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000196069 -0.000000019 0.000464669 2 17 -0.000076333 -0.000000018 0.000021712 3 1 0.000045403 0.000000030 -0.000480125 4 1 -0.000165140 0.000000007 -0.000006256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480125 RMS 0.000208277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298917 RMS 0.000164251 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.76D-05 DEPred=-5.39D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6442D-01 Trust test= 8.83D-01 RLast= 5.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04580 R2 -0.02963 0.04484 R3 0.01877 -0.00719 0.32143 R4 0.06628 -0.05044 -0.00759 0.16074 A1 -0.00036 0.00016 0.00013 0.00031 0.00300 A2 -0.01137 0.01769 -0.00299 -0.02008 -0.00099 A3 0.00001 -0.00001 0.00001 0.00002 0.00000 A2 A3 A2 0.00810 A3 -0.00001 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00340 0.00530 0.16627 0.32143 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75225635D-07 EMin= 5.98364081D-04 Quartic linear search produced a step of -0.08953. Iteration 1 RMS(Cart)= 0.01938507 RMS(Int)= 0.00031207 Iteration 2 RMS(Cart)= 0.00017781 RMS(Int)= 0.00015540 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015540 Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00004990 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00005506 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00005859 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00005987 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.56201 -0.00016 -0.00000 0.00000 0.00000 9.56201 R2 7.19484 -0.00030 -0.00310 -0.01172 -0.01449 7.18036 R3 2.42430 0.00017 0.00005 0.00044 0.00049 2.42479 R4 2.42471 0.00019 0.00172 -0.00065 0.00140 2.42611 A1 1.74301 -0.00001 0.00064 0.00844 0.00908 1.75209 A2 2.88940 -0.00010 0.00333 0.02710 0.03057 2.91997 A3 3.14172 -0.00000 -0.00001 -0.00000 -0.00001 3.14171 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.032546 0.001800 NO RMS Displacement 0.019485 0.001200 NO Predicted change in Energy=-5.900145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.154445 0.000014 -0.674937 2 17 0 0.149414 0.000023 4.375931 3 1 0 0.284906 -0.000031 3.099259 4 1 0 -1.434844 -0.000006 -0.758801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.060000 0.000000 3 H 3.799682 1.283842 0.000000 4 H 1.283142 5.373578 4.223998 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.5543942 1.1069009 1.1029570 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.4087570931 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003954 -0.000003 0.009016 Rot= 0.999999 -0.000000 -0.001421 0.000000 Ang= -0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671866338 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000038185 -0.000000019 0.000462631 2 17 -0.000034187 -0.000000035 -0.000417718 3 1 0.000006255 0.000000046 -0.000044460 4 1 -0.000010252 0.000000008 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462631 RMS 0.000181030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301411 RMS 0.000138755 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 69 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-07 DEPred=-5.90D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04144 R2 -0.02477 0.03950 R3 0.01794 -0.00578 0.32457 R4 0.06151 -0.04467 -0.00473 0.15889 A1 -0.00032 0.00009 0.00006 0.00027 0.00300 A2 -0.01013 0.01633 -0.00265 -0.01853 -0.00101 A3 0.00001 -0.00001 0.00001 0.00003 0.00000 A2 A3 A2 0.00775 A3 -0.00001 0.00530 ITU= 0 1 0 Eigenvalues --- 0.00048 0.00337 0.00530 0.15569 0.32458 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.62050733D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82269 0.17731 Iteration 1 RMS(Cart)= 0.00374675 RMS(Int)= 0.00002755 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002590 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000808 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.56201 -0.00030 -0.00000 0.00000 0.00000 9.56202 R2 7.18036 -0.00016 0.00257 -0.00041 0.00210 7.18246 R3 2.42479 0.00001 -0.00009 0.00012 0.00003 2.42482 R4 2.42611 -0.00011 -0.00025 0.00043 0.00013 2.42624 A1 1.75209 -0.00000 -0.00161 -0.00059 -0.00220 1.74989 A2 2.91997 -0.00007 -0.00542 -0.00004 -0.00548 2.91449 A3 3.14171 -0.00000 0.00000 -0.00001 -0.00001 3.14170 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005741 0.001800 NO RMS Displacement 0.003752 0.001200 NO Predicted change in Energy=-8.047005D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.154325 0.000013 -0.676120 2 17 0 0.146393 0.000021 4.374937 3 1 0 0.287944 -0.000028 3.098855 4 1 0 -1.434980 -0.000005 -0.756220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.060001 0.000000 3 H 3.800795 1.283908 0.000000 4 H 1.283157 5.369312 4.222567 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.8282070 1.1069543 1.1030007 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.4089821318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000513 -0.000002 -0.001792 Rot= 1.000000 -0.000000 0.000281 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671866344 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029218 -0.000000018 0.000461912 2 17 -0.000027174 -0.000000034 -0.000457713 3 1 -0.000001003 0.000000044 -0.000004132 4 1 -0.000001041 0.000000008 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461912 RMS 0.000188077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313619 RMS 0.000143629 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 69 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.97D-09 DEPred=-8.05D-09 R= 7.42D-01 Trust test= 7.42D-01 RLast= 6.27D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04006 R2 -0.02358 0.03847 R3 0.01450 -0.00192 0.32463 R4 0.05943 -0.04317 -0.00715 0.15461 A1 -0.00007 -0.00017 0.00027 0.00058 0.00298 A2 -0.00979 0.01610 -0.00096 -0.01843 -0.00113 A3 0.00004 -0.00004 0.00005 0.00008 -0.00000 A2 A3 A2 0.00788 A3 -0.00002 0.00530 ITU= 0 0 1 0 Eigenvalues --- 0.00058 0.00337 0.00530 0.15161 0.32472 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.77884231D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.70439 0.34998 -0.05436 Iteration 1 RMS(Cart)= 0.00216336 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.56202 -0.00031 -0.00000 0.00000 -0.00000 9.56201 R2 7.18246 -0.00015 -0.00141 0.00002 -0.00138 7.18108 R3 2.42482 0.00000 0.00002 -0.00001 0.00000 2.42482 R4 2.42624 -0.00014 0.00004 -0.00003 0.00002 2.42626 A1 1.74989 -0.00000 0.00114 -0.00004 0.00111 1.75100 A2 2.91449 -0.00006 0.00328 0.00002 0.00331 2.91780 A3 3.14170 -0.00000 0.00000 -0.00001 -0.00000 3.14169 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-3.127557D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.06 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.8008 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2839 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.2612 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.9881 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00855492 RMS(Int)= 0.00807357 Iteration 2 RMS(Cart)= 0.00003227 RMS(Int)= 0.00807354 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00807354 Iteration 1 RMS(Cart)= 0.00273085 RMS(Int)= 0.00258155 Iteration 2 RMS(Cart)= 0.00087269 RMS(Int)= 0.00284860 Iteration 3 RMS(Cart)= 0.00027906 RMS(Int)= 0.00303150 Iteration 4 RMS(Cart)= 0.00008925 RMS(Int)= 0.00309782 Iteration 5 RMS(Cart)= 0.00002855 RMS(Int)= 0.00311977 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00312686 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00312914 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00312986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.155540 0.000012 -0.682577 2 17 0 0.152968 0.000020 4.388046 3 1 0 0.283622 -0.000027 3.101471 4 1 0 -1.436018 -0.000005 -0.765488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.079999 0.000000 3 H 3.809446 1.293192 0.000000 4 H 1.283159 5.392938 4.232084 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.8114464 1.0982436 1.0943642 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2266912223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000499 -0.000001 0.005511 Rot= 1.000000 -0.000000 -0.000585 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671800828 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024349 -0.000000017 0.000464710 2 17 0.000515432 -0.000000226 -0.005864565 3 1 -0.000540955 0.000000236 0.005403859 4 1 0.000001174 0.000000007 -0.000004003 ------------------------------------------------------------------- Cartesian Forces: Max 0.005864565 RMS 0.002316061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003883391 RMS 0.001773676 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04006 R2 -0.02358 0.03847 R3 0.01450 -0.00192 0.32463 R4 0.05943 -0.04317 -0.00715 0.15461 A1 -0.00007 -0.00017 0.00027 0.00058 0.00298 A2 -0.00979 0.01610 -0.00096 -0.01843 -0.00113 A3 0.00004 -0.00004 0.00005 0.00008 -0.00000 A2 A3 A2 0.00788 A3 -0.00002 0.00530 ITU= 0 Eigenvalues --- 0.00059 0.00338 0.00530 0.15125 0.32471 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08976919D-04 EMin= 5.85865415D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03220891 RMS(Int)= 0.00095989 Iteration 2 RMS(Cart)= 0.00060740 RMS(Int)= 0.00050668 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00050668 Iteration 1 RMS(Cart)= 0.00017434 RMS(Int)= 0.00015903 Iteration 2 RMS(Cart)= 0.00005462 RMS(Int)= 0.00017531 Iteration 3 RMS(Cart)= 0.00001711 RMS(Int)= 0.00018622 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00019008 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00019134 Iteration 6 RMS(Cart)= 0.00000053 RMS(Int)= 0.00019173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00203 0.00000 0.00000 0.00000 9.59981 R2 7.19881 0.00157 0.00000 0.04055 0.04164 7.24045 R3 2.42482 -0.00000 0.00000 -0.00035 -0.00035 2.42447 R4 2.44378 -0.00388 0.00000 -0.01996 -0.01889 2.42489 A1 1.75100 0.00001 0.00000 -0.01022 -0.01022 1.74077 A2 2.92485 0.00061 0.00000 -0.05274 -0.05221 2.87264 A3 3.14169 -0.00000 0.00000 0.00037 0.00036 3.14206 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.056924 0.001800 NO RMS Displacement 0.031791 0.001200 NO Predicted change in Energy=-5.466589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.157290 0.000057 -0.693264 2 17 0 0.127441 0.000100 4.378750 3 1 0 0.313745 -0.000135 3.109153 4 1 0 -1.438864 -0.000022 -0.753188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.080000 0.000000 3 H 3.831481 1.283194 0.000000 4 H 1.282974 5.365641 4.241381 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9380488 1.0984932 1.0945374 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2765332308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.008369 0.000090 -0.016485 Rot= 0.999998 0.000002 0.002120 -0.000012 Ang= 0.24 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671847824 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000138742 -0.000000077 0.000445517 2 17 -0.000063198 -0.000000075 -0.000044365 3 1 0.000030724 0.000000121 -0.000401024 4 1 -0.000106267 0.000000032 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445517 RMS 0.000181832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270650 RMS 0.000142045 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.70D-05 DEPred=-5.47D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 5.0454D-01 2.1046D-01 Trust test= 8.60D-01 RLast= 7.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04516 R2 -0.02869 0.04359 R3 0.01603 -0.00343 0.32473 R4 0.06598 -0.04979 -0.00386 0.15819 A1 -0.00024 0.00000 0.00025 0.00025 0.00298 A2 -0.01130 0.01762 -0.00153 -0.01996 -0.00107 A3 0.00004 -0.00004 0.00005 0.00007 -0.00000 A2 A3 A2 0.00830 A3 -0.00002 0.00530 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00339 0.00530 0.16434 0.32473 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86792901D-06 EMin= 6.37128648D-04 Quartic linear search produced a step of -0.08827. Iteration 1 RMS(Cart)= 0.03141860 RMS(Int)= 0.00083254 Iteration 2 RMS(Cart)= 0.00046158 RMS(Int)= 0.00042877 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00042877 Iteration 1 RMS(Cart)= 0.00014506 RMS(Int)= 0.00013726 Iteration 2 RMS(Cart)= 0.00004638 RMS(Int)= 0.00015146 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00016118 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00016470 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00016587 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00016625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00018 -0.00000 0.00000 0.00000 9.59981 R2 7.24045 -0.00027 -0.00368 -0.02036 -0.02310 7.21735 R3 2.42447 0.00011 0.00003 0.00026 0.00030 2.42477 R4 2.42489 0.00014 0.00167 -0.00154 0.00106 2.42595 A1 1.74077 -0.00001 0.00090 0.01351 0.01441 1.75518 A2 2.87264 -0.00008 0.00461 0.04490 0.04989 2.92253 A3 3.14206 -0.00000 -0.00003 0.00002 -0.00002 3.14204 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.053266 0.001800 NO RMS Displacement 0.031667 0.001200 NO Predicted change in Energy=-6.627693D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.157021 0.000055 -0.683768 2 17 0 0.153661 0.000089 4.386722 3 1 0 0.285558 -0.000119 3.109761 4 1 0 -1.437165 -0.000024 -0.771263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.080000 0.000000 3 H 3.819259 1.283755 0.000000 4 H 1.283130 5.397734 4.246189 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 310.0625702 1.0981168 1.0942414 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2700207683 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.006452 -0.000007 0.014310 Rot= 0.999997 -0.000001 -0.002314 0.000001 Ang= -0.27 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671849015 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000039575 -0.000000073 0.000451027 2 17 -0.000039345 -0.000000128 -0.000372966 3 1 0.000011880 0.000000169 -0.000078173 4 1 -0.000012109 0.000000031 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451027 RMS 0.000171280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283597 RMS 0.000132048 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.19D-06 DEPred=-6.63D-07 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 5.0454D-01 1.7052D-01 Trust test= 1.80D+00 RLast= 5.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04069 R2 -0.02344 0.03752 R3 0.01493 -0.00167 0.32569 R4 0.05809 -0.04045 -0.00510 0.14423 A1 -0.00008 -0.00022 0.00020 0.00047 0.00298 A2 -0.00999 0.01625 -0.00078 -0.01739 -0.00114 A3 0.00005 -0.00005 0.00005 0.00009 -0.00000 A2 A3 A2 0.00806 A3 -0.00002 0.00530 ITU= 1 1 0 Eigenvalues --- 0.00051 0.00336 0.00530 0.14253 0.32573 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.24989578D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74571 0.25429 Iteration 1 RMS(Cart)= 0.00874121 RMS(Int)= 0.00010435 Iteration 2 RMS(Cart)= 0.00003195 RMS(Int)= 0.00009119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009119 Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00002887 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00003388 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00028 -0.00000 0.00000 0.00000 9.59981 R2 7.21735 -0.00017 0.00587 -0.00069 0.00499 7.22234 R3 2.42477 0.00001 -0.00008 0.00012 0.00004 2.42481 R4 2.42595 -0.00009 -0.00027 0.00063 0.00016 2.42611 A1 1.75518 -0.00000 -0.00366 -0.00171 -0.00537 1.74981 A2 2.92253 -0.00007 -0.01269 0.00017 -0.01260 2.90993 A3 3.14204 -0.00000 0.00000 -0.00005 -0.00004 3.14199 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013231 0.001800 NO RMS Displacement 0.008762 0.001200 NO Predicted change in Energy=-4.084134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.156697 0.000050 -0.686602 2 17 0 0.146659 0.000082 4.384333 3 1 0 0.292518 -0.000110 3.108804 4 1 0 -1.437448 -0.000021 -0.765084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.080001 0.000000 3 H 3.821898 1.283841 0.000000 4 H 1.283153 5.387568 4.242616 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.3621094 1.0982431 1.0943455 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2710411446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001140 -0.000010 -0.004301 Rot= 1.000000 -0.000000 0.000652 0.000001 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671849053 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026341 -0.000000068 0.000450189 2 17 -0.000028076 -0.000000125 -0.000425166 3 1 0.000000246 0.000000163 -0.000025199 4 1 0.000001489 0.000000030 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450189 RMS 0.000179247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299156 RMS 0.000137109 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.78D-08 DEPred=-4.08D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03826 R2 -0.02070 0.03417 R3 0.01416 0.00022 0.32715 R4 0.05382 -0.03610 -0.00442 0.13619 A1 0.00009 -0.00055 0.00015 0.00048 0.00297 A2 -0.00871 0.01458 0.00001 -0.01570 -0.00130 A3 0.00008 -0.00010 0.00009 0.00015 -0.00001 A2 A3 A2 0.00735 A3 -0.00005 0.00530 ITU= 0 1 1 0 Eigenvalues --- 0.00056 0.00336 0.00530 0.13203 0.32720 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.99500612D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83431 0.25733 -0.09165 Iteration 1 RMS(Cart)= 0.00434871 RMS(Int)= 0.00002844 Iteration 2 RMS(Cart)= 0.00000853 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002515 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00030 -0.00000 0.00000 -0.00000 9.59981 R2 7.22234 -0.00015 -0.00294 -0.00001 -0.00290 7.21944 R3 2.42481 -0.00000 0.00002 -0.00002 -0.00000 2.42481 R4 2.42611 -0.00012 0.00007 0.00002 0.00014 2.42625 A1 1.74981 -0.00000 0.00221 0.00001 0.00222 1.75203 A2 2.90993 -0.00006 0.00666 -0.00001 0.00667 2.91660 A3 3.14199 -0.00000 0.00001 -0.00003 -0.00002 3.14197 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007079 0.001800 NO RMS Displacement 0.004357 0.001200 NO Predicted change in Energy=-1.010323D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.156739 0.000047 -0.685262 2 17 0 0.150233 0.000076 4.385454 3 1 0 0.288772 -0.000102 3.109035 4 1 0 -1.437235 -0.000021 -0.767776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.079999 0.000000 3 H 3.820362 1.283915 0.000000 4 H 1.283152 5.392201 4.243673 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.2048719 1.0981878 1.0943012 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2701338087 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000761 -0.000006 0.002023 Rot= 1.000000 -0.000000 -0.000322 0.000001 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671849061 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026872 -0.000000063 0.000451110 2 17 -0.000026707 -0.000000122 -0.000469080 3 1 -0.000000604 0.000000158 0.000018075 4 1 0.000000438 0.000000028 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469080 RMS 0.000188259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313736 RMS 0.000143782 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.48D-09 DEPred=-1.01D-08 R= 7.40D-01 Trust test= 7.40D-01 RLast= 7.61D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04380 R2 -0.02681 0.04057 R3 0.01495 0.00026 0.32837 R4 0.06506 -0.04908 -0.00077 0.15783 A1 0.00004 -0.00058 0.00012 0.00017 0.00295 A2 -0.01083 0.01677 0.00009 -0.02026 -0.00130 A3 0.00025 -0.00026 0.00016 0.00050 -0.00003 A2 A3 A2 0.00811 A3 -0.00010 0.00530 ITU= 0 0 1 1 0 Eigenvalues --- 0.00060 0.00335 0.00530 0.16056 0.32837 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.03282091D-09. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.49387 0.50613 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00222315 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00031 0.00000 0.00000 0.00000 9.59981 R2 7.21944 -0.00014 0.00147 -0.00002 0.00145 7.22089 R3 2.42481 -0.00000 0.00000 -0.00000 -0.00000 2.42480 R4 2.42625 -0.00015 -0.00007 0.00001 -0.00006 2.42619 A1 1.75203 0.00000 -0.00112 -0.00005 -0.00117 1.75085 A2 2.91660 -0.00006 -0.00338 0.00001 -0.00337 2.91323 A3 3.14197 -0.00000 0.00001 -0.00003 -0.00002 3.14195 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003565 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-2.606696D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.156707 0.000045 -0.685953 2 17 0 0.148417 0.000073 4.384875 3 1 0 0.290658 -0.000098 3.108897 4 1 0 -1.437336 -0.000020 -0.766367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.080001 0.000000 3 H 3.821128 1.283883 0.000000 4 H 1.283151 5.389797 4.243069 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.7757360 1.0982165 1.0943243 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.2705971860 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000372 -0.000004 -0.001045 Rot= 1.000000 -0.000000 0.000165 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671849063 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000027363 -0.000000061 0.000450767 2 17 -0.000027048 -0.000000115 -0.000449785 3 1 -0.000000497 0.000000149 -0.000000914 4 1 0.000000181 0.000000027 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450767 RMS 0.000184160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307292 RMS 0.000140706 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 70 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.55D-09 DEPred=-2.61D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 3.85D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04242 R2 -0.02501 0.03817 R3 0.01408 0.00216 0.32978 R4 0.06265 -0.04612 -0.00049 0.15297 A1 0.00007 -0.00069 0.00003 0.00002 0.00294 A2 -0.00998 0.01564 0.00093 -0.01873 -0.00134 A3 0.00015 -0.00016 0.00018 0.00031 -0.00005 A2 A3 A2 0.00758 A3 -0.00008 0.00528 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00060 0.00334 0.00528 0.15338 0.32980 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.53699984D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.66788 0.33212 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074499 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00031 -0.00000 0.00000 -0.00000 9.59981 R2 7.22089 -0.00014 -0.00048 0.00002 -0.00046 7.22042 R3 2.42480 -0.00000 0.00000 -0.00000 -0.00000 2.42480 R4 2.42619 -0.00014 0.00002 -0.00002 0.00000 2.42619 A1 1.75085 -0.00000 0.00039 0.00001 0.00040 1.75125 A2 2.91323 -0.00006 0.00112 0.00000 0.00112 2.91435 A3 3.14195 -0.00000 0.00001 -0.00002 -0.00002 3.14193 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-6.740122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.08 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.8211 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2832 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2839 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.3164 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.9157 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00857114 RMS(Int)= 0.00806793 Iteration 2 RMS(Cart)= 0.00003269 RMS(Int)= 0.00806790 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00806790 Iteration 1 RMS(Cart)= 0.00273182 RMS(Int)= 0.00257587 Iteration 2 RMS(Cart)= 0.00087178 RMS(Int)= 0.00284215 Iteration 3 RMS(Cart)= 0.00027839 RMS(Int)= 0.00302425 Iteration 4 RMS(Cart)= 0.00008892 RMS(Int)= 0.00309019 Iteration 5 RMS(Cart)= 0.00002840 RMS(Int)= 0.00311197 Iteration 6 RMS(Cart)= 0.00000907 RMS(Int)= 0.00311900 Iteration 7 RMS(Cart)= 0.00000290 RMS(Int)= 0.00312126 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00312198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.157908 0.000042 -0.692831 2 17 0 0.153867 0.000068 4.397629 3 1 0 0.287513 -0.000092 3.111424 4 1 0 -1.438440 -0.000019 -0.774770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.099999 0.000000 3 H 3.830243 1.293130 0.000000 4 H 1.283151 5.411946 4.252225 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.5021437 1.0896264 1.0858037 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.0897392749 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000283 -0.000005 0.004871 Rot= 1.000000 -0.000000 -0.000480 0.000001 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671784287 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023943 -0.000000057 0.000453226 2 17 0.000527289 -0.000000777 -0.005835410 3 1 -0.000552373 0.000000808 0.005386148 4 1 0.000001141 0.000000025 -0.000003964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005835410 RMS 0.002306725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003872094 RMS 0.001767417 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04242 R2 -0.02501 0.03817 R3 0.01408 0.00216 0.32978 R4 0.06265 -0.04612 -0.00049 0.15297 A1 0.00007 -0.00069 0.00003 0.00002 0.00294 A2 -0.00998 0.01564 0.00093 -0.01873 -0.00134 A3 0.00015 -0.00016 0.00018 0.00031 -0.00005 A2 A3 A2 0.00758 A3 -0.00008 0.00528 ITU= 0 Eigenvalues --- 0.00060 0.00334 0.00528 0.15312 0.32980 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04510848D-04 EMin= 5.97585741D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01046674 RMS(Int)= 0.00006962 Iteration 2 RMS(Cart)= 0.00006639 RMS(Int)= 0.00003041 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003041 Iteration 1 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001167 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00201 0.00000 0.00000 0.00000 9.63760 R2 7.23811 0.00156 0.00000 0.02458 0.02465 7.26276 R3 2.42480 -0.00000 0.00000 -0.00015 -0.00015 2.42465 R4 2.44366 -0.00387 0.00000 -0.01927 -0.01920 2.42446 A1 1.75125 0.00001 0.00000 0.00278 0.00278 1.75403 A2 2.92150 0.00062 0.00000 -0.01382 -0.01379 2.90772 A3 3.14193 -0.00000 0.00000 0.00159 0.00159 3.14352 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.017033 0.001800 NO RMS Displacement 0.010445 0.001200 NO Predicted change in Energy=-5.230944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.159782 0.000227 -0.695714 2 17 0 0.148910 0.000395 4.394935 3 1 0 0.296100 -0.000531 3.120438 4 1 0 -1.440196 -0.000091 -0.778207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.100000 0.000000 3 H 3.843285 1.282969 0.000000 4 H 1.283070 5.411715 4.267804 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5160025 1.0895521 1.0857178 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.1369244879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003852 0.000369 -0.004648 Rot= 1.000000 0.000010 0.000275 -0.000046 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671831736 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000072355 -0.000000304 0.000436842 2 17 -0.000084698 -0.000000219 0.000088801 3 1 0.000055672 0.000000395 -0.000526649 4 1 -0.000043330 0.000000128 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526649 RMS 0.000202785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305920 RMS 0.000160516 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-05 DEPred=-5.23D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 5.0454D-01 1.0290D-01 Trust test= 9.07D-01 RLast= 3.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04608 R2 -0.02966 0.04376 R3 0.01479 0.00146 0.32979 R4 0.06827 -0.05400 0.00106 0.15987 A1 -0.00010 -0.00052 0.00002 -0.00032 0.00294 A2 -0.01180 0.01783 0.00065 -0.02182 -0.00127 A3 0.00014 -0.00014 0.00018 0.00028 -0.00005 A2 A3 A2 0.00845 A3 -0.00008 0.00528 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00334 0.00528 0.16873 0.32979 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78655369D-08 EMin= 5.98794030D-04 Quartic linear search produced a step of -0.08788. Iteration 1 RMS(Cart)= 0.00485303 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00013 -0.00000 0.00000 -0.00000 9.63760 R2 7.26276 -0.00031 -0.00217 0.00235 0.00018 7.26294 R3 2.42465 0.00004 0.00001 0.00012 0.00013 2.42478 R4 2.42446 0.00023 0.00169 0.00004 0.00173 2.42619 A1 1.75403 -0.00001 -0.00024 -0.00448 -0.00472 1.74931 A2 2.90772 -0.00012 0.00121 -0.00562 -0.00441 2.90331 A3 3.14352 -0.00000 -0.00014 -0.00013 -0.00027 3.14325 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.009182 0.001800 NO RMS Displacement 0.004856 0.001200 NO Predicted change in Energy=-4.620177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.159083 0.000196 -0.697384 2 17 0 0.145829 0.000343 4.393493 3 1 0 0.298259 -0.000462 3.118691 4 1 0 -1.439973 -0.000077 -0.773348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.100000 0.000000 3 H 3.843382 1.283884 0.000000 4 H 1.283140 5.404722 4.262560 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6516376 1.0896478 1.0858021 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.1337890965 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000280 -0.000062 -0.002566 Rot= 1.000000 -0.000001 0.000333 0.000007 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671832170 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029246 -0.000000276 0.000438361 2 17 -0.000020250 -0.000000534 -0.000457870 3 1 -0.000007493 0.000000687 0.000019057 4 1 -0.000001503 0.000000123 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457870 RMS 0.000183370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305039 RMS 0.000139727 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 71 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.34D-07 DEPred=-4.62D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 6.70D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04624 R2 -0.03065 0.04554 R3 0.01431 0.00170 0.32952 R4 0.06935 -0.05689 0.00020 0.16382 A1 0.00010 -0.00067 0.00010 0.00007 0.00292 A2 -0.01292 0.01927 0.00056 -0.02456 -0.00130 A3 0.00020 -0.00021 0.00020 0.00043 -0.00005 A2 A3 A2 0.00934 A3 -0.00010 0.00528 ITU= 0 1 0 Eigenvalues --- 0.00063 0.00329 0.00528 0.17598 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.29831852D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.38128 1.38128 Iteration 1 RMS(Cart)= 0.00670262 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00002055 RMS(Int)= 0.00001562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001562 Iteration 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00031 0.00000 0.00000 0.00000 9.63760 R2 7.26294 -0.00013 -0.00025 -0.00416 -0.00438 7.25856 R3 2.42478 0.00000 -0.00019 0.00019 0.00001 2.42479 R4 2.42619 -0.00015 -0.00239 0.00231 -0.00004 2.42615 A1 1.74931 -0.00000 0.00652 -0.00335 0.00317 1.75249 A2 2.90331 -0.00005 0.00609 0.00435 0.01045 2.91376 A3 3.14325 -0.00000 0.00037 -0.00042 -0.00005 3.14320 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.011149 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-3.281826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.159093 0.000189 -0.695404 2 17 0 0.151385 0.000327 4.395137 3 1 0 0.292360 -0.000439 3.119038 4 1 0 -1.439620 -0.000077 -0.777320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.100000 0.000000 3 H 3.841064 1.283862 0.000000 4 H 1.283145 5.411618 4.263961 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.9565286 1.0895658 1.0857368 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 48.1331323019 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001276 -0.000014 0.002974 Rot= 1.000000 -0.000001 -0.000494 0.000002 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671832203 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025440 -0.000000263 0.000439816 2 17 -0.000027559 -0.000000503 -0.000444307 3 1 0.000000773 0.000000650 0.000004537 4 1 0.000001346 0.000000116 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444307 RMS 0.000180803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301937 RMS 0.000138263 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 71 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.30D-08 DEPred=-3.28D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04618 R2 -0.03029 0.04483 R3 0.01450 0.00138 0.32953 R4 0.06960 -0.05657 0.00083 0.16486 A1 0.00008 -0.00065 0.00011 -0.00005 0.00291 A2 -0.01275 0.01914 0.00053 -0.02409 -0.00129 A3 0.00028 -0.00029 0.00024 0.00055 -0.00007 A2 A3 A2 0.00934 A3 -0.00008 0.00528 ITU= 0 0 1 0 Eigenvalues --- 0.00061 0.00329 0.00528 0.17537 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.81440936D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.71591 0.30085 -0.01676 Iteration 1 RMS(Cart)= 0.00197861 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63760 -0.00030 -0.00000 0.00000 0.00000 9.63760 R2 7.25856 -0.00014 0.00125 0.00004 0.00128 7.25984 R3 2.42479 -0.00000 -0.00000 -0.00000 -0.00000 2.42479 R4 2.42615 -0.00014 0.00004 -0.00006 -0.00002 2.42612 A1 1.75249 0.00000 -0.00098 -0.00004 -0.00102 1.75146 A2 2.91376 -0.00006 -0.00304 0.00003 -0.00302 2.91074 A3 3.14320 -0.00000 0.00001 -0.00011 -0.00010 3.14310 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003201 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-2.042787D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.1 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.8411 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2839 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.41 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.9462 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00858856 RMS(Int)= 0.00806229 Iteration 2 RMS(Cart)= 0.00003313 RMS(Int)= 0.00806225 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00806225 Iteration 1 RMS(Cart)= 0.00273277 RMS(Int)= 0.00256985 Iteration 2 RMS(Cart)= 0.00087080 RMS(Int)= 0.00283531 Iteration 3 RMS(Cart)= 0.00027767 RMS(Int)= 0.00301657 Iteration 4 RMS(Cart)= 0.00008856 RMS(Int)= 0.00308209 Iteration 5 RMS(Cart)= 0.00002825 RMS(Int)= 0.00310371 Iteration 6 RMS(Cart)= 0.00000901 RMS(Int)= 0.00311067 Iteration 7 RMS(Cart)= 0.00000287 RMS(Int)= 0.00311290 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00311362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.160255 0.000178 -0.703111 2 17 0 0.154648 0.000305 4.407196 3 1 0 0.291484 -0.000410 3.121385 4 1 0 -1.440845 -0.000073 -0.784018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.119999 0.000000 3 H 3.851082 1.293072 0.000000 4 H 1.283143 5.430865 4.272368 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.1697515 1.0811111 1.0773438 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.9538740294 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.74D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000153 -0.000024 0.003618 Rot= 1.000000 -0.000001 -0.000280 0.000003 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671768134 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023482 -0.000000244 0.000441801 2 17 0.000540139 -0.000003456 -0.005807992 3 1 -0.000564763 0.000003592 0.005370112 4 1 0.000001143 0.000000109 -0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807992 RMS 0.002298140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003862274 RMS 0.001761786 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04618 R2 -0.03029 0.04483 R3 0.01450 0.00138 0.32953 R4 0.06960 -0.05657 0.00083 0.16486 A1 0.00008 -0.00065 0.00011 -0.00005 0.00291 A2 -0.01275 0.01914 0.00053 -0.02409 -0.00129 A3 0.00028 -0.00029 0.00024 0.00055 -0.00007 A2 A3 A2 0.00934 A3 -0.00008 0.00528 ITU= 0 Eigenvalues --- 0.00062 0.00330 0.00528 0.17525 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.23649464D-05 EMin= 6.16026600D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02193067 RMS(Int)= 0.00045037 Iteration 2 RMS(Cart)= 0.00029802 RMS(Int)= 0.00023416 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00023416 Iteration 1 RMS(Cart)= 0.00008050 RMS(Int)= 0.00007392 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00008150 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00008660 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00008842 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00008901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.67540 -0.00200 0.00000 0.00000 0.00000 9.67540 R2 7.27749 0.00156 0.00000 0.03153 0.03204 7.30953 R3 2.42479 -0.00000 0.00000 -0.00003 -0.00003 2.42476 R4 2.44355 -0.00386 0.00000 -0.01705 -0.01655 2.42700 A1 1.75146 0.00001 0.00000 -0.00580 -0.00580 1.74566 A2 2.91800 0.00063 0.00000 -0.03600 -0.03576 2.88224 A3 3.14310 -0.00000 0.00000 0.00265 0.00265 3.14575 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.039347 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-4.614174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.161714 0.000500 -0.710492 2 17 0 0.137545 0.000887 4.400755 3 1 0 0.312305 -0.001191 3.128388 4 1 0 -1.443104 -0.000196 -0.777199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.119999 0.000000 3 H 3.868035 1.284314 0.000000 4 H 1.283125 5.413839 4.281947 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1799103 1.0812443 1.0774271 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.9961035015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006101 0.000648 -0.011415 Rot= 0.999999 0.000018 0.001384 -0.000082 Ang= 0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671815247 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000035563 -0.000000701 0.000423004 2 17 0.000028851 -0.000001765 -0.000722233 3 1 -0.000058396 0.000002147 0.000296314 4 1 -0.000006018 0.000000320 0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722233 RMS 0.000257215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380901 RMS 0.000195251 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.71D-05 DEPred=-4.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0454D-01 1.5355D-01 Trust test= 1.02D+00 RLast= 5.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04541 R2 -0.02881 0.04264 R3 0.01463 0.00126 0.32953 R4 0.06694 -0.05234 0.00110 0.15686 A1 -0.00006 -0.00051 0.00010 -0.00035 0.00291 A2 -0.01154 0.01764 0.00048 -0.02105 -0.00124 A3 0.00025 -0.00026 0.00024 0.00049 -0.00007 A2 A3 A2 0.00850 A3 -0.00006 0.00528 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00328 0.00528 0.16571 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.85326552D-07 EMin= 6.46275555D-04 Quartic linear search produced a step of 0.04713. Iteration 1 RMS(Cart)= 0.01940731 RMS(Int)= 0.00033984 Iteration 2 RMS(Cart)= 0.00017362 RMS(Int)= 0.00019847 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019847 Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00006345 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00007000 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00007447 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00007609 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.67540 -0.00038 0.00000 0.00000 0.00000 9.67540 R2 7.30953 -0.00005 0.00151 -0.01456 -0.01261 7.29691 R3 2.42476 0.00001 -0.00000 0.00003 0.00002 2.42478 R4 2.42700 -0.00035 -0.00078 -0.00088 -0.00123 2.42577 A1 1.74566 -0.00001 -0.00027 0.00822 0.00794 1.75361 A2 2.88224 0.00001 -0.00169 0.03273 0.03123 2.91346 A3 3.14575 -0.00000 0.00012 -0.00038 -0.00026 3.14549 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.033611 0.001800 NO RMS Displacement 0.019505 0.001200 NO Predicted change in Energy=-6.894635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.161457 0.000467 -0.705133 2 17 0 0.153901 0.000789 4.405145 3 1 0 0.294519 -0.001058 3.129209 4 1 0 -1.441931 -0.000197 -0.787770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.119999 0.000000 3 H 3.861359 1.283663 0.000000 4 H 1.283138 5.432592 4.284622 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.0173234 1.0810259 1.0772574 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.9977961773 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004210 -0.000078 0.007971 Rot= 0.999999 -0.000005 -0.001426 0.000012 Ang= -0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671815742 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023941 -0.000000625 0.000429011 2 17 -0.000039449 -0.000001040 -0.000332311 3 1 0.000013511 0.000001387 -0.000096413 4 1 0.000001997 0.000000278 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429011 RMS 0.000159712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262861 RMS 0.000123510 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 72 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.95D-07 DEPred=-6.89D-07 R= 7.18D-01 Trust test= 7.18D-01 RLast= 3.46D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04986 R2 -0.03402 0.04859 R3 0.01449 0.00145 0.32953 R4 0.07700 -0.06422 0.00079 0.17961 A1 -0.00003 -0.00060 0.00011 -0.00030 0.00289 A2 -0.01449 0.02110 0.00057 -0.02770 -0.00125 A3 0.00017 -0.00018 0.00025 0.00029 -0.00008 A2 A3 A2 0.01042 A3 -0.00001 0.00527 ITU= 0 1 0 Eigenvalues --- 0.00068 0.00328 0.00528 0.19403 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.88346348D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84394 0.15606 Iteration 1 RMS(Cart)= 0.00311904 RMS(Int)= 0.00002581 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00002486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002486 Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.67540 -0.00026 -0.00000 0.00000 0.00000 9.67540 R2 7.29691 -0.00017 0.00197 -0.00010 0.00181 7.29872 R3 2.42478 -0.00000 -0.00000 -0.00000 -0.00001 2.42477 R4 2.42577 -0.00007 0.00019 0.00010 0.00024 2.42601 A1 1.75361 0.00000 -0.00124 -0.00018 -0.00142 1.75219 A2 2.91346 -0.00007 -0.00487 0.00001 -0.00489 2.90857 A3 3.14549 -0.00000 0.00004 -0.00028 -0.00024 3.14525 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005227 0.001800 NO RMS Displacement 0.003124 0.001200 NO Predicted change in Energy=-2.046721D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.161455 0.000439 -0.706009 2 17 0 0.151299 0.000746 4.404431 3 1 0 0.297285 -0.001002 3.128970 4 1 0 -1.442098 -0.000184 -0.785941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.120001 0.000000 3 H 3.862319 1.283789 0.000000 4 H 1.283135 5.429445 4.283921 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.4084578 1.0810631 1.0772869 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.9975148411 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000604 -0.000054 -0.001304 Rot= 1.000000 -0.000001 0.000231 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671815768 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026179 -0.000000591 0.000428395 2 17 -0.000028605 -0.000001087 -0.000408142 3 1 0.000002188 0.000001414 -0.000020238 4 1 0.000000237 0.000000264 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428395 RMS 0.000171276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286341 RMS 0.000131174 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 72 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-08 DEPred=-2.05D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.41D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04878 R2 -0.03149 0.04452 R3 0.01456 0.00132 0.32953 R4 0.07470 -0.05872 0.00095 0.17466 A1 0.00008 -0.00070 0.00011 -0.00008 0.00289 A2 -0.01290 0.01874 0.00048 -0.02418 -0.00127 A3 0.00105 -0.00114 0.00019 0.00226 -0.00006 A2 A3 A2 0.00901 A3 -0.00054 0.00522 ITU= 0 0 1 0 Eigenvalues --- 0.00059 0.00324 0.00518 0.18272 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.13859953D-09. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.99697 0.00303 0.00000 Iteration 1 RMS(Cart)= 0.00008560 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.67540 -0.00029 -0.00000 0.00000 -0.00000 9.67540 R2 7.29872 -0.00014 -0.00001 -0.00007 -0.00007 7.29865 R3 2.42477 -0.00000 0.00000 -0.00000 -0.00000 2.42477 R4 2.42601 -0.00012 -0.00000 0.00006 0.00006 2.42607 A1 1.75219 -0.00000 0.00000 -0.00003 -0.00003 1.75215 A2 2.90857 -0.00006 0.00001 0.00000 0.00002 2.90859 A3 3.14525 -0.00000 0.00000 -0.00030 -0.00030 3.14495 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.200545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.12 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.8623 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2838 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.3928 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.6491 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.2094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00859858 RMS(Int)= 0.00805803 Iteration 2 RMS(Cart)= 0.00003342 RMS(Int)= 0.00805800 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00805800 Iteration 1 RMS(Cart)= 0.00273383 RMS(Int)= 0.00256655 Iteration 2 RMS(Cart)= 0.00087032 RMS(Int)= 0.00283155 Iteration 3 RMS(Cart)= 0.00027726 RMS(Int)= 0.00301231 Iteration 4 RMS(Cart)= 0.00008834 RMS(Int)= 0.00307759 Iteration 5 RMS(Cart)= 0.00002815 RMS(Int)= 0.00309910 Iteration 6 RMS(Cart)= 0.00000897 RMS(Int)= 0.00310603 Iteration 7 RMS(Cart)= 0.00000286 RMS(Int)= 0.00310824 Iteration 8 RMS(Cart)= 0.00000091 RMS(Int)= 0.00310895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.162629 0.000403 -0.713103 2 17 0 0.156214 0.000678 4.416997 3 1 0 0.294668 -0.000909 3.131402 4 1 0 -1.443221 -0.000171 -0.793845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.139999 0.000000 3 H 3.871607 1.293030 0.000000 4 H 1.283135 5.450786 4.292764 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.0145844 1.0726834 1.0689727 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.8188911043 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000232 -0.000074 0.004538 Rot= 1.000000 -0.000002 -0.000425 0.000010 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671752226 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022914 -0.000000534 0.000430616 2 17 0.000546585 -0.000007634 -0.005790334 3 1 -0.000570622 0.000007928 0.005363623 4 1 0.000001122 0.000000239 -0.000003904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790334 RMS 0.002293231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003857069 RMS 0.001758616 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04878 R2 -0.03149 0.04452 R3 0.01456 0.00132 0.32953 R4 0.07470 -0.05872 0.00095 0.17466 A1 0.00008 -0.00070 0.00011 -0.00008 0.00289 A2 -0.01290 0.01874 0.00048 -0.02418 -0.00127 A3 0.00105 -0.00114 0.00019 0.00226 -0.00006 A2 A3 A2 0.00901 A3 -0.00054 0.00522 ITU= 0 Eigenvalues --- 0.00060 0.00324 0.00518 0.18246 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.78031330D-05 EMin= 5.96703077D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00866910 RMS(Int)= 0.00004690 Iteration 2 RMS(Cart)= 0.00004692 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001502 Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00199 0.00000 0.00000 0.00000 9.71319 R2 7.31628 0.00156 0.00000 0.01980 0.01984 7.33611 R3 2.42477 -0.00000 0.00000 -0.00003 -0.00003 2.42475 R4 2.44347 -0.00386 0.00000 -0.01625 -0.01622 2.42725 A1 1.75215 0.00001 0.00000 0.00368 0.00368 1.75584 A2 2.91592 0.00063 0.00000 -0.00909 -0.00907 2.90685 A3 3.14494 -0.00000 0.00000 0.00980 0.00980 3.15473 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.014919 0.001800 NO RMS Displacement 0.008665 0.001200 NO Predicted change in Energy=-4.393180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.164292 0.001547 -0.714878 2 17 0 0.153509 0.002696 4.415287 3 1 0 0.300513 -0.003614 3.139297 4 1 0 -1.444698 -0.000629 -0.798255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.140000 0.000000 3 H 3.882105 1.284446 0.000000 4 H 1.283120 5.453008 4.306981 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5120587 1.0725923 1.0688763 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.8581059646 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003030 0.002287 -0.002914 Rot= 1.000000 0.000059 0.000093 -0.000284 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671799476 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000031339 -0.000002052 0.000414960 2 17 0.000019346 -0.000005834 -0.000805070 3 1 -0.000046580 0.000006971 0.000387543 4 1 -0.000004105 0.000000915 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805070 RMS 0.000284920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407289 RMS 0.000216128 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-05 DEPred=-4.39D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.0454D-01 8.7386D-02 Trust test= 1.08D+00 RLast= 2.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04605 R2 -0.02967 0.04356 R3 0.01464 0.00124 0.32953 R4 0.06839 -0.05440 0.00112 0.16011 A1 -0.00006 -0.00056 0.00011 -0.00039 0.00289 A2 -0.01208 0.01828 0.00045 -0.02227 -0.00122 A3 0.00095 -0.00104 0.00019 0.00202 -0.00006 A2 A3 A2 0.00879 A3 -0.00050 0.00521 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00324 0.00518 0.16958 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.33836866D-08 EMin= 5.93976855D-04 Quartic linear search produced a step of 0.07501. Iteration 1 RMS(Cart)= 0.00230572 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00041 0.00000 0.00000 -0.00000 9.71319 R2 7.33611 -0.00001 0.00149 -0.00202 -0.00053 7.33559 R3 2.42475 0.00000 -0.00000 0.00002 0.00001 2.42476 R4 2.42725 -0.00040 -0.00122 -0.00004 -0.00125 2.42600 A1 1.75584 -0.00001 0.00028 -0.00140 -0.00112 1.75472 A2 2.90685 -0.00000 -0.00068 0.00482 0.00415 2.91099 A3 3.15473 -0.00000 0.00073 -0.00120 -0.00047 3.15427 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-2.490942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.163905 0.001493 -0.714991 2 17 0 0.155339 0.002581 4.415085 3 1 0 0.297946 -0.003461 3.139259 4 1 0 -1.444349 -0.000613 -0.797902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.140000 0.000000 3 H 3.881826 1.283785 0.000000 4 H 1.283127 5.452912 4.305443 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.8522949 1.0725940 1.0688821 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.8619097288 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000975 -0.000113 -0.000282 Rot= 1.000000 -0.000004 -0.000130 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671799716 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025435 -0.000001982 0.000417614 2 17 -0.000028890 -0.000003731 -0.000412004 3 1 0.000003271 0.000004824 -0.000005727 4 1 0.000000184 0.000000890 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417614 RMS 0.000169734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284131 RMS 0.000130103 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 73 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.40D-07 DEPred=-2.49D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.53D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04656 R2 -0.02969 0.04309 R3 0.01463 0.00123 0.32953 R4 0.07038 -0.05532 0.00108 0.16644 A1 -0.00029 -0.00030 0.00012 -0.00085 0.00286 A2 -0.01246 0.01842 0.00046 -0.02350 -0.00112 A3 -0.00043 0.00036 0.00023 -0.00100 -0.00014 A2 A3 A2 0.00903 A3 0.00014 0.00514 ITU= 0 1 0 Eigenvalues --- 0.00061 0.00323 0.00515 0.17406 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.71471459D-08. DidBck=T Rises=F RFO-DIIS coefs: -0.20767 1.20767 Iteration 1 RMS(Cart)= 0.00429639 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000381 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00028 0.00000 0.00000 0.00000 9.71319 R2 7.33559 -0.00013 0.00064 0.00206 0.00270 7.33829 R3 2.42476 -0.00000 -0.00002 0.00002 0.00000 2.42476 R4 2.42600 -0.00013 0.00151 -0.00150 0.00001 2.42601 A1 1.75472 -0.00000 0.00135 -0.00375 -0.00239 1.75232 A2 2.91099 -0.00006 -0.00501 -0.00138 -0.00638 2.90461 A3 3.15427 -0.00000 0.00056 -0.00151 -0.00095 3.15332 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006741 0.001800 NO RMS Displacement 0.004293 0.001200 NO Predicted change in Energy=-1.354287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.163814 0.001383 -0.716343 2 17 0 0.151854 0.002414 4.413954 3 1 0 0.301513 -0.003239 3.138929 4 1 0 -1.444521 -0.000559 -0.795089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.140000 0.000000 3 H 3.883255 1.283791 0.000000 4 H 1.283127 5.448170 4.304084 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.0089237 1.0726498 1.0689274 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.8625002196 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000695 -0.000212 -0.002042 Rot= 1.000000 -0.000003 0.000315 0.000024 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671799732 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025818 -0.000001859 0.000417164 2 17 -0.000025335 -0.000003496 -0.000415814 3 1 -0.000000604 0.000004514 -0.000001417 4 1 0.000000121 0.000000841 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417164 RMS 0.000170361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284728 RMS 0.000130270 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 73 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.63D-08 DEPred=-1.35D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.39D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04686 R2 -0.02997 0.04334 R3 0.01459 0.00125 0.32953 R4 0.07104 -0.05595 0.00099 0.16780 A1 -0.00026 -0.00030 0.00012 -0.00073 0.00284 A2 -0.01240 0.01837 0.00044 -0.02334 -0.00111 A3 -0.00108 0.00101 0.00027 -0.00209 -0.00029 A2 A3 A2 0.00899 A3 -0.00009 0.00449 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.00321 0.00455 0.17568 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.76646941D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94513 0.19689 -0.14201 Iteration 1 RMS(Cart)= 0.00058823 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00028 -0.00000 0.00000 0.00000 9.71319 R2 7.33829 -0.00013 -0.00022 -0.00016 -0.00039 7.33790 R3 2.42476 -0.00000 0.00000 -0.00000 0.00000 2.42476 R4 2.42601 -0.00013 -0.00018 0.00017 -0.00001 2.42601 A1 1.75232 -0.00000 -0.00003 0.00020 0.00017 1.75249 A2 2.90461 -0.00006 0.00094 -0.00003 0.00091 2.90552 A3 3.15332 -0.00000 -0.00001 -0.00079 -0.00080 3.15251 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000991 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.815154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.14 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.8833 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2838 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.4006 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.4219 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.6717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00861379 RMS(Int)= 0.00805305 Iteration 2 RMS(Cart)= 0.00003379 RMS(Int)= 0.00805302 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00805302 Iteration 1 RMS(Cart)= 0.00273457 RMS(Int)= 0.00256122 Iteration 2 RMS(Cart)= 0.00086941 RMS(Int)= 0.00282550 Iteration 3 RMS(Cart)= 0.00027661 RMS(Int)= 0.00300551 Iteration 4 RMS(Cart)= 0.00008802 RMS(Int)= 0.00307043 Iteration 5 RMS(Cart)= 0.00002801 RMS(Int)= 0.00309180 Iteration 6 RMS(Cart)= 0.00000892 RMS(Int)= 0.00309867 Iteration 7 RMS(Cart)= 0.00000284 RMS(Int)= 0.00310086 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00310156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.164975 0.001283 -0.723291 2 17 0 0.157273 0.002219 4.426636 3 1 0 0.298340 -0.002975 3.141393 4 1 0 -1.445605 -0.000527 -0.803285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.159999 0.000000 3 H 3.892359 1.292972 0.000000 4 H 1.283128 5.470037 4.312984 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.7365785 1.0643614 1.0607047 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.6851465111 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000385 -0.000205 0.004751 Rot= 1.000000 -0.000007 -0.000466 0.000028 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671736893 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022269 -0.000001700 0.000419485 2 17 0.000556549 -0.000024835 -0.005762850 3 1 -0.000580010 0.000025764 0.005347290 4 1 0.000001192 0.000000771 -0.000003925 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762850 RMS 0.002284511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846471 RMS 0.001752763 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04686 R2 -0.02997 0.04334 R3 0.01459 0.00125 0.32953 R4 0.07104 -0.05595 0.00099 0.16780 A1 -0.00026 -0.00030 0.00012 -0.00073 0.00284 A2 -0.01240 0.01837 0.00044 -0.02334 -0.00111 A3 -0.00108 0.00101 0.00027 -0.00209 -0.00029 A2 A3 A2 0.00899 A3 -0.00009 0.00449 ITU= 0 Eigenvalues --- 0.00057 0.00321 0.00455 0.17539 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.15058202D-05 EMin= 5.66914017D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01595382 RMS(Int)= 0.00027567 Iteration 2 RMS(Cart)= 0.00021133 RMS(Int)= 0.00009406 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009406 Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00002995 Iteration 2 RMS(Cart)= 0.00001023 RMS(Int)= 0.00003303 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00003511 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003585 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00197 0.00000 0.00000 0.00000 9.75099 R2 7.35549 0.00155 0.00000 0.02604 0.02624 7.38173 R3 2.42476 -0.00000 0.00000 -0.00000 -0.00000 2.42476 R4 2.44336 -0.00385 0.00000 -0.01697 -0.01677 2.42659 A1 1.75249 0.00001 0.00000 -0.00842 -0.00842 1.74407 A2 2.91294 0.00064 0.00000 -0.02231 -0.02222 2.89072 A3 3.15246 -0.00001 0.00000 -0.01639 -0.01639 3.13608 Item Value Threshold Converged? Maximum Force 0.002940 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.023672 0.001800 NO RMS Displacement 0.015877 0.001200 NO Predicted change in Energy=-4.578789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.165233 -0.000681 -0.730187 2 17 0 0.146082 -0.001164 4.420413 3 1 0 0.310866 0.001539 3.146935 4 1 0 -1.446684 0.000306 -0.795710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.160000 0.000000 3 H 3.906245 1.284098 0.000000 4 H 1.283126 5.453884 4.316647 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9450591 1.0644937 1.0608028 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.7297892259 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003076 -0.003906 -0.010884 Rot= 0.999999 -0.000095 0.000954 0.000476 Ang= -0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671783988 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021072 0.000000903 0.000410816 2 17 0.000005157 0.000002045 -0.000606334 3 1 -0.000028830 -0.000002523 0.000199990 4 1 0.000002601 -0.000000425 -0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606334 RMS 0.000219421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339972 RMS 0.000165828 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.71D-05 DEPred=-4.58D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 5.0454D-01 1.2738D-01 Trust test= 1.03D+00 RLast= 4.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04589 R2 -0.02933 0.04301 R3 0.01455 0.00129 0.32953 R4 0.06828 -0.05392 0.00090 0.16038 A1 -0.00004 -0.00051 0.00012 -0.00024 0.00284 A2 -0.01196 0.01807 0.00046 -0.02212 -0.00120 A3 -0.00102 0.00096 0.00027 -0.00197 -0.00029 A2 A3 A2 0.00880 A3 -0.00012 0.00449 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00319 0.00455 0.16957 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.07636874D-07 EMin= 5.76582122D-04 Quartic linear search produced a step of 0.03529. Iteration 1 RMS(Cart)= 0.01341302 RMS(Int)= 0.00013130 Iteration 2 RMS(Cart)= 0.00007780 RMS(Int)= 0.00006161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006161 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00001967 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00002170 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00002308 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00034 0.00000 0.00000 -0.00000 9.75099 R2 7.38173 -0.00007 0.00093 -0.00797 -0.00691 7.37482 R3 2.42476 -0.00000 -0.00000 -0.00001 -0.00001 2.42475 R4 2.42659 -0.00027 -0.00059 -0.00029 -0.00075 2.42585 A1 1.74407 0.00001 -0.00030 0.01044 0.01014 1.75421 A2 2.89072 -0.00002 -0.00078 0.01806 0.01733 2.90805 A3 3.13608 0.00000 -0.00058 0.00311 0.00253 3.13861 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.020586 0.001800 NO RMS Displacement 0.013442 0.001200 NO Predicted change in Energy=-2.023671D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.166104 -0.000375 -0.725444 2 17 0 0.156252 -0.000610 4.424476 3 1 0 0.301540 0.000800 3.149024 4 1 0 -1.446656 0.000185 -0.806604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.160000 0.000000 3 H 3.902588 1.283702 0.000000 4 H 1.283121 5.471153 4.324717 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5125295 1.0642861 1.0606272 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.7286976131 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001213 0.000617 0.007254 Rot= 1.000000 0.000017 -0.000965 -0.000077 Ang= 0.11 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671784143 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023490 0.000000464 0.000407653 2 17 -0.000032268 0.000000822 -0.000368793 3 1 0.000007680 -0.000001075 -0.000038108 4 1 0.000001098 -0.000000211 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407653 RMS 0.000159504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266777 RMS 0.000122629 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 74 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-07 DEPred=-2.02D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04858 R2 -0.03299 0.04758 R3 0.01446 0.00135 0.32952 R4 0.07392 -0.06181 0.00066 0.17203 A1 0.00012 -0.00052 0.00015 0.00021 0.00274 A2 -0.01411 0.02073 0.00050 -0.02675 -0.00120 A3 -0.00098 0.00093 0.00028 -0.00186 -0.00030 A2 A3 A2 0.01034 A3 -0.00013 0.00449 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00313 0.00456 0.18706 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.21913051D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72610 0.27390 Iteration 1 RMS(Cart)= 0.00340798 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001016 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00027 0.00000 0.00000 0.00000 9.75099 R2 7.37482 -0.00014 0.00189 0.00039 0.00226 7.37709 R3 2.42475 -0.00000 0.00000 -0.00001 -0.00000 2.42474 R4 2.42585 -0.00010 0.00020 -0.00008 0.00010 2.42595 A1 1.75421 0.00000 -0.00278 0.00144 -0.00134 1.75287 A2 2.90805 -0.00007 -0.00475 -0.00073 -0.00549 2.90257 A3 3.13861 0.00000 -0.00069 0.00025 -0.00045 3.13816 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.005924 0.001800 NO RMS Displacement 0.003409 0.001200 NO Predicted change in Energy=-1.195977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.166155 -0.000428 -0.726374 2 17 0 0.153387 -0.000709 4.423722 3 1 0 0.304675 0.000931 3.148914 4 1 0 -1.446875 0.000205 -0.804811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.160000 0.000000 3 H 3.903786 1.283755 0.000000 4 H 1.283120 5.467943 4.324335 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.8410908 1.0643221 1.0606550 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.7286832230 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000756 -0.000107 -0.001380 Rot= 1.000000 -0.000003 0.000247 0.000013 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671784158 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025184 0.000000539 0.000406529 2 17 -0.000025762 0.000000992 -0.000400662 3 1 0.000000552 -0.000001285 -0.000005736 4 1 0.000000025 -0.000000246 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406529 RMS 0.000165109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276208 RMS 0.000126344 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 74 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.45D-08 DEPred=-1.20D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04926 R2 -0.03291 0.04661 R3 0.01450 0.00124 0.32952 R4 0.07576 -0.06199 0.00071 0.17694 A1 -0.00004 -0.00016 0.00018 -0.00005 0.00263 A2 -0.01381 0.01983 0.00043 -0.02631 -0.00096 A3 -0.00120 0.00126 0.00034 -0.00241 -0.00044 A2 A3 A2 0.00954 A3 0.00025 0.00443 ITU= 0 0 1 0 Eigenvalues --- 0.00056 0.00290 0.00449 0.18926 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.17931322D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02573 0.01829 -0.04401 Iteration 1 RMS(Cart)= 0.00049261 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.75099 -0.00028 0.00000 0.00000 -0.00000 9.75099 R2 7.37709 -0.00013 -0.00025 -0.00003 -0.00028 7.37681 R3 2.42474 -0.00000 -0.00000 -0.00000 -0.00000 2.42474 R4 2.42595 -0.00012 -0.00003 0.00005 0.00002 2.42596 A1 1.75287 0.00000 0.00041 -0.00002 0.00040 1.75326 A2 2.90257 -0.00006 0.00062 -0.00003 0.00059 2.90315 A3 3.13816 0.00000 0.00010 0.00030 0.00040 3.13856 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-7.736773D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.16 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.9038 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2838 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.4319 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.3047 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.8034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862499 RMS(Int)= 0.00804856 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00804853 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00804853 Iteration 1 RMS(Cart)= 0.00273565 RMS(Int)= 0.00255754 Iteration 2 RMS(Cart)= 0.00086885 RMS(Int)= 0.00282130 Iteration 3 RMS(Cart)= 0.00027614 RMS(Int)= 0.00300077 Iteration 4 RMS(Cart)= 0.00008779 RMS(Int)= 0.00306541 Iteration 5 RMS(Cart)= 0.00002791 RMS(Int)= 0.00308667 Iteration 6 RMS(Cart)= 0.00000887 RMS(Int)= 0.00309349 Iteration 7 RMS(Cart)= 0.00000282 RMS(Int)= 0.00309567 Iteration 8 RMS(Cart)= 0.00000090 RMS(Int)= 0.00309636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.167371 -0.000379 -0.733274 2 17 0 0.158726 -0.000619 4.436451 3 1 0 0.301677 0.000810 3.151445 4 1 0 -1.448000 0.000188 -0.813170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.179999 0.000000 3 H 3.912934 1.292934 0.000000 4 H 1.283119 5.489999 4.333537 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5643614 1.0561275 1.0525250 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.5522524445 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000308 0.000099 0.004831 Rot= 1.000000 0.000003 -0.000461 -0.000013 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671721819 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022102 0.000000467 0.000408388 2 17 0.000564315 0.000006810 -0.005746317 3 1 -0.000587262 -0.000007063 0.005341701 4 1 0.000000845 -0.000000214 -0.000003772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746317 RMS 0.002280070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003842302 RMS 0.001750017 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04926 R2 -0.03291 0.04661 R3 0.01450 0.00124 0.32952 R4 0.07576 -0.06199 0.00071 0.17694 A1 -0.00004 -0.00016 0.00018 -0.00005 0.00263 A2 -0.01381 0.01983 0.00043 -0.02631 -0.00096 A3 -0.00120 0.00126 0.00034 -0.00241 -0.00044 A2 A3 A2 0.00954 A3 0.00025 0.00443 ITU= 0 Eigenvalues --- 0.00056 0.00290 0.00449 0.18897 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.46965763D-05 EMin= 5.61758658D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01169429 RMS(Int)= 0.00015545 Iteration 2 RMS(Cart)= 0.00012492 RMS(Int)= 0.00005246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005246 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00001684 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00001857 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001974 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00002016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78878 -0.00196 0.00000 0.00000 0.00000 9.78878 R2 7.39437 0.00155 0.00000 0.02259 0.02270 7.41707 R3 2.42474 -0.00000 0.00000 -0.00002 -0.00002 2.42473 R4 2.44329 -0.00384 0.00000 -0.01573 -0.01562 2.42767 A1 1.75326 0.00001 0.00000 -0.00370 -0.00370 1.74956 A2 2.91064 0.00065 0.00000 -0.01667 -0.01662 2.89402 A3 3.13858 0.00000 0.00000 -0.01361 -0.01361 3.12497 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.018174 0.001800 NO RMS Displacement 0.011654 0.001200 NO Predicted change in Energy=-4.236786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.168112 -0.002005 -0.738008 2 17 0 0.151036 -0.003481 4.432150 3 1 0 0.311295 0.004635 3.157545 4 1 0 -1.449186 0.000851 -0.810236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.180000 0.000000 3 H 3.924947 1.284666 0.000000 4 H 1.283111 5.481181 4.340805 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.6747780 1.0561734 1.0525488 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.5924660656 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.75D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002936 -0.003257 -0.007503 Rot= 1.000000 -0.000083 0.000605 0.000400 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671768413 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025329 0.000002598 0.000397935 2 17 0.000047230 0.000008273 -0.000949039 3 1 -0.000071416 -0.000009663 0.000552896 4 1 -0.000001143 -0.000001209 -0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949039 RMS 0.000338239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511370 RMS 0.000256749 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.66D-05 DEPred=-4.24D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.0454D-01 1.0541D-01 Trust test= 1.10D+00 RLast= 3.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04584 R2 -0.02937 0.04294 R3 0.01452 0.00122 0.32952 R4 0.06823 -0.05419 0.00077 0.16034 A1 0.00005 -0.00025 0.00018 0.00015 0.00263 A2 -0.01214 0.01811 0.00042 -0.02264 -0.00100 A3 -0.00106 0.00112 0.00034 -0.00210 -0.00044 A2 A3 A2 0.00875 A3 0.00019 0.00443 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00289 0.00450 0.16988 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84212543D-07 EMin= 5.65734452D-04 Quartic linear search produced a step of 0.11129. Iteration 1 RMS(Cart)= 0.01201541 RMS(Int)= 0.00011232 Iteration 2 RMS(Cart)= 0.00006147 RMS(Int)= 0.00005995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005995 Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002256 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78878 -0.00044 0.00000 0.00000 -0.00000 9.78878 R2 7.41707 0.00005 0.00253 -0.00810 -0.00544 7.41163 R3 2.42473 0.00000 -0.00000 0.00000 0.00000 2.42473 R4 2.42767 -0.00051 -0.00174 -0.00023 -0.00184 2.42583 A1 1.74956 0.00000 -0.00041 0.00833 0.00792 1.75748 A2 2.89402 0.00003 -0.00185 0.01841 0.01661 2.91064 A3 3.12497 0.00001 -0.00151 0.00359 0.00208 3.12705 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.017924 0.001800 NO RMS Displacement 0.012042 0.001200 NO Predicted change in Energy=-5.756720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.168689 -0.001752 -0.734177 2 17 0 0.160521 -0.002954 4.435351 3 1 0 0.302176 0.003929 3.159517 4 1 0 -1.448976 0.000776 -0.819240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.180000 0.000000 3 H 3.922066 1.283692 0.000000 4 H 1.283112 5.495563 4.347074 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 309.0406531 1.0560004 1.0524046 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.5949932712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001477 0.000532 0.005779 Rot= 1.000000 0.000020 -0.000878 -0.000070 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671768884 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024218 0.000002179 0.000396471 2 17 -0.000032736 0.000003947 -0.000368442 3 1 0.000008613 -0.000005137 -0.000027962 4 1 -0.000000095 -0.000000989 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396471 RMS 0.000156924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263214 RMS 0.000120875 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 75 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.71D-07 DEPred=-5.76D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04581 R2 -0.02964 0.04350 R3 0.01460 0.00114 0.32952 R4 0.06856 -0.05518 0.00094 0.16197 A1 0.00008 -0.00028 0.00017 0.00022 0.00263 A2 -0.01299 0.01910 0.00039 -0.02473 -0.00100 A3 -0.00031 0.00038 0.00033 -0.00042 -0.00046 A2 A3 A2 0.00958 A3 -0.00016 0.00440 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00289 0.00451 0.17245 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12515815D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36314 0.63686 Iteration 1 RMS(Cart)= 0.00726091 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00002330 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78878 -0.00026 0.00000 0.00000 0.00000 9.78878 R2 7.41163 -0.00013 0.00347 0.00130 0.00474 7.41637 R3 2.42473 0.00000 -0.00000 -0.00000 -0.00000 2.42473 R4 2.42583 -0.00010 0.00117 -0.00111 0.00005 2.42587 A1 1.75748 -0.00000 -0.00504 0.00133 -0.00371 1.75377 A2 2.91064 -0.00007 -0.01058 -0.00050 -0.01109 2.89955 A3 3.12705 0.00000 -0.00132 0.00125 -0.00008 3.12697 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011805 0.001800 NO RMS Displacement 0.007258 0.001200 NO Predicted change in Energy=-4.162074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.168613 -0.001764 -0.736387 2 17 0 0.154547 -0.003027 4.433523 3 1 0 0.308423 0.004030 3.159083 4 1 0 -1.449325 0.000761 -0.814768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.180000 0.000000 3 H 3.924574 1.283716 0.000000 4 H 1.283111 5.487894 4.345248 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.5921578 1.0560874 1.0524740 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.5957341565 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001330 -0.000039 -0.003318 Rot= 1.000000 -0.000005 0.000529 0.000008 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671768937 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025338 0.000002241 0.000395184 2 17 -0.000025819 0.000004094 -0.000383469 3 1 0.000000956 -0.000005304 -0.000012038 4 1 -0.000000475 -0.000001031 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395184 RMS 0.000159354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266896 RMS 0.000122095 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 75 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.32D-08 DEPred=-4.16D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04560 R2 -0.02937 0.04319 R3 0.01464 0.00110 0.32952 R4 0.06804 -0.05454 0.00102 0.16059 A1 0.00002 -0.00022 0.00017 0.00011 0.00264 A2 -0.01261 0.01871 0.00041 -0.02374 -0.00104 A3 0.00011 0.00001 0.00031 0.00028 -0.00049 A2 A3 A2 0.00918 A3 0.00015 0.00408 ITU= 0 0 1 0 Eigenvalues --- 0.00054 0.00280 0.00427 0.17085 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.39523482D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01827 0.02792 -0.04619 Iteration 1 RMS(Cart)= 0.00047894 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.78878 -0.00027 0.00000 0.00000 -0.00000 9.78878 R2 7.41637 -0.00013 -0.00016 -0.00013 -0.00029 7.41608 R3 2.42473 0.00000 0.00000 0.00000 0.00000 2.42473 R4 2.42587 -0.00012 -0.00008 0.00012 0.00004 2.42591 A1 1.75377 -0.00000 0.00030 -0.00018 0.00012 1.75389 A2 2.89955 -0.00006 0.00056 -0.00000 0.00056 2.90011 A3 3.12697 0.00000 0.00009 0.00118 0.00127 3.12824 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-3.529920D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.18 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.9246 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2837 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.4836 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 166.1319 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.1622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00863982 RMS(Int)= 0.00804308 Iteration 2 RMS(Cart)= 0.00003446 RMS(Int)= 0.00804305 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00804305 Iteration 1 RMS(Cart)= 0.00273645 RMS(Int)= 0.00255224 Iteration 2 RMS(Cart)= 0.00086794 RMS(Int)= 0.00281528 Iteration 3 RMS(Cart)= 0.00027549 RMS(Int)= 0.00299400 Iteration 4 RMS(Cart)= 0.00008746 RMS(Int)= 0.00305829 Iteration 5 RMS(Cart)= 0.00002777 RMS(Int)= 0.00307939 Iteration 6 RMS(Cart)= 0.00000882 RMS(Int)= 0.00308616 Iteration 7 RMS(Cart)= 0.00000280 RMS(Int)= 0.00308832 Iteration 8 RMS(Cart)= 0.00000089 RMS(Int)= 0.00308900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.169776 -0.001605 -0.743366 2 17 0 0.159855 -0.002729 4.446175 3 1 0 0.305372 0.003627 3.161524 4 1 0 -1.450419 0.000706 -0.822882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.199999 0.000000 3 H 3.933696 1.292882 0.000000 4 H 1.283111 5.509624 4.354114 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.3053575 1.0479920 1.0444419 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.4204761292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000391 0.000323 0.004700 Rot= 1.000000 0.000010 -0.000451 -0.000043 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671707248 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022091 0.000002007 0.000397320 2 17 0.000574317 0.000030117 -0.005721659 3 1 -0.000596816 -0.000031198 0.005327904 4 1 0.000000408 -0.000000926 -0.000003566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721659 RMS 0.002272484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003833671 RMS 0.001745059 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04560 R2 -0.02937 0.04319 R3 0.01464 0.00110 0.32952 R4 0.06804 -0.05454 0.00102 0.16059 A1 0.00002 -0.00022 0.00017 0.00011 0.00264 A2 -0.01261 0.01871 0.00041 -0.02374 -0.00104 A3 0.00011 0.00001 0.00031 0.00028 -0.00049 A2 A3 A2 0.00918 A3 0.00015 0.00408 ITU= 0 Eigenvalues --- 0.00054 0.00280 0.00427 0.17058 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.30012688D-05 EMin= 5.38072009D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01071357 RMS(Int)= 0.00009359 Iteration 2 RMS(Cart)= 0.00008096 RMS(Int)= 0.00004090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004090 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001544 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82657 -0.00195 0.00000 0.00000 0.00000 9.82658 R2 7.43361 0.00155 0.00000 0.02378 0.02387 7.45748 R3 2.42473 -0.00000 0.00000 -0.00001 -0.00001 2.42472 R4 2.44319 -0.00383 0.00000 -0.01731 -0.01722 2.42597 A1 1.75389 0.00001 0.00000 0.00056 0.00056 1.75445 A2 2.90769 0.00065 0.00000 -0.01568 -0.01564 2.89205 A3 3.12831 0.00001 0.00000 0.00428 0.00428 3.13259 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.017929 0.001800 NO RMS Displacement 0.010679 0.001200 NO Predicted change in Energy=-4.652760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.171268 -0.001092 -0.746881 2 17 0 0.153490 -0.001881 4.442968 3 1 0 0.314860 0.002506 3.169390 4 1 0 -1.452050 0.000467 -0.824026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.200000 0.000000 3 H 3.946329 1.283768 0.000000 4 H 1.283105 5.506268 4.366846 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.8522185 1.0479638 1.0443971 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.4632276248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003689 0.001011 -0.005586 Rot= 1.000000 0.000022 0.000425 -0.000118 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671754160 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025173 0.000001360 0.000382084 2 17 -0.000016454 0.000002627 -0.000420693 3 1 -0.000008962 -0.000003354 0.000036357 4 1 0.000000243 -0.000000634 0.000002251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420693 RMS 0.000164647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274056 RMS 0.000125749 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.69D-05 DEPred=-4.65D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0454D-01 1.0084D-01 Trust test= 1.01D+00 RLast= 3.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04560 R2 -0.02912 0.04268 R3 0.01464 0.00111 0.32952 R4 0.06802 -0.05397 0.00100 0.16050 A1 -0.00008 -0.00013 0.00017 -0.00011 0.00264 A2 -0.01239 0.01838 0.00041 -0.02324 -0.00100 A3 0.00016 -0.00005 0.00031 0.00039 -0.00049 A2 A3 A2 0.00899 A3 0.00013 0.00408 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00280 0.00427 0.17006 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.63324293D-08 EMin= 5.40398361D-04 Quartic linear search produced a step of 0.00596. Iteration 1 RMS(Cart)= 0.00388208 RMS(Int)= 0.00001540 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00027 0.00000 0.00000 0.00000 9.82658 R2 7.45748 -0.00011 0.00014 -0.00304 -0.00288 7.45460 R3 2.42472 -0.00000 -0.00000 -0.00000 -0.00000 2.42472 R4 2.42597 -0.00015 -0.00010 -0.00007 -0.00016 2.42581 A1 1.75445 -0.00001 0.00000 0.00055 0.00055 1.75500 A2 2.89205 -0.00004 -0.00009 0.00683 0.00675 2.89879 A3 3.13259 0.00000 0.00003 0.00058 0.00060 3.13320 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007499 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-2.210265D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.171006 -0.001019 -0.746073 2 17 0 0.156811 -0.001734 4.443583 3 1 0 0.310891 0.002311 3.169186 4 1 0 -1.451664 0.000443 -0.825244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.200000 0.000000 3 H 3.944805 1.283685 0.000000 4 H 1.283105 5.508878 4.366014 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.6102400 1.0479376 1.0443798 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.4638085985 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001177 0.000152 0.001155 Rot= 1.000000 0.000005 -0.000268 -0.000019 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671754181 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024204 0.000001258 0.000384771 2 17 -0.000026510 0.000002286 -0.000371062 3 1 0.000002328 -0.000002961 -0.000014047 4 1 -0.000000022 -0.000000584 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384771 RMS 0.000154716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259465 RMS 0.000118703 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 76 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-08 DEPred=-2.21D-08 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.38D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04770 R2 -0.03160 0.04553 R3 0.01468 0.00106 0.32952 R4 0.07299 -0.05987 0.00109 0.17222 A1 0.00009 -0.00044 0.00016 0.00022 0.00247 A2 -0.01404 0.02039 0.00039 -0.02710 -0.00103 A3 0.00080 -0.00063 0.00034 0.00201 -0.00018 A2 A3 A2 0.01022 A3 -0.00052 0.00388 ITU= 0 1 0 Eigenvalues --- 0.00057 0.00277 0.00389 0.18505 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.78266386D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.75472 0.24528 Iteration 1 RMS(Cart)= 0.00122442 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00026 -0.00000 0.00000 0.00000 9.82658 R2 7.45460 -0.00013 0.00071 0.00000 0.00070 7.45530 R3 2.42472 -0.00000 0.00000 -0.00000 -0.00000 2.42472 R4 2.42581 -0.00011 0.00004 0.00000 0.00004 2.42585 A1 1.75500 -0.00000 -0.00013 -0.00070 -0.00084 1.75416 A2 2.89879 -0.00006 -0.00165 -0.00001 -0.00166 2.89713 A3 3.13320 0.00000 -0.00015 0.00070 0.00056 3.13375 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.689682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.170945 -0.000953 -0.746491 2 17 0 0.155861 -0.001624 4.443230 3 1 0 0.311801 0.002164 3.169038 4 1 0 -1.451685 0.000413 -0.824325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.200000 0.000000 3 H 3.945177 1.283704 0.000000 4 H 1.283104 5.507390 4.365414 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.3695407 1.0479546 1.0443939 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.4639474196 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000146 0.000131 -0.000635 Rot= 1.000000 0.000003 0.000088 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671754184 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024463 0.000001180 0.000384910 2 17 -0.000024424 0.000002168 -0.000382481 3 1 0.000000264 -0.000002799 -0.000002549 4 1 -0.000000303 -0.000000549 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384910 RMS 0.000156967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262921 RMS 0.000120193 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 76 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.77D-09 DEPred=-1.69D-09 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.07D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04910 R2 -0.03287 0.04667 R3 0.01439 0.00135 0.32955 R4 0.07591 -0.06256 0.00042 0.17820 A1 0.00000 -0.00031 0.00025 0.00009 0.00250 A2 -0.01478 0.02113 0.00059 -0.02859 -0.00093 A3 -0.00127 0.00133 0.00033 -0.00306 0.00043 A2 A3 A2 0.01063 A3 0.00082 0.00190 ITU= 0 0 1 0 Eigenvalues --- 0.00052 0.00181 0.00289 0.19220 0.32956 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.54479763D-10. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.61691 -0.61691 0.00000 Iteration 1 RMS(Cart)= 0.00075305 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00026 0.00000 0.00000 -0.00000 9.82658 R2 7.45530 -0.00012 0.00043 -0.00018 0.00025 7.45556 R3 2.42472 0.00000 -0.00000 -0.00000 -0.00000 2.42472 R4 2.42585 -0.00012 0.00002 0.00000 0.00003 2.42587 A1 1.75416 -0.00000 -0.00052 -0.00007 -0.00059 1.75358 A2 2.89713 -0.00005 -0.00102 0.00040 -0.00063 2.89650 A3 3.13375 0.00000 0.00034 0.00131 0.00165 3.13541 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-2.319709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.2 -DE/DX = -0.0003 ! ! R2 R(1,3) 3.9452 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2837 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.5062 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.9935 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.5508 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00865708 RMS(Int)= 0.00803668 Iteration 2 RMS(Cart)= 0.00003485 RMS(Int)= 0.00803664 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00803664 Iteration 1 RMS(Cart)= 0.00273759 RMS(Int)= 0.00254628 Iteration 2 RMS(Cart)= 0.00086694 RMS(Int)= 0.00280851 Iteration 3 RMS(Cart)= 0.00027475 RMS(Int)= 0.00298637 Iteration 4 RMS(Cart)= 0.00008709 RMS(Int)= 0.00305024 Iteration 5 RMS(Cart)= 0.00002761 RMS(Int)= 0.00307117 Iteration 6 RMS(Cart)= 0.00000875 RMS(Int)= 0.00307788 Iteration 7 RMS(Cart)= 0.00000277 RMS(Int)= 0.00308001 Iteration 8 RMS(Cart)= 0.00000088 RMS(Int)= 0.00308068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.172044 -0.000752 -0.753799 2 17 0 0.160516 -0.001267 4.455596 3 1 0 0.309340 0.001687 3.171356 4 1 0 -1.452780 0.000332 -0.831702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.219999 0.000000 3 H 3.954564 1.292838 0.000000 4 H 1.283104 5.527952 4.373734 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.9168815 1.0399661 1.0364655 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.2900422477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000339 0.000404 0.004193 Rot= 1.000000 0.000010 -0.000387 -0.000051 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671693047 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021387 0.000000916 0.000387243 2 17 0.000587896 0.000013932 -0.005701206 3 1 -0.000609654 -0.000014420 0.005317989 4 1 0.000000371 -0.000000428 -0.000004025 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701206 RMS 0.002266659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828536 RMS 0.001741564 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04910 R2 -0.03287 0.04667 R3 0.01439 0.00135 0.32955 R4 0.07591 -0.06256 0.00042 0.17820 A1 0.00000 -0.00031 0.00025 0.00009 0.00250 A2 -0.01478 0.02113 0.00059 -0.02859 -0.00093 A3 -0.00127 0.00133 0.00033 -0.00306 0.00043 A2 A3 A2 0.01063 A3 0.00082 0.00190 ITU= 0 Eigenvalues --- 0.00052 0.00182 0.00289 0.19195 0.32956 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.56442674D-05 EMin= 5.23486864D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01856767 RMS(Int)= 0.00050113 Iteration 2 RMS(Cart)= 0.00038105 RMS(Int)= 0.00016683 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016683 Iteration 1 RMS(Cart)= 0.00005754 RMS(Int)= 0.00005254 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00005792 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00006153 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00006281 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00193 0.00000 0.00000 0.00000 9.86437 R2 7.47304 0.00155 0.00000 0.02802 0.02838 7.50142 R3 2.42472 -0.00000 0.00000 -0.00002 -0.00002 2.42470 R4 2.44311 -0.00383 0.00000 -0.01595 -0.01560 2.42751 A1 1.75358 0.00001 0.00000 0.00265 0.00265 1.75622 A2 2.90419 0.00066 0.00000 -0.02807 -0.02790 2.87629 A3 3.13543 0.00000 0.00000 -0.02978 -0.02977 3.10566 Item Value Threshold Converged? Maximum Force 0.002945 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.031905 0.001800 NO RMS Displacement 0.018519 0.001200 NO Predicted change in Energy=-4.283334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.174546 -0.004405 -0.757689 2 17 0 0.148750 -0.007678 4.452288 3 1 0 0.326223 0.010230 3.180150 4 1 0 -1.455396 0.001852 -0.833297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.220000 0.000000 3 H 3.969580 1.284582 0.000000 4 H 1.283095 5.523657 4.391127 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2366058 1.0399389 1.0364093 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.3269902657 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006438 -0.007329 -0.005927 Rot= 0.999999 -0.000183 0.000809 0.000890 Ang= -0.14 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671738898 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000029240 0.000005391 0.000364729 2 17 0.000061989 0.000017307 -0.000910339 3 1 -0.000090171 -0.000020167 0.000537785 4 1 -0.000001059 -0.000002532 0.000007825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910339 RMS 0.000324626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000498686 RMS 0.000247811 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.59D-05 DEPred=-4.28D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 5.0454D-01 1.5647D-01 Trust test= 1.07D+00 RLast= 5.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04563 R2 -0.02910 0.04260 R3 0.01441 0.00133 0.32955 R4 0.06832 -0.05430 0.00046 0.16156 A1 -0.00036 0.00005 0.00025 -0.00073 0.00251 A2 -0.01255 0.01878 0.00058 -0.02370 -0.00078 A3 -0.00098 0.00104 0.00033 -0.00242 0.00043 A2 A3 A2 0.00937 A3 0.00070 0.00190 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00186 0.00289 0.17195 0.32956 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.78895172D-07 EMin= 5.31708304D-04 Quartic linear search produced a step of 0.09757. Iteration 1 RMS(Cart)= 0.01390056 RMS(Int)= 0.00021021 Iteration 2 RMS(Cart)= 0.00009960 RMS(Int)= 0.00013509 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013509 Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00004736 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00005036 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00005144 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00005179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00042 0.00000 0.00000 0.00000 9.86437 R2 7.50142 0.00005 0.00277 -0.01265 -0.00959 7.49183 R3 2.42470 0.00000 -0.00000 0.00000 0.00000 2.42470 R4 2.42751 -0.00050 -0.00152 -0.00065 -0.00188 2.42563 A1 1.75622 -0.00002 0.00026 -0.00002 0.00024 1.75646 A2 2.87629 0.00005 -0.00272 0.02735 0.02476 2.90104 A3 3.10566 0.00001 -0.00291 0.00150 -0.00140 3.10426 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.027879 0.001800 NO RMS Displacement 0.013957 0.001200 NO Predicted change in Energy=-8.653047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.173301 -0.004575 -0.755416 2 17 0 0.160688 -0.007656 4.453887 3 1 0 0.311470 0.010195 3.179312 4 1 0 -1.453825 0.002036 -0.836331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.220000 0.000000 3 H 3.964506 1.283587 0.000000 4 H 1.283096 5.531107 4.386539 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.9356164 1.0398676 1.0363693 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.3332498188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004682 -0.000248 0.003104 Rot= 1.000000 0.000018 -0.000934 0.000013 Ang= 0.11 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671739556 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023963 0.000005446 0.000375853 2 17 -0.000033817 0.000009273 -0.000317972 3 1 0.000010910 -0.000012180 -0.000057156 4 1 -0.000001056 -0.000002538 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375853 RMS 0.000143686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239647 RMS 0.000110988 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.58D-07 DEPred=-8.65D-07 R= 7.60D-01 Trust test= 7.60D-01 RLast= 2.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04650 R2 -0.03032 0.04418 R3 0.01458 0.00116 0.32955 R4 0.07099 -0.05779 0.00087 0.16927 A1 -0.00029 -0.00005 0.00027 -0.00050 0.00251 A2 -0.01364 0.02008 0.00048 -0.02661 -0.00087 A3 -0.00010 0.00017 0.00033 -0.00041 0.00051 A2 A3 A2 0.01034 A3 0.00020 0.00186 ITU= 0 1 0 Eigenvalues --- 0.00060 0.00176 0.00301 0.18064 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.56971491D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62546 0.37454 Iteration 1 RMS(Cart)= 0.00654840 RMS(Int)= 0.00005852 Iteration 2 RMS(Cart)= 0.00003642 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00024 -0.00000 0.00000 0.00000 9.86437 R2 7.49183 -0.00014 0.00359 0.00022 0.00375 7.49558 R3 2.42470 0.00000 -0.00000 -0.00000 -0.00000 2.42470 R4 2.42563 -0.00008 0.00070 -0.00053 0.00012 2.42575 A1 1.75646 0.00000 -0.00009 -0.00384 -0.00393 1.75253 A2 2.90104 -0.00007 -0.00927 0.00051 -0.00879 2.89225 A3 3.10426 0.00001 0.00053 0.00765 0.00817 3.11243 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009390 0.001800 NO RMS Displacement 0.006555 0.001200 NO Predicted change in Energy=-6.847035D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.173072 -0.003605 -0.757478 2 17 0 0.155719 -0.006064 4.452157 3 1 0 0.316381 0.008085 3.178680 4 1 0 -1.453995 0.001584 -0.831907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.220001 0.000000 3 H 3.966490 1.283649 0.000000 4 H 1.283094 5.523818 4.383957 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.7092654 1.0399500 1.0364367 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.3339937961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000904 0.001913 -0.003120 Rot= 1.000000 0.000040 0.000450 -0.000223 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671739665 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025247 0.000004347 0.000375959 2 17 -0.000025575 0.000007709 -0.000356039 3 1 0.000002531 -0.000010007 -0.000018622 4 1 -0.000002203 -0.000002049 -0.000001298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375959 RMS 0.000149984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250922 RMS 0.000114823 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-07 DEPred=-6.85D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04713 R2 -0.03082 0.04455 R3 0.01447 0.00128 0.32956 R4 0.07204 -0.05857 0.00060 0.17091 A1 -0.00054 0.00020 0.00030 -0.00111 0.00253 A2 -0.01359 0.01997 0.00062 -0.02638 -0.00056 A3 -0.00040 0.00056 0.00020 -0.00117 0.00037 A2 A3 A2 0.01022 A3 0.00063 0.00088 ITU= 0 0 1 0 Eigenvalues --- 0.00040 0.00129 0.00277 0.18263 0.32956 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.25054703D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.65268 -1.37016 -0.28252 Iteration 1 RMS(Cart)= 0.00605798 RMS(Int)= 0.00008546 Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00005266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005266 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001830 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00025 0.00000 0.00000 -0.00000 9.86437 R2 7.49558 -0.00012 0.00349 -0.00123 0.00237 7.49795 R3 2.42470 0.00000 -0.00000 0.00001 0.00000 2.42470 R4 2.42575 -0.00010 -0.00034 0.00040 0.00018 2.42592 A1 1.75253 0.00000 -0.00642 0.00439 -0.00204 1.75050 A2 2.89225 -0.00006 -0.00753 0.00175 -0.00573 2.88652 A3 3.11243 0.00001 0.01311 0.00455 0.01766 3.13008 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009191 0.001800 NO RMS Displacement 0.006060 0.001200 NO Predicted change in Energy=-4.906499D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.173019 -0.001451 -0.758654 2 17 0 0.152540 -0.002400 4.451183 3 1 0 0.319669 0.003221 3.178379 4 1 0 -1.454158 0.000630 -0.829456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.220000 0.000000 3 H 3.967744 1.283743 0.000000 4 H 1.283095 5.519660 4.382831 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9570891 1.0399972 1.0364742 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.3340255971 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000715 0.004288 -0.001764 Rot= 1.000000 0.000099 0.000280 -0.000507 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671739756 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000025166 0.000001742 0.000375413 2 17 -0.000015474 0.000003296 -0.000412345 3 1 -0.000007919 -0.000004212 0.000038021 4 1 -0.000001773 -0.000000826 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412345 RMS 0.000161602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267951 RMS 0.000122937 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.13D-08 DEPred=-4.91D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04698 R2 -0.03079 0.04463 R3 0.01470 0.00104 0.32954 R4 0.07177 -0.05858 0.00113 0.17049 A1 0.00011 -0.00048 0.00030 0.00039 0.00265 A2 -0.01352 0.02002 0.00049 -0.02636 -0.00082 A3 0.00000 0.00006 0.00004 -0.00008 0.00012 A2 A3 A2 0.01037 A3 0.00016 0.00035 ITU= 0 0 0 1 0 Eigenvalues --- 0.00031 0.00101 0.00283 0.18267 0.32954 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.34087088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62453 -2.00000 1.40632 -0.03084 Iteration 1 RMS(Cart)= 0.00676259 RMS(Int)= 0.00006202 Iteration 2 RMS(Cart)= 0.00005826 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003352 Iteration 1 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000961 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001126 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00027 -0.00000 0.00000 0.00000 9.86437 R2 7.49795 -0.00011 -0.00397 0.00017 -0.00387 7.49408 R3 2.42470 0.00000 0.00001 -0.00000 0.00000 2.42470 R4 2.42592 -0.00014 -0.00011 -0.00001 -0.00019 2.42573 A1 1.75050 0.00000 0.00414 -0.00011 0.00402 1.75452 A2 2.88652 -0.00004 0.00927 -0.00042 0.00882 2.89534 A3 3.13008 0.00000 -0.00026 0.01034 0.01008 3.14017 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009342 0.001800 NO RMS Displacement 0.006793 0.001200 NO Predicted change in Energy=-1.101113D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.173250 -0.000223 -0.756557 2 17 0 0.157484 -0.000268 4.452955 3 1 0 0.314810 0.000387 3.178991 4 1 0 -1.454012 0.000103 -0.833936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.220000 0.000000 3 H 3.965696 1.283642 0.000000 4 H 1.283097 5.527037 4.385466 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.2064480 1.0399138 1.0364055 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.3334838139 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.76D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000894 0.002458 0.003180 Rot= 1.000000 0.000060 -0.000448 -0.000294 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671739808 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023648 0.000000218 0.000375191 2 17 -0.000027123 0.000000366 -0.000351408 3 1 0.000003804 -0.000000484 -0.000023426 4 1 -0.000000329 -0.000000100 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375191 RMS 0.000148917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249683 RMS 0.000114315 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 77 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.21D-08 DEPred=-1.10D-08 R= 4.73D+00 Trust test= 4.73D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05128 R2 -0.03494 0.04863 R3 0.01470 0.00104 0.32951 R4 0.08097 -0.06747 0.00122 0.18998 A1 0.00065 -0.00105 0.00026 0.00183 0.00263 A2 -0.01543 0.02186 0.00039 -0.03022 -0.00134 A3 -0.00047 0.00055 -0.00001 -0.00095 -0.00006 A2 A3 A2 0.01094 A3 0.00022 0.00033 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00032 0.00061 0.00292 0.20490 0.32951 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.40051056D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.94253 0.19452 -0.13704 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096308 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.86437 -0.00025 -0.00000 0.00000 -0.00000 9.86437 R2 7.49408 -0.00013 0.00055 0.00002 0.00057 7.49465 R3 2.42470 0.00000 0.00000 0.00000 0.00000 2.42470 R4 2.42573 -0.00010 0.00004 0.00003 0.00007 2.42580 A1 1.75452 0.00000 -0.00051 0.00030 -0.00021 1.75432 A2 2.89534 -0.00006 -0.00129 -0.00011 -0.00141 2.89393 A3 3.14017 0.00000 0.00184 -0.00001 0.00183 3.14200 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001549 0.001800 YES RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-1.918085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.22 -DE/DX = -0.0002 ! ! R2 R(1,3) 3.9657 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.5267 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.8906 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00866971 RMS(Int)= 0.00803192 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00803189 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00803189 Iteration 1 RMS(Cart)= 0.00273833 RMS(Int)= 0.00254183 Iteration 2 RMS(Cart)= 0.00086616 RMS(Int)= 0.00280344 Iteration 3 RMS(Cart)= 0.00027418 RMS(Int)= 0.00298066 Iteration 4 RMS(Cart)= 0.00008681 RMS(Int)= 0.00304422 Iteration 5 RMS(Cart)= 0.00002749 RMS(Int)= 0.00306503 Iteration 6 RMS(Cart)= 0.00000870 RMS(Int)= 0.00307169 Iteration 7 RMS(Cart)= 0.00000276 RMS(Int)= 0.00307380 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00307447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.174455 -0.000003 -0.763812 2 17 0 0.161871 0.000112 4.465383 3 1 0 0.312810 -0.000117 3.181446 4 1 0 -1.455194 0.000008 -0.841565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.239999 0.000000 3 H 3.975235 1.292778 0.000000 4 H 1.283097 5.547846 4.394367 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.7113604 1.0320133 1.0285636 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.1603450968 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000141 0.000440 0.004291 Rot= 1.000000 0.000010 -0.000370 -0.000054 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671679384 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020549 -0.000000050 0.000376746 2 17 0.000595105 -0.000001060 -0.005671959 3 1 -0.000616400 0.000001085 0.005299036 4 1 0.000000746 0.000000025 -0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005671959 RMS 0.002256978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003815758 RMS 0.001734866 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05128 R2 -0.03494 0.04863 R3 0.01470 0.00104 0.32951 R4 0.08097 -0.06747 0.00122 0.18998 A1 0.00065 -0.00105 0.00026 0.00183 0.00263 A2 -0.01543 0.02186 0.00039 -0.03022 -0.00134 A3 -0.00047 0.00055 -0.00001 -0.00095 -0.00006 A2 A3 A2 0.01094 A3 0.00022 0.00033 ITU= 0 Eigenvalues --- 0.00032 0.00062 0.00292 0.20466 0.32951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.89600301D-05 EMin= 3.18811906D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01971476 RMS(Int)= 0.00028847 Iteration 2 RMS(Cart)= 0.00033136 RMS(Int)= 0.00008794 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008794 Iteration 1 RMS(Cart)= 0.00003029 RMS(Int)= 0.00002802 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00003090 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00003284 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00003354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00192 0.00000 0.00000 -0.00000 9.90216 R2 7.51210 0.00154 0.00000 0.01811 0.01830 7.53041 R3 2.42470 -0.00000 0.00000 -0.00001 -0.00001 2.42469 R4 2.44300 -0.00382 0.00000 -0.01476 -0.01457 2.42843 A1 1.75432 0.00001 0.00000 0.01516 0.01516 1.76948 A2 2.90169 0.00067 0.00000 -0.00811 -0.00803 2.89366 A3 3.14200 -0.00000 0.00000 -0.05246 -0.05245 3.08954 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.027569 0.001800 NO RMS Displacement 0.019751 0.001200 NO Predicted change in Energy=-3.957382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.178103 -0.006260 -0.761700 2 17 0 0.161932 -0.010783 4.467253 3 1 0 0.318887 0.014376 3.192053 4 1 0 -1.457684 0.002667 -0.856154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.239999 0.000000 3 H 3.984921 1.285068 0.000000 4 H 1.283093 5.564350 4.420897 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.1864789 1.0317514 1.0283114 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.1910832493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.005139 -0.012542 0.003301 Rot= 0.999999 -0.000303 -0.000311 0.001505 Ang= -0.18 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671724049 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000026569 0.000007244 0.000351266 2 17 0.000083031 0.000030258 -0.001202352 3 1 -0.000111917 -0.000034180 0.000838766 4 1 0.000002318 -0.000003321 0.000012320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202352 RMS 0.000437321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702488 RMS 0.000334251 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.47D-05 DEPred=-3.96D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 5.0454D-01 1.7982D-01 Trust test= 1.13D+00 RLast= 5.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04520 R2 -0.02881 0.04245 R3 0.01464 0.00110 0.32951 R4 0.06733 -0.05370 0.00109 0.15934 A1 0.00003 -0.00042 0.00026 0.00044 0.00265 A2 -0.01245 0.01887 0.00041 -0.02355 -0.00108 A3 -0.00000 0.00008 -0.00001 0.00009 -0.00008 A2 A3 A2 0.00950 A3 0.00002 0.00034 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00061 0.00297 0.16940 0.32951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70129796D-06 EMin= 3.28638579D-04 Quartic linear search produced a step of 0.16171. Iteration 1 RMS(Cart)= 0.01437604 RMS(Int)= 0.00026714 Iteration 2 RMS(Cart)= 0.00030353 RMS(Int)= 0.00010002 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010002 Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00003197 Iteration 2 RMS(Cart)= 0.00001088 RMS(Int)= 0.00003526 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00003749 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003829 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00003855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00051 -0.00000 0.00000 0.00000 9.90216 R2 7.53041 0.00015 0.00296 -0.00416 -0.00098 7.52943 R3 2.42469 -0.00000 -0.00000 0.00000 0.00000 2.42470 R4 2.42843 -0.00070 -0.00236 -0.00067 -0.00281 2.42562 A1 1.76948 -0.00003 0.00245 -0.00836 -0.00591 1.76357 A2 2.89366 0.00008 -0.00130 0.00878 0.00758 2.90124 A3 3.08954 0.00002 -0.00848 0.05929 0.05081 3.14035 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.026533 0.001800 NO RMS Displacement 0.014415 0.001200 NO Predicted change in Energy=-1.832462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.176693 -0.000224 -0.763166 2 17 0 0.164377 -0.000209 4.465722 3 1 0 0.314056 0.000335 3.190898 4 1 0 -1.456708 0.000097 -0.852003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.240000 0.000000 3 H 3.984401 1.283582 0.000000 4 H 1.283094 5.559327 4.413688 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 308.5695296 1.0318160 1.0283772 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.2011379079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002540 0.012127 -0.002538 Rot= 0.999999 0.000297 -0.000096 -0.001450 Ang= 0.17 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671725738 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022388 0.000000182 0.000360065 2 17 -0.000031228 0.000000298 -0.000319796 3 1 0.000006505 -0.000000400 -0.000044813 4 1 0.000002336 -0.000000080 0.000004543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360065 RMS 0.000140080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236242 RMS 0.000108932 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 78 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.69D-06 DEPred=-1.83D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 5.0454D-01 1.5538D-01 Trust test= 9.22D-01 RLast= 5.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04702 R2 -0.03036 0.04372 R3 0.01447 0.00127 0.32951 R4 0.07203 -0.05780 0.00071 0.17129 A1 -0.00078 0.00040 0.00024 -0.00133 0.00254 A2 -0.01347 0.01976 0.00049 -0.02614 -0.00070 A3 -0.00008 0.00015 -0.00000 -0.00012 -0.00003 A2 A3 A2 0.01007 A3 0.00006 0.00034 ITU= 1 1 0 Eigenvalues --- 0.00034 0.00062 0.00287 0.18127 0.32951 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.34704955D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99689 0.00311 Iteration 1 RMS(Cart)= 0.00873844 RMS(Int)= 0.00005100 Iteration 2 RMS(Cart)= 0.00003263 RMS(Int)= 0.00001941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001941 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00024 -0.00000 0.00000 -0.00000 9.90216 R2 7.52943 -0.00013 0.00000 0.00436 0.00441 7.53384 R3 2.42470 -0.00000 -0.00000 -0.00000 -0.00000 2.42469 R4 2.42562 -0.00008 0.00001 0.00005 0.00010 2.42572 A1 1.76357 -0.00001 0.00002 -0.00766 -0.00764 1.75593 A2 2.90124 -0.00006 -0.00002 -0.01004 -0.01005 2.89119 A3 3.14035 0.00000 -0.00016 0.00066 0.00050 3.14085 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.014696 0.001800 NO RMS Displacement 0.008731 0.001200 NO Predicted change in Energy=-5.681294D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.175856 -0.000164 -0.766509 2 17 0 0.158164 -0.000108 4.462833 3 1 0 0.319317 0.000202 3.189354 4 1 0 -1.456592 0.000071 -0.844226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.240000 0.000000 3 H 3.986734 1.283636 0.000000 4 H 1.283092 5.547280 4.407223 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.8706766 1.0319556 1.0284970 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.2032243060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000364 0.000118 -0.005146 Rot= 1.000000 0.000003 0.000606 -0.000014 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671725810 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022798 0.000000119 0.000363546 2 17 -0.000024113 0.000000184 -0.000353292 3 1 0.000000636 -0.000000249 -0.000011260 4 1 0.000000678 -0.000000054 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363546 RMS 0.000146689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246395 RMS 0.000112606 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 78 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.19D-08 DEPred=-5.68D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04680 R2 -0.03022 0.04364 R3 0.01455 0.00119 0.32949 R4 0.07132 -0.05725 0.00093 0.16919 A1 -0.00041 0.00007 0.00018 -0.00038 0.00237 A2 -0.01324 0.01956 0.00043 -0.02550 -0.00092 A3 -0.00007 0.00012 0.00000 -0.00012 -0.00001 A2 A3 A2 0.00987 A3 0.00007 0.00034 ITU= 0 1 1 0 Eigenvalues --- 0.00034 0.00051 0.00277 0.17965 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.87777196D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02439 -0.00878 -0.01562 Iteration 1 RMS(Cart)= 0.00065804 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.90216 -0.00025 0.00000 0.00000 -0.00000 9.90216 R2 7.53384 -0.00012 0.00009 -0.00022 -0.00013 7.53371 R3 2.42469 -0.00000 -0.00000 -0.00000 -0.00000 2.42469 R4 2.42572 -0.00011 -0.00004 0.00007 0.00003 2.42575 A1 1.75593 -0.00000 -0.00028 -0.00056 -0.00084 1.75509 A2 2.89119 -0.00005 -0.00013 0.00033 0.00020 2.89139 A3 3.14085 0.00000 0.00081 -0.00011 0.00069 3.14154 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000658 0.001200 YES Predicted change in Energy=-1.284518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.24 -DE/DX = -0.0002 ! ! R2 R(1,3) 3.9867 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.6074 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.653 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 179.9576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00868256 RMS(Int)= 0.00802742 Iteration 2 RMS(Cart)= 0.00003545 RMS(Int)= 0.00802738 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00802738 Iteration 1 RMS(Cart)= 0.00273898 RMS(Int)= 0.00253731 Iteration 2 RMS(Cart)= 0.00086534 RMS(Int)= 0.00279830 Iteration 3 RMS(Cart)= 0.00027360 RMS(Int)= 0.00297488 Iteration 4 RMS(Cart)= 0.00008653 RMS(Int)= 0.00303814 Iteration 5 RMS(Cart)= 0.00002737 RMS(Int)= 0.00305882 Iteration 6 RMS(Cart)= 0.00000866 RMS(Int)= 0.00306542 Iteration 7 RMS(Cart)= 0.00000274 RMS(Int)= 0.00306752 Iteration 8 RMS(Cart)= 0.00000087 RMS(Int)= 0.00306818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.176861 -0.000081 -0.773804 2 17 0 0.163234 0.000037 4.475189 3 1 0 0.316257 0.000010 3.191541 4 1 0 -1.457598 0.000034 -0.851474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.259999 0.000000 3 H 3.995889 1.292736 0.000000 4 H 1.283090 5.567803 4.415035 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.5091693 1.0241505 1.0207510 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.0315640470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000605 0.000168 0.004189 Rot= 1.000000 0.000004 -0.000411 -0.000020 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671665916 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020077 0.000000019 0.000366650 2 17 0.000603280 -0.000000107 -0.005652603 3 1 -0.000624146 0.000000095 0.005289590 4 1 0.000000789 -0.000000007 -0.000003636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652603 RMS 0.002251296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003809767 RMS 0.001731255 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04680 R2 -0.03022 0.04364 R3 0.01455 0.00119 0.32949 R4 0.07132 -0.05725 0.00093 0.16919 A1 -0.00041 0.00007 0.00018 -0.00038 0.00237 A2 -0.01324 0.01956 0.00043 -0.02550 -0.00092 A3 -0.00007 0.00012 0.00000 -0.00012 -0.00001 A2 A3 A2 0.00987 A3 0.00007 0.00034 ITU= 0 Eigenvalues --- 0.00034 0.00051 0.00277 0.17937 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.75800969D-05 EMin= 3.41137738D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00863211 RMS(Int)= 0.00006478 Iteration 2 RMS(Cart)= 0.00006063 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001921 Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00191 0.00000 0.00000 0.00000 9.93996 R2 7.55114 0.00154 0.00000 0.02090 0.02094 7.57208 R3 2.42469 -0.00000 0.00000 -0.00002 -0.00002 2.42467 R4 2.44292 -0.00381 0.00000 -0.01643 -0.01639 2.42653 A1 1.75509 0.00001 0.00000 -0.00346 -0.00346 1.75163 A2 2.89922 0.00068 0.00000 -0.01058 -0.01056 2.88866 A3 3.14154 0.00000 0.00000 -0.00898 -0.00898 3.13256 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001616 0.000300 NO Maximum Displacement 0.011660 0.001800 NO RMS Displacement 0.008612 0.001200 NO Predicted change in Energy=-4.382024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.177350 -0.001165 -0.777984 2 17 0 0.158518 -0.001850 4.471281 3 1 0 0.322297 0.002516 3.197712 4 1 0 -1.458433 0.000499 -0.849557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.260000 0.000000 3 H 4.006971 1.284064 0.000000 4 H 1.283082 5.561102 4.421695 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.2557204 1.0241711 1.0207576 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.0741424298 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001906 -0.002175 -0.006740 Rot= 1.000000 -0.000052 0.000360 0.000260 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671712046 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022223 0.000001312 0.000359529 2 17 0.000009527 0.000003220 -0.000614332 3 1 -0.000030398 -0.000003900 0.000258313 4 1 -0.000001353 -0.000000633 -0.000003510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614332 RMS 0.000218887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325154 RMS 0.000165585 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.61D-05 DEPred=-4.38D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0562D-02 Trust test= 1.05D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04530 R2 -0.02882 0.04236 R3 0.01458 0.00116 0.32949 R4 0.06785 -0.05403 0.00099 0.16119 A1 -0.00025 -0.00009 0.00018 -0.00000 0.00236 A2 -0.01265 0.01902 0.00042 -0.02413 -0.00099 A3 -0.00000 0.00006 0.00000 0.00003 -0.00001 A2 A3 A2 0.00964 A3 0.00004 0.00034 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00051 0.00277 0.17118 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.83061302D-08 EMin= 3.41240618D-04 Quartic linear search produced a step of 0.05004. Iteration 1 RMS(Cart)= 0.00623168 RMS(Int)= 0.00003586 Iteration 2 RMS(Cart)= 0.00004229 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00033 0.00000 0.00000 0.00000 9.93996 R2 7.57208 -0.00003 0.00105 -0.00243 -0.00137 7.57071 R3 2.42467 0.00000 -0.00000 0.00000 0.00000 2.42468 R4 2.42653 -0.00029 -0.00082 -0.00005 -0.00085 2.42568 A1 1.75163 0.00001 -0.00017 0.00591 0.00574 1.75737 A2 2.88866 -0.00002 -0.00053 0.00530 0.00478 2.89344 A3 3.13256 0.00000 -0.00045 0.01141 0.01096 3.14352 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.010689 0.001800 NO RMS Displacement 0.006261 0.001200 NO Predicted change in Energy=-1.354353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.178127 0.000160 -0.775831 2 17 0 0.161901 0.000450 4.473167 3 1 0 0.320010 -0.000531 3.199328 4 1 0 -1.458752 -0.000078 -0.855213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.260000 0.000000 3 H 4.006248 1.283614 0.000000 4 H 1.283084 5.569394 4.427561 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.2225370 1.0240720 1.0206697 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.0744287027 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000240 0.002658 0.003339 Rot= 1.000000 0.000064 -0.000355 -0.000314 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671712173 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022306 -0.000000261 0.000355415 2 17 -0.000025864 -0.000000500 -0.000345644 3 1 0.000003533 0.000000634 -0.000009807 4 1 0.000000025 0.000000127 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355415 RMS 0.000143488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241159 RMS 0.000110247 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 79 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-07 DEPred=-1.35D-07 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04633 R2 -0.03002 0.04372 R3 0.01457 0.00118 0.32949 R4 0.07058 -0.05713 0.00096 0.16826 A1 -0.00018 -0.00014 0.00018 0.00011 0.00234 A2 -0.01364 0.02008 0.00043 -0.02654 -0.00097 A3 0.00011 -0.00004 0.00000 0.00026 -0.00003 A2 A3 A2 0.01032 A3 0.00001 0.00033 ITU= 0 1 0 Eigenvalues --- 0.00033 0.00054 0.00272 0.17962 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.39726451D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.66911 0.33089 Iteration 1 RMS(Cart)= 0.00372997 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00024 -0.00000 0.00000 -0.00000 9.93996 R2 7.57071 -0.00011 0.00045 0.00202 0.00248 7.57319 R3 2.42468 -0.00000 -0.00000 -0.00000 -0.00000 2.42468 R4 2.42568 -0.00010 0.00028 -0.00026 0.00003 2.42571 A1 1.75737 0.00000 -0.00190 -0.00024 -0.00214 1.75523 A2 2.89344 -0.00006 -0.00158 -0.00389 -0.00547 2.88797 A3 3.14352 -0.00000 -0.00363 0.00205 -0.00158 3.14195 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005782 0.001800 NO RMS Displacement 0.003727 0.001200 NO Predicted change in Energy=-8.876950D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.178044 -0.000030 -0.777029 2 17 0 0.158897 0.000123 4.472168 3 1 0 0.323069 -0.000098 3.199079 4 1 0 -1.458890 0.000006 -0.852766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.260000 0.000000 3 H 4.007561 1.283631 0.000000 4 H 1.283083 5.565264 4.426378 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.4662654 1.0241167 1.0207058 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 47.0748354813 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000637 -0.000381 -0.001806 Rot= 1.000000 -0.000009 0.000265 0.000045 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671712183 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022844 -0.000000039 0.000355124 2 17 -0.000022156 -0.000000100 -0.000356163 3 1 -0.000000380 0.000000118 0.000001044 4 1 -0.000000308 0.000000021 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356163 RMS 0.000145482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243963 RMS 0.000111411 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 79 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-08 DEPred=-8.88D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.56D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04603 R2 -0.02967 0.04332 R3 0.01460 0.00115 0.32949 R4 0.06998 -0.05642 0.00101 0.16693 A1 -0.00015 -0.00016 0.00017 0.00011 0.00232 A2 -0.01353 0.01996 0.00045 -0.02618 -0.00093 A3 0.00005 0.00002 0.00000 0.00014 -0.00004 A2 A3 A2 0.01021 A3 0.00001 0.00032 ITU= 0 0 1 0 Eigenvalues --- 0.00032 0.00050 0.00265 0.17811 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00592902D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73827 0.20797 0.05375 Iteration 1 RMS(Cart)= 0.00079559 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00024 -0.00000 0.00000 0.00000 9.93996 R2 7.57319 -0.00011 -0.00058 0.00006 -0.00052 7.57267 R3 2.42468 0.00000 0.00000 0.00000 0.00000 2.42468 R4 2.42571 -0.00011 0.00004 -0.00004 -0.00000 2.42571 A1 1.75523 0.00000 0.00025 0.00025 0.00050 1.75573 A2 2.88797 -0.00005 0.00117 -0.00004 0.00113 2.88911 A3 3.14195 -0.00000 -0.00018 -0.00010 -0.00028 3.14166 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-9.548674D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.26 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.0076 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.5672 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.4688 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869385 RMS(Int)= 0.00802293 Iteration 2 RMS(Cart)= 0.00003573 RMS(Int)= 0.00802289 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00802289 Iteration 1 RMS(Cart)= 0.00273930 RMS(Int)= 0.00253296 Iteration 2 RMS(Cart)= 0.00086451 RMS(Int)= 0.00279336 Iteration 3 RMS(Cart)= 0.00027305 RMS(Int)= 0.00296935 Iteration 4 RMS(Cart)= 0.00008626 RMS(Int)= 0.00303231 Iteration 5 RMS(Cart)= 0.00002725 RMS(Int)= 0.00305287 Iteration 6 RMS(Cart)= 0.00000861 RMS(Int)= 0.00305943 Iteration 7 RMS(Cart)= 0.00000272 RMS(Int)= 0.00306151 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00306217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.179233 -0.000064 -0.783813 2 17 0 0.164693 0.000063 4.484973 3 1 0 0.319548 -0.000019 3.201589 4 1 0 -1.459975 0.000020 -0.861297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.279999 0.000000 3 H 4.016493 1.292693 0.000000 4 H 1.283083 5.587679 4.435510 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.3209494 1.0163785 1.0130282 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.9038562061 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000546 -0.000069 0.004984 Rot= 1.000000 -0.000002 -0.000486 0.000008 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671652824 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019663 0.000000002 0.000357283 2 17 0.000610048 -0.000000366 -0.005632333 3 1 -0.000630409 0.000000362 0.005278738 4 1 0.000000699 0.000000001 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005632333 RMS 0.002245103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003802576 RMS 0.001727177 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04603 R2 -0.02967 0.04332 R3 0.01460 0.00115 0.32949 R4 0.06998 -0.05642 0.00101 0.16693 A1 -0.00015 -0.00016 0.00017 0.00011 0.00232 A2 -0.01353 0.01996 0.00045 -0.02618 -0.00093 A3 0.00005 0.00002 0.00000 0.00014 -0.00004 A2 A3 A2 0.01021 A3 0.00001 0.00032 ITU= 0 Eigenvalues --- 0.00032 0.00050 0.00266 0.17779 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.90647523D-05 EMin= 3.16818210D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01809314 RMS(Int)= 0.00030827 Iteration 2 RMS(Cart)= 0.00021849 RMS(Int)= 0.00015109 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015109 Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00004741 Iteration 2 RMS(Cart)= 0.00001631 RMS(Int)= 0.00005225 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00005549 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00005663 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00005699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00189 0.00000 0.00000 0.00000 9.97775 R2 7.59007 0.00154 0.00000 0.02958 0.02991 7.61998 R3 2.42468 -0.00000 0.00000 -0.00001 -0.00001 2.42467 R4 2.44284 -0.00380 0.00000 -0.01671 -0.01639 2.42645 A1 1.75573 0.00001 0.00000 -0.00472 -0.00472 1.75101 A2 2.89701 0.00068 0.00000 -0.02913 -0.02897 2.86804 A3 3.14166 -0.00000 0.00000 0.00484 0.00484 3.14650 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.032015 0.001800 NO RMS Displacement 0.017956 0.001200 NO Predicted change in Energy=-4.454213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.180539 0.000537 -0.790235 2 17 0 0.150989 0.001109 4.479346 3 1 0 0.336489 -0.001407 3.208798 4 1 0 -1.461907 -0.000240 -0.856457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.280000 0.000000 3 H 4.032318 1.284020 0.000000 4 H 1.283077 5.574246 4.445281 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9492657 1.0164581 1.0130703 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.9457166260 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.005324 0.001208 -0.009958 Rot= 0.999999 0.000029 0.001063 -0.000144 Ang= 0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671698656 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023469 -0.000000702 0.000343248 2 17 0.000022333 -0.000001734 -0.000594450 3 1 -0.000045897 0.000002088 0.000249528 4 1 0.000000095 0.000000348 0.000001674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594450 RMS 0.000211467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312425 RMS 0.000160486 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.58D-05 DEPred=-4.45D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 5.0454D-01 1.3576D-01 Trust test= 1.03D+00 RLast= 4.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04489 R2 -0.02830 0.04172 R3 0.01460 0.00115 0.32949 R4 0.06715 -0.05307 0.00102 0.15999 A1 -0.00021 -0.00010 0.00017 -0.00002 0.00232 A2 -0.01255 0.01888 0.00045 -0.02388 -0.00091 A3 0.00001 0.00005 0.00000 0.00006 -0.00004 A2 A3 A2 0.00957 A3 0.00003 0.00032 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00052 0.00265 0.17007 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.13252014D-07 EMin= 3.16733408D-04 Quartic linear search produced a step of 0.04422. Iteration 1 RMS(Cart)= 0.01406115 RMS(Int)= 0.00017969 Iteration 2 RMS(Cart)= 0.00009595 RMS(Int)= 0.00010101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010101 Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00003198 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00003526 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00003748 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00003827 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00031 0.00000 0.00000 0.00000 9.97775 R2 7.61998 -0.00003 0.00132 -0.01119 -0.00965 7.61033 R3 2.42467 -0.00000 -0.00000 0.00000 0.00000 2.42467 R4 2.42645 -0.00029 -0.00072 -0.00048 -0.00098 2.42546 A1 1.75101 -0.00000 -0.00021 0.00668 0.00647 1.75748 A2 2.86804 0.00000 -0.00128 0.02323 0.02205 2.89009 A3 3.14650 -0.00000 0.00021 -0.00343 -0.00321 3.14329 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.023719 0.001800 NO RMS Displacement 0.014114 0.001200 NO Predicted change in Energy=-3.232803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.180481 0.000136 -0.786133 2 17 0 0.162740 0.000401 4.482700 3 1 0 0.323938 -0.000469 3.209363 4 1 0 -1.461165 -0.000068 -0.864478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.280000 0.000000 3 H 4.027211 1.283499 0.000000 4 H 1.283079 5.588325 4.447783 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.8673585 1.0163103 1.0129555 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.9472484884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003064 -0.000810 0.006098 Rot= 0.999999 -0.000020 -0.001003 0.000096 Ang= -0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671698895 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020598 -0.000000225 0.000346342 2 17 -0.000031964 -0.000000392 -0.000282413 3 1 0.000010148 0.000000506 -0.000063851 4 1 0.000001218 0.000000110 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346342 RMS 0.000130811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218102 RMS 0.000101338 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 80 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-07 DEPred=-3.23D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04870 R2 -0.03313 0.04752 R3 0.01448 0.00127 0.32949 R4 0.07570 -0.06407 0.00073 0.17910 A1 -0.00019 -0.00017 0.00017 0.00002 0.00231 A2 -0.01535 0.02232 0.00053 -0.03020 -0.00094 A3 -0.00000 0.00006 -0.00000 0.00001 -0.00004 A2 A3 A2 0.01157 A3 0.00004 0.00032 ITU= 0 1 0 Eigenvalues --- 0.00032 0.00055 0.00266 0.19583 0.32950 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.59717927D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82234 0.17766 Iteration 1 RMS(Cart)= 0.00274621 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00022 -0.00000 0.00000 0.00000 9.97775 R2 7.61033 -0.00013 0.00171 0.00008 0.00177 7.61210 R3 2.42467 -0.00000 -0.00000 -0.00000 -0.00000 2.42466 R4 2.42546 -0.00006 0.00017 0.00002 0.00017 2.42563 A1 1.75748 0.00000 -0.00115 -0.00021 -0.00136 1.75611 A2 2.89009 -0.00006 -0.00392 -0.00023 -0.00416 2.88593 A3 3.14329 -0.00000 0.00057 -0.00221 -0.00164 3.14165 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004450 0.001800 NO RMS Displacement 0.002749 0.001200 NO Predicted change in Energy=-1.080935D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.180462 -0.000063 -0.786946 2 17 0 0.160494 0.000059 4.482034 3 1 0 0.326293 -0.000017 3.209199 4 1 0 -1.461293 0.000020 -0.862835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.280000 0.000000 3 H 4.028147 1.283589 0.000000 4 H 1.283077 5.585500 4.447124 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3089391 1.0163403 1.0129792 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.9470820227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.77D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000542 -0.000398 -0.001212 Rot= 1.000000 -0.000009 0.000194 0.000047 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671698908 A.U. after 6 cycles NFock= 6 Conv=0.10D-07 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022180 0.000000002 0.000345976 2 17 -0.000023331 -0.000000023 -0.000336045 3 1 0.000001244 0.000000020 -0.000009999 4 1 -0.000000093 0.000000001 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345976 RMS 0.000139572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234459 RMS 0.000107081 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 80 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-08 DEPred=-1.08D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.00D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04864 R2 -0.03175 0.04471 R3 0.01460 0.00107 0.32949 R4 0.07566 -0.06108 0.00099 0.17919 A1 -0.00019 -0.00017 0.00017 -0.00000 0.00231 A2 -0.01433 0.02058 0.00043 -0.02791 -0.00092 A3 0.00006 -0.00004 -0.00001 0.00015 -0.00004 A2 A3 A2 0.01048 A3 -0.00001 0.00031 ITU= 0 0 1 0 Eigenvalues --- 0.00031 0.00051 0.00263 0.19071 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.09362107D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00967 0.01037 -0.02004 Iteration 1 RMS(Cart)= 0.00025967 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00023 0.00000 0.00000 -0.00000 9.97775 R2 7.61210 -0.00011 -0.00018 -0.00003 -0.00021 7.61189 R3 2.42466 -0.00000 0.00000 -0.00000 -0.00000 2.42466 R4 2.42563 -0.00010 -0.00002 0.00005 0.00003 2.42566 A1 1.75611 0.00000 0.00012 0.00004 0.00016 1.75627 A2 2.88593 -0.00005 0.00040 -0.00003 0.00038 2.88630 A3 3.14165 -0.00000 -0.00008 -0.00000 -0.00008 3.14157 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-5.558681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.28 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.0281 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.6179 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.3513 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870746 RMS(Int)= 0.00801734 Iteration 2 RMS(Cart)= 0.00003603 RMS(Int)= 0.00801730 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00801730 Iteration 1 RMS(Cart)= 0.00274035 RMS(Int)= 0.00252828 Iteration 2 RMS(Cart)= 0.00086370 RMS(Int)= 0.00278803 Iteration 3 RMS(Cart)= 0.00027244 RMS(Int)= 0.00296333 Iteration 4 RMS(Cart)= 0.00008596 RMS(Int)= 0.00302595 Iteration 5 RMS(Cart)= 0.00002712 RMS(Int)= 0.00304638 Iteration 6 RMS(Cart)= 0.00000856 RMS(Int)= 0.00305289 Iteration 7 RMS(Cart)= 0.00000270 RMS(Int)= 0.00305495 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00305560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.181629 -0.000073 -0.793899 2 17 0 0.165900 0.000042 4.494694 3 1 0 0.323148 0.000006 3.211646 4 1 0 -1.462388 0.000025 -0.870989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.299999 0.000000 3 H 4.037227 1.292647 0.000000 4 H 1.283077 5.607305 4.456013 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.0686212 1.0086969 1.0053942 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.7771501357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000496 -0.000020 0.004725 Rot= 1.000000 -0.000000 -0.000448 0.000002 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671640102 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019295 0.000000014 0.000348284 2 17 0.000619185 -0.000000150 -0.005610628 3 1 -0.000639148 0.000000140 0.005266002 4 1 0.000000669 -0.000000005 -0.000003657 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610628 RMS 0.002238368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795101 RMS 0.001722836 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04864 R2 -0.03175 0.04471 R3 0.01460 0.00107 0.32949 R4 0.07566 -0.06108 0.00099 0.17919 A1 -0.00019 -0.00017 0.00017 -0.00000 0.00231 A2 -0.01433 0.02058 0.00043 -0.02791 -0.00092 A3 0.00006 -0.00004 -0.00001 0.00015 -0.00004 A2 A3 A2 0.01048 A3 -0.00001 0.00031 ITU= 0 Eigenvalues --- 0.00031 0.00051 0.00264 0.19039 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.22441751D-05 EMin= 3.12412396D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00807616 RMS(Int)= 0.00004765 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001541 Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.01555 -0.00188 0.00000 0.00000 0.00000 10.01555 R2 7.62925 0.00153 0.00000 0.01961 0.01964 7.64889 R3 2.42466 -0.00000 0.00000 -0.00001 -0.00001 2.42466 R4 2.44275 -0.00380 0.00000 -0.01548 -0.01545 2.42730 A1 1.75627 0.00001 0.00000 0.00162 0.00162 1.75789 A2 2.89428 0.00069 0.00000 -0.00958 -0.00956 2.88472 A3 3.14157 0.00000 0.00000 0.00800 0.00800 3.14957 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.013569 0.001800 NO RMS Displacement 0.008067 0.001200 NO Predicted change in Energy=-4.114743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.182926 0.000898 -0.796278 2 17 0 0.162543 0.001727 4.492450 3 1 0 0.329084 -0.002227 3.218827 4 1 0 -1.463669 -0.000398 -0.873548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.300000 0.000000 3 H 4.047621 1.284472 0.000000 4 H 1.283073 5.607005 4.467829 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.2945066 1.0086434 1.0053328 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.8155163905 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002704 0.001951 -0.003856 Rot= 1.000000 0.000046 0.000176 -0.000230 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671685511 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020584 -0.000001083 0.000337306 2 17 0.000047224 -0.000003622 -0.000865710 3 1 -0.000069160 0.000004175 0.000527702 4 1 0.000001353 0.000000531 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865710 RMS 0.000309458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475685 RMS 0.000235256 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-05 DEPred=-4.11D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.3924D-02 Trust test= 1.10D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04508 R2 -0.02864 0.04204 R3 0.01457 0.00110 0.32949 R4 0.06769 -0.05410 0.00093 0.16131 A1 -0.00022 -0.00014 0.00017 -0.00007 0.00231 A2 -0.01286 0.01930 0.00044 -0.02461 -0.00091 A3 -0.00000 0.00002 -0.00001 0.00001 -0.00004 A2 A3 A2 0.00988 A3 0.00001 0.00031 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00051 0.00263 0.17167 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26928371D-07 EMin= 3.12680715D-04 Quartic linear search produced a step of 0.10860. Iteration 1 RMS(Cart)= 0.00609877 RMS(Int)= 0.00005622 Iteration 2 RMS(Cart)= 0.00006222 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.01555 -0.00040 0.00000 0.00000 -0.00000 10.01555 R2 7.64889 0.00006 0.00213 -0.00415 -0.00197 7.64692 R3 2.42466 -0.00000 -0.00000 -0.00000 -0.00000 2.42465 R4 2.42730 -0.00048 -0.00168 -0.00008 -0.00171 2.42559 A1 1.75789 -0.00000 0.00018 0.00182 0.00199 1.75988 A2 2.88472 0.00003 -0.00104 0.00888 0.00786 2.89259 A3 3.14957 -0.00000 0.00087 -0.01439 -0.01352 3.13605 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.008515 0.001800 NO RMS Displacement 0.006139 0.001200 NO Predicted change in Energy=-4.551726D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.182908 -0.000737 -0.795102 2 17 0 0.166766 -0.001108 4.493350 3 1 0 0.324578 0.001522 3.219526 4 1 0 -1.463405 0.000322 -0.876323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.300000 0.000000 3 H 4.046577 1.283565 0.000000 4 H 1.283070 5.611671 4.469102 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.3267271 1.0085910 1.0052918 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.8196835690 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001096 -0.003285 0.001689 Rot= 1.000000 -0.000077 -0.000360 0.000385 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671685932 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021099 0.000000757 0.000338331 2 17 -0.000026964 0.000001336 -0.000326104 3 1 0.000005822 -0.000001728 -0.000011886 4 1 0.000000044 -0.000000365 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338331 RMS 0.000136065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229070 RMS 0.000104773 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 81 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.21D-07 DEPred=-4.55D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04563 R2 -0.02913 0.04248 R3 0.01457 0.00110 0.32949 R4 0.06939 -0.05568 0.00093 0.16624 A1 -0.00013 -0.00022 0.00017 0.00013 0.00231 A2 -0.01350 0.01992 0.00044 -0.02630 -0.00096 A3 -0.00005 0.00007 -0.00001 -0.00009 -0.00004 A2 A3 A2 0.01038 A3 0.00003 0.00031 ITU= 0 1 0 Eigenvalues --- 0.00031 0.00053 0.00264 0.17665 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.26553105D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.37608 0.62392 Iteration 1 RMS(Cart)= 0.00661882 RMS(Int)= 0.00004278 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.01555 -0.00023 0.00000 0.00000 0.00000 10.01555 R2 7.64692 -0.00011 0.00123 0.00337 0.00462 7.65154 R3 2.42465 -0.00000 0.00000 -0.00000 -0.00000 2.42465 R4 2.42559 -0.00010 0.00107 -0.00105 0.00004 2.42562 A1 1.75988 0.00000 -0.00124 -0.00198 -0.00322 1.75666 A2 2.89259 -0.00006 -0.00491 -0.00510 -0.00999 2.88259 A3 3.13605 0.00000 0.00844 -0.00360 0.00484 3.14089 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010713 0.001800 NO RMS Displacement 0.006611 0.001200 NO Predicted change in Energy=-3.113619D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.182880 -0.000151 -0.797084 2 17 0 0.161397 -0.000105 4.491722 3 1 0 0.330248 0.000196 3.219292 4 1 0 -1.463733 0.000060 -0.872478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.300000 0.000000 3 H 4.049022 1.283584 0.000000 4 H 1.283070 5.604970 4.467768 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9828046 1.0086603 1.0053462 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.8201895986 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001329 0.001173 -0.002963 Rot= 1.000000 0.000027 0.000461 -0.000137 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671685967 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021948 0.000000106 0.000337136 2 17 -0.000021012 0.000000166 -0.000338398 3 1 -0.000000779 -0.000000223 0.000001016 4 1 -0.000000157 -0.000000050 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338398 RMS 0.000138172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231984 RMS 0.000105878 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 81 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-08 DEPred=-3.11D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04542 R2 -0.02894 0.04230 R3 0.01457 0.00110 0.32949 R4 0.06896 -0.05527 0.00093 0.16529 A1 -0.00020 -0.00016 0.00017 -0.00000 0.00232 A2 -0.01338 0.01978 0.00044 -0.02597 -0.00096 A3 -0.00003 0.00005 -0.00001 -0.00005 -0.00004 A2 A3 A2 0.01026 A3 0.00005 0.00030 ITU= 0 0 1 0 Eigenvalues --- 0.00030 0.00048 0.00267 0.17590 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.17605385D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.70382 0.15965 0.13653 Iteration 1 RMS(Cart)= 0.00130187 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.01555 -0.00023 -0.00000 0.00000 0.00000 10.01555 R2 7.65154 -0.00011 -0.00110 0.00016 -0.00094 7.65060 R3 2.42465 -0.00000 0.00000 -0.00000 0.00000 2.42465 R4 2.42562 -0.00011 0.00022 -0.00023 -0.00001 2.42561 A1 1.75666 -0.00000 0.00068 -0.00006 0.00063 1.75729 A2 2.88259 -0.00005 0.00189 0.00013 0.00201 2.88460 A3 3.14089 0.00000 0.00041 0.00007 0.00048 3.14137 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002158 0.001800 NO RMS Displacement 0.001302 0.001200 NO Predicted change in Energy=-2.506620D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.3 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.049 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.6493 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.1604 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9597 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00871640 RMS(Int)= 0.00801407 Iteration 2 RMS(Cart)= 0.00003626 RMS(Int)= 0.00801403 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00801403 Iteration 1 RMS(Cart)= 0.00274017 RMS(Int)= 0.00252455 Iteration 2 RMS(Cart)= 0.00086290 RMS(Int)= 0.00278380 Iteration 3 RMS(Cart)= 0.00027195 RMS(Int)= 0.00295860 Iteration 4 RMS(Cart)= 0.00008573 RMS(Int)= 0.00302099 Iteration 5 RMS(Cart)= 0.00002703 RMS(Int)= 0.00304132 Iteration 6 RMS(Cart)= 0.00000852 RMS(Int)= 0.00304780 Iteration 7 RMS(Cart)= 0.00000269 RMS(Int)= 0.00304984 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00305049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.184040 -0.000092 -0.803731 2 17 0 0.167695 -0.000003 4.504628 3 1 0 0.326145 0.000061 3.221769 4 1 0 -1.464768 0.000033 -0.881213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.319999 0.000000 3 H 4.057701 1.292607 0.000000 4 H 1.283070 5.627807 4.476810 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.9676307 1.0010927 0.9978386 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.6512841679 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000751 0.000119 0.005176 Rot= 1.000000 0.000003 -0.000521 -0.000014 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671627650 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018918 0.000000040 0.000339776 2 17 0.000623227 0.000000308 -0.005592167 3 1 -0.000642807 -0.000000331 0.005255990 4 1 0.000000662 -0.000000018 -0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005592167 RMS 0.002232622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003787987 RMS 0.001718960 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04542 R2 -0.02894 0.04230 R3 0.01457 0.00110 0.32949 R4 0.06896 -0.05527 0.00093 0.16529 A1 -0.00020 -0.00016 0.00017 -0.00000 0.00232 A2 -0.01338 0.01978 0.00044 -0.02597 -0.00096 A3 -0.00003 0.00005 -0.00001 -0.00005 -0.00004 A2 A3 A2 0.01026 A3 0.00005 0.00030 ITU= 0 Eigenvalues --- 0.00030 0.00048 0.00268 0.17554 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.95128135D-05 EMin= 2.97753375D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01549081 RMS(Int)= 0.00021709 Iteration 2 RMS(Cart)= 0.00016210 RMS(Int)= 0.00010399 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010399 Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00003604 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00003827 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00003905 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00003931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00187 0.00000 0.00000 0.00000 10.05334 R2 7.66794 0.00153 0.00000 0.02783 0.02805 7.69600 R3 2.42465 -0.00000 0.00000 -0.00001 -0.00001 2.42464 R4 2.44267 -0.00379 0.00000 -0.01687 -0.01665 2.42603 A1 1.75729 0.00001 0.00000 -0.00425 -0.00425 1.75304 A2 2.89264 0.00070 0.00000 -0.02443 -0.02431 2.86832 A3 3.14137 0.00000 0.00000 -0.00287 -0.00287 3.13850 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.026861 0.001800 NO RMS Displacement 0.015390 0.001200 NO Predicted change in Energy=-4.478200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.185178 -0.000449 -0.809578 2 17 0 0.156301 -0.000621 4.499451 3 1 0 0.340359 0.000880 3.228917 4 1 0 -1.466450 0.000189 -0.877339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.320000 0.000000 3 H 4.072546 1.283798 0.000000 4 H 1.283063 5.616333 4.486189 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.1161561 1.0011510 0.9978660 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.6940121482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.004553 -0.000717 -0.009123 Rot= 1.000000 -0.000017 0.000872 0.000084 Ang= -0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671673235 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022438 0.000000438 0.000328152 2 17 0.000004822 0.000000904 -0.000472013 3 1 -0.000026792 -0.000001125 0.000143352 4 1 -0.000000468 -0.000000218 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472013 RMS 0.000171337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269206 RMS 0.000129927 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.56D-05 DEPred=-4.48D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2302D-01 Trust test= 1.02D+00 RLast= 4.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04485 R2 -0.02833 0.04164 R3 0.01458 0.00109 0.32949 R4 0.06737 -0.05359 0.00096 0.16105 A1 -0.00021 -0.00015 0.00017 -0.00002 0.00232 A2 -0.01287 0.01926 0.00043 -0.02469 -0.00096 A3 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 A2 A3 A2 0.00992 A3 0.00004 0.00030 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00049 0.00267 0.17161 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.02815849D-07 EMin= 2.97782856D-04 Quartic linear search produced a step of 0.02510. Iteration 1 RMS(Cart)= 0.01085366 RMS(Int)= 0.00010084 Iteration 2 RMS(Cart)= 0.00005538 RMS(Int)= 0.00005457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005457 Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00001902 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00002021 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00027 0.00000 0.00000 -0.00000 10.05334 R2 7.69600 -0.00006 0.00070 -0.00823 -0.00741 7.68859 R3 2.42464 0.00000 -0.00000 0.00000 0.00000 2.42464 R4 2.42603 -0.00020 -0.00042 -0.00027 -0.00058 2.42545 A1 1.75304 -0.00000 -0.00011 0.00598 0.00588 1.75891 A2 2.86832 -0.00002 -0.00061 0.01691 0.01636 2.88468 A3 3.13850 0.00000 -0.00007 0.00221 0.00214 3.14064 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.017427 0.001800 NO RMS Displacement 0.010884 0.001200 NO Predicted change in Energy=-1.299504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.185315 -0.000181 -0.806173 2 17 0 0.165217 -0.000155 4.502266 3 1 0 0.331137 0.000265 3.229543 4 1 0 -1.466006 0.000071 -0.884185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.320000 0.000000 3 H 4.068627 1.283493 0.000000 4 H 1.283065 5.628032 4.489151 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3846995 1.0010299 0.9977700 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.6943910461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002109 0.000539 0.005097 Rot= 1.000000 0.000013 -0.000770 -0.000063 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671673339 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020514 0.000000136 0.000329327 2 17 -0.000027901 0.000000209 -0.000288687 3 1 0.000006745 -0.000000280 -0.000040737 4 1 0.000000642 -0.000000065 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329327 RMS 0.000127378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213952 RMS 0.000098388 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 82 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-07 DEPred=-1.30D-07 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04876 R2 -0.03309 0.04720 R3 0.01447 0.00122 0.32949 R4 0.07615 -0.06444 0.00069 0.18065 A1 -0.00023 -0.00015 0.00017 -0.00007 0.00232 A2 -0.01560 0.02256 0.00051 -0.03083 -0.00095 A3 0.00002 0.00002 -0.00001 0.00006 -0.00004 A2 A3 A2 0.01181 A3 0.00002 0.00030 ITU= 0 1 0 Eigenvalues --- 0.00030 0.00049 0.00267 0.19754 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.15980530D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79933 0.20067 Iteration 1 RMS(Cart)= 0.00229539 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00021 0.00000 0.00000 0.00000 10.05334 R2 7.68859 -0.00012 0.00149 0.00005 0.00152 7.69011 R3 2.42464 -0.00000 -0.00000 -0.00000 -0.00000 2.42464 R4 2.42545 -0.00007 0.00012 0.00001 0.00011 2.42556 A1 1.75891 0.00000 -0.00118 -0.00008 -0.00126 1.75765 A2 2.88468 -0.00006 -0.00328 -0.00012 -0.00341 2.88126 A3 3.14064 0.00000 -0.00043 0.00135 0.00092 3.14156 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003632 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-4.810511D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.185277 -0.000068 -0.806891 2 17 0 0.163348 0.000038 4.501674 3 1 0 0.333059 0.000009 3.229392 4 1 0 -1.466098 0.000021 -0.882723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.320001 0.000000 3 H 4.069430 1.283551 0.000000 4 H 1.283064 5.625552 4.488481 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9092009 1.0010554 0.9977903 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.6943627008 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000427 0.000226 -0.001075 Rot= 1.000000 0.000005 0.000162 -0.000026 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671673344 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021450 0.000000014 0.000329152 2 17 -0.000021946 -0.000000000 -0.000323502 3 1 0.000000634 -0.000000008 -0.000005774 4 1 -0.000000138 -0.000000005 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329152 RMS 0.000133532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224498 RMS 0.000102454 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 82 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.46D-09 DEPred=-4.81D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.05D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04807 R2 -0.03142 0.04450 R3 0.01460 0.00104 0.32949 R4 0.07478 -0.06087 0.00098 0.17797 A1 -0.00015 -0.00024 0.00016 0.00010 0.00232 A2 -0.01461 0.02105 0.00043 -0.02867 -0.00100 A3 -0.00006 0.00012 -0.00000 -0.00010 -0.00003 A2 A3 A2 0.01096 A3 0.00007 0.00029 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.00047 0.00267 0.19052 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49649314D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98109 0.05266 -0.03375 Iteration 1 RMS(Cart)= 0.00039715 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00022 -0.00000 0.00000 -0.00000 10.05334 R2 7.69011 -0.00011 -0.00028 -0.00003 -0.00031 7.68980 R3 2.42464 -0.00000 0.00000 -0.00000 -0.00000 2.42464 R4 2.42556 -0.00010 -0.00002 0.00004 0.00002 2.42558 A1 1.75765 -0.00000 0.00022 -0.00002 0.00020 1.75785 A2 2.88126 -0.00005 0.00062 -0.00001 0.00061 2.88188 A3 3.14156 0.00000 0.00005 -0.00000 0.00005 3.14162 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-5.867905D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.32 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.0694 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2836 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.7061 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 165.0843 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9984 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00872962 RMS(Int)= 0.00800842 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00800838 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00800838 Iteration 1 RMS(Cart)= 0.00274133 RMS(Int)= 0.00252008 Iteration 2 RMS(Cart)= 0.00086214 RMS(Int)= 0.00277871 Iteration 3 RMS(Cart)= 0.00027136 RMS(Int)= 0.00295284 Iteration 4 RMS(Cart)= 0.00008543 RMS(Int)= 0.00301491 Iteration 5 RMS(Cart)= 0.00002690 RMS(Int)= 0.00303511 Iteration 6 RMS(Cart)= 0.00000847 RMS(Int)= 0.00304153 Iteration 7 RMS(Cart)= 0.00000267 RMS(Int)= 0.00304356 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00304420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.186435 -0.000062 -0.813800 2 17 0 0.168934 0.000050 4.514362 3 1 0 0.329711 -0.000006 3.231833 4 1 0 -1.467177 0.000018 -0.890943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.339999 0.000000 3 H 4.078425 1.292568 0.000000 4 H 1.283064 5.647494 4.497342 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.7206104 0.9935827 0.9903745 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.5264915634 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000589 0.000014 0.004783 Rot= 1.000000 0.000000 -0.000458 -0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671615512 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018610 0.000000006 0.000331664 2 17 0.000632263 -0.000000241 -0.005573232 3 1 -0.000651497 0.000000236 0.005245165 4 1 0.000000624 -0.000000001 -0.000003598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573232 RMS 0.002226867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003782098 RMS 0.001715368 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04807 R2 -0.03142 0.04450 R3 0.01460 0.00104 0.32949 R4 0.07478 -0.06087 0.00098 0.17797 A1 -0.00015 -0.00024 0.00016 0.00010 0.00232 A2 -0.01461 0.02105 0.00043 -0.02867 -0.00100 A3 -0.00006 0.00012 -0.00000 -0.00010 -0.00003 A2 A3 A2 0.01096 A3 0.00007 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00047 0.00267 0.19019 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.23153430D-05 EMin= 2.94348124D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01161793 RMS(Int)= 0.00013291 Iteration 2 RMS(Cart)= 0.00010722 RMS(Int)= 0.00005466 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005466 Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00002029 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00002070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00186 0.00000 0.00000 0.00000 10.09114 R2 7.70711 0.00153 0.00000 0.02351 0.02363 7.73073 R3 2.42464 -0.00000 0.00000 -0.00001 -0.00001 2.42463 R4 2.44260 -0.00378 0.00000 -0.01554 -0.01543 2.42717 A1 1.75785 0.00001 0.00000 -0.00074 -0.00074 1.75711 A2 2.88999 0.00070 0.00000 -0.01767 -0.01761 2.87238 A3 3.14162 -0.00000 0.00000 -0.00839 -0.00839 3.13323 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.019911 0.001800 NO RMS Displacement 0.011572 0.001200 NO Predicted change in Energy=-4.118167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.187768 -0.001098 -0.817721 2 17 0 0.161305 -0.001744 4.510857 3 1 0 0.340247 0.002365 3.238987 4 1 0 -1.468752 0.000477 -0.890671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.340000 0.000000 3 H 4.090928 1.284403 0.000000 4 H 1.283060 5.642127 4.508498 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8543350 0.9935799 0.9903522 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.5652324216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003869 -0.002085 -0.006154 Rot= 1.000000 -0.000048 0.000534 0.000243 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671660566 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020375 0.000001131 0.000320120 2 17 0.000054552 0.000003619 -0.000835002 3 1 -0.000076279 -0.000004184 0.000513580 4 1 0.000001352 -0.000000565 0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835002 RMS 0.000298986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463166 RMS 0.000227654 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.51D-05 DEPred=-4.12D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 5.0454D-01 1.0294D-01 Trust test= 1.09D+00 RLast= 3.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04482 R2 -0.02838 0.04166 R3 0.01457 0.00107 0.32949 R4 0.06735 -0.05391 0.00091 0.16098 A1 -0.00020 -0.00019 0.00016 -0.00001 0.00232 A2 -0.01296 0.01951 0.00044 -0.02492 -0.00098 A3 0.00001 0.00005 -0.00000 0.00004 -0.00003 A2 A3 A2 0.01014 A3 0.00004 0.00030 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00047 0.00266 0.17193 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.84875122D-07 EMin= 2.94393557D-04 Quartic linear search produced a step of 0.10491. Iteration 1 RMS(Cart)= 0.01157799 RMS(Int)= 0.00014701 Iteration 2 RMS(Cart)= 0.00010593 RMS(Int)= 0.00006708 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006708 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00002129 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00002495 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00038 0.00000 0.00000 -0.00000 10.09114 R2 7.73073 0.00006 0.00248 -0.00923 -0.00661 7.72412 R3 2.42463 -0.00000 -0.00000 -0.00000 -0.00000 2.42463 R4 2.42717 -0.00046 -0.00162 -0.00025 -0.00173 2.42544 A1 1.75711 -0.00000 -0.00008 0.00582 0.00574 1.76285 A2 2.87238 0.00004 -0.00185 0.01909 0.01731 2.88968 A3 3.13323 0.00000 -0.00088 0.01044 0.00956 3.14280 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018534 0.001800 NO RMS Displacement 0.011649 0.001200 NO Predicted change in Energy=-5.178566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.187891 0.000078 -0.814426 2 17 0 0.170730 0.000298 4.513518 3 1 0 0.330439 -0.000328 3.240005 4 1 0 -1.468247 -0.000048 -0.897645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.339999 0.000000 3 H 4.087429 1.283488 0.000000 4 H 1.283058 5.653930 4.511698 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 307.2502364 0.9934560 0.9902541 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.5687077647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002274 0.002370 0.004872 Rot= 1.000000 0.000055 -0.000810 -0.000275 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671660981 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020291 -0.000000146 0.000321567 2 17 -0.000028976 -0.000000276 -0.000289793 3 1 0.000008315 0.000000348 -0.000032072 4 1 0.000000371 0.000000074 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321567 RMS 0.000125743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211959 RMS 0.000097359 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 83 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.15D-07 DEPred=-5.18D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04519 R2 -0.02868 0.04189 R3 0.01455 0.00110 0.32949 R4 0.06892 -0.05532 0.00086 0.16625 A1 -0.00032 -0.00006 0.00016 -0.00028 0.00232 A2 -0.01364 0.02014 0.00045 -0.02686 -0.00092 A3 0.00003 0.00003 -0.00000 0.00009 -0.00003 A2 A3 A2 0.01076 A3 0.00003 0.00029 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00052 0.00268 0.17660 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.22137983D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.45224 0.54776 Iteration 1 RMS(Cart)= 0.00750589 RMS(Int)= 0.00004036 Iteration 2 RMS(Cart)= 0.00002522 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00021 0.00000 0.00000 0.00000 10.09114 R2 7.72412 -0.00011 0.00362 0.00153 0.00513 7.72926 R3 2.42463 -0.00000 0.00000 -0.00000 -0.00000 2.42463 R4 2.42544 -0.00008 0.00095 -0.00086 0.00006 2.42550 A1 1.76285 -0.00000 -0.00314 -0.00132 -0.00446 1.75839 A2 2.88968 -0.00006 -0.00948 -0.00147 -0.01096 2.87872 A3 3.14280 -0.00000 -0.00524 0.00435 -0.00089 3.14191 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011598 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-3.455024D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.187695 -0.000030 -0.816895 2 17 0 0.164665 0.000114 4.511467 3 1 0 0.336576 -0.000086 3.239511 4 1 0 -1.468515 0.000002 -0.892632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.340000 0.000000 3 H 4.090146 1.283521 0.000000 4 H 1.283057 5.645491 4.509209 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.6802428 0.9935427 0.9903239 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.5695131459 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.78D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001299 -0.000216 -0.003714 Rot= 1.000000 -0.000005 0.000530 0.000025 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671661023 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021125 -0.000000032 0.000321207 2 17 -0.000022148 -0.000000080 -0.000310216 3 1 0.000001167 0.000000094 -0.000011177 4 1 -0.000000144 0.000000018 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321207 RMS 0.000129251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217491 RMS 0.000099264 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 83 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.22D-08 DEPred=-3.46D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04485 R2 -0.02837 0.04160 R3 0.01454 0.00111 0.32949 R4 0.06802 -0.05446 0.00085 0.16387 A1 -0.00034 -0.00004 0.00016 -0.00031 0.00231 A2 -0.01327 0.01974 0.00045 -0.02587 -0.00092 A3 0.00005 0.00000 -0.00000 0.00014 -0.00003 A2 A3 A2 0.01034 A3 0.00001 0.00029 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.00044 0.00266 0.17426 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.77039808D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80551 0.15005 0.04444 Iteration 1 RMS(Cart)= 0.00092884 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.09114 -0.00022 -0.00000 0.00000 0.00000 10.09114 R2 7.72926 -0.00010 -0.00070 0.00000 -0.00071 7.72854 R3 2.42463 -0.00000 0.00000 -0.00000 -0.00000 2.42463 R4 2.42550 -0.00009 0.00006 -0.00003 0.00003 2.42553 A1 1.75839 -0.00000 0.00061 -0.00014 0.00047 1.75886 A2 2.87872 -0.00005 0.00136 0.00006 0.00142 2.88014 A3 3.14191 -0.00000 -0.00025 -0.00003 -0.00028 3.14163 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-4.240326D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.34 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.0901 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2835 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.7484 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.9385 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00873871 RMS(Int)= 0.00800494 Iteration 2 RMS(Cart)= 0.00003677 RMS(Int)= 0.00800490 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00800490 Iteration 1 RMS(Cart)= 0.00274137 RMS(Int)= 0.00251646 Iteration 2 RMS(Cart)= 0.00086138 RMS(Int)= 0.00277459 Iteration 3 RMS(Cart)= 0.00027088 RMS(Int)= 0.00294824 Iteration 4 RMS(Cart)= 0.00008521 RMS(Int)= 0.00301007 Iteration 5 RMS(Cart)= 0.00002680 RMS(Int)= 0.00303017 Iteration 6 RMS(Cart)= 0.00000843 RMS(Int)= 0.00303656 Iteration 7 RMS(Cart)= 0.00000265 RMS(Int)= 0.00303857 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00303921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.188855 -0.000064 -0.823632 2 17 0 0.170711 0.000055 4.524293 3 1 0 0.332744 -0.000008 3.241961 4 1 0 -1.469567 0.000017 -0.901171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.359999 0.000000 3 H 4.098917 1.292528 0.000000 4 H 1.283057 5.667995 4.518171 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.6126366 0.9861483 0.9829867 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.4025452748 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000723 -0.000069 0.005036 Rot= 1.000000 -0.000002 -0.000494 0.000008 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671603665 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018271 0.000000005 0.000323814 2 17 0.000636451 -0.000000273 -0.005554763 3 1 -0.000655341 0.000000268 0.005234491 4 1 0.000000619 -0.000000001 -0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554763 RMS 0.002221018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003774850 RMS 0.001711431 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04485 R2 -0.02837 0.04160 R3 0.01454 0.00111 0.32949 R4 0.06802 -0.05446 0.00085 0.16387 A1 -0.00034 -0.00004 0.00016 -0.00031 0.00231 A2 -0.01327 0.01974 0.00045 -0.02587 -0.00092 A3 0.00005 0.00000 -0.00000 0.00014 -0.00003 A2 A3 A2 0.01034 A3 0.00001 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00044 0.00267 0.17391 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.97718652D-05 EMin= 2.91511145D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01447196 RMS(Int)= 0.00018663 Iteration 2 RMS(Cart)= 0.00014586 RMS(Int)= 0.00008028 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008028 Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00002527 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00002785 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12893 -0.00185 0.00000 0.00000 0.00000 10.12893 R2 7.74583 0.00153 0.00000 0.02680 0.02698 7.77281 R3 2.42463 -0.00000 0.00000 -0.00002 -0.00002 2.42461 R4 2.44252 -0.00377 0.00000 -0.01699 -0.01682 2.42570 A1 1.75886 0.00001 0.00000 -0.00621 -0.00621 1.75265 A2 2.88830 0.00071 0.00000 -0.02154 -0.02145 2.86685 A3 3.14163 -0.00000 0.00000 0.00601 0.00601 3.14763 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.023262 0.001800 NO RMS Displacement 0.014388 0.001200 NO Predicted change in Energy=-4.491963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.189507 0.000683 -0.829835 2 17 0 0.160338 0.001350 4.518735 3 1 0 0.345054 -0.001718 3.248471 4 1 0 -1.470853 -0.000316 -0.895919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.359999 0.000000 3 H 4.113192 1.283627 0.000000 4 H 1.283049 5.655021 4.524764 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9102533 0.9862245 0.9830344 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.4467069039 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003656 0.001507 -0.009750 Rot= 1.000000 0.000035 0.000818 -0.000175 Ang= 0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671648932 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021740 -0.000000798 0.000315794 2 17 -0.000007842 -0.000001552 -0.000379676 3 1 -0.000012053 0.000001940 0.000065962 4 1 -0.000001844 0.000000410 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379676 RMS 0.000144027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235745 RMS 0.000109257 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-05 DEPred=-4.49D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 5.0454D-01 1.1793D-01 Trust test= 1.01D+00 RLast= 3.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04475 R2 -0.02824 0.04143 R3 0.01457 0.00107 0.32949 R4 0.06747 -0.05383 0.00093 0.16186 A1 -0.00024 -0.00015 0.00016 -0.00008 0.00231 A2 -0.01309 0.01954 0.00043 -0.02531 -0.00097 A3 0.00001 0.00004 -0.00000 0.00005 -0.00003 A2 A3 A2 0.01020 A3 0.00003 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00045 0.00266 0.17268 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26321683D-07 EMin= 2.91673190D-04 Quartic linear search produced a step of 0.01105. Iteration 1 RMS(Cart)= 0.00960218 RMS(Int)= 0.00007702 Iteration 2 RMS(Cart)= 0.00005289 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003245 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00001220 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12893 -0.00024 0.00000 0.00000 0.00000 10.12893 R2 7.77281 -0.00008 0.00030 -0.00632 -0.00595 7.76686 R3 2.42461 0.00000 -0.00000 0.00001 0.00001 2.42462 R4 2.42570 -0.00014 -0.00019 -0.00018 -0.00029 2.42541 A1 1.75265 0.00001 -0.00007 0.00711 0.00704 1.75970 A2 2.86685 -0.00003 -0.00024 0.01280 0.01260 2.87945 A3 3.14763 -0.00000 0.00007 -0.00523 -0.00517 3.14247 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.014073 0.001800 NO RMS Displacement 0.009633 0.001200 NO Predicted change in Energy=-6.631334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.190036 0.000036 -0.826398 2 17 0 0.167657 0.000232 4.521653 3 1 0 0.338189 -0.000245 3.249562 4 1 0 -1.470778 -0.000023 -0.903366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.360000 0.000000 3 H 4.110045 1.283471 0.000000 4 H 1.283052 5.667036 4.529808 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.8597817 0.9860993 0.9829303 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.4457114672 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001188 -0.001305 0.005229 Rot= 1.000000 -0.000030 -0.000661 0.000150 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671648993 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019921 -0.000000102 0.000314303 2 17 -0.000025435 -0.000000198 -0.000285214 3 1 0.000005173 0.000000248 -0.000028768 4 1 0.000000341 0.000000053 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314303 RMS 0.000123164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207289 RMS 0.000094944 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 84 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.06D-08 DEPred=-6.63D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04800 R2 -0.03220 0.04597 R3 0.01440 0.00131 0.32949 R4 0.07475 -0.06288 0.00055 0.17804 A1 -0.00036 0.00014 0.00015 -0.00025 0.00224 A2 -0.01549 0.02241 0.00056 -0.03070 -0.00086 A3 0.00006 -0.00006 -0.00000 0.00013 -0.00001 A2 A3 A2 0.01194 A3 -0.00001 0.00029 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00044 0.00263 0.19441 0.32950 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.18355622D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87367 0.12633 Iteration 1 RMS(Cart)= 0.00141028 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12893 -0.00021 -0.00000 0.00000 0.00000 10.12893 R2 7.76686 -0.00011 0.00075 0.00029 0.00103 7.76789 R3 2.42462 -0.00000 -0.00000 -0.00000 -0.00000 2.42461 R4 2.42541 -0.00008 0.00004 0.00005 0.00008 2.42549 A1 1.75970 0.00000 -0.00089 0.00042 -0.00046 1.75923 A2 2.87945 -0.00005 -0.00159 -0.00070 -0.00229 2.87716 A3 3.14247 -0.00000 0.00065 -0.00145 -0.00080 3.14167 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002512 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-2.264417D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.190079 -0.000062 -0.826762 2 17 0 0.166471 0.000064 4.521367 3 1 0 0.339518 -0.000023 3.249572 4 1 0 -1.470879 0.000022 -0.902725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.360001 0.000000 3 H 4.110592 1.283514 0.000000 4 H 1.283051 5.665835 4.529802 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.5670884 0.9861105 0.9829384 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.4455236478 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000369 -0.000197 -0.000531 Rot= 1.000000 -0.000004 0.000097 0.000023 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671648995 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020668 -0.000000000 0.000313829 2 17 -0.000020969 -0.000000025 -0.000310868 3 1 0.000000463 0.000000023 -0.000002969 4 1 -0.000000161 0.000000002 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313829 RMS 0.000127803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215009 RMS 0.000098068 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 84 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.59D-09 DEPred=-2.26D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.68D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04763 R2 -0.03080 0.04351 R3 0.01444 0.00124 0.32949 R4 0.07422 -0.06002 0.00065 0.17761 A1 -0.00077 0.00065 0.00016 -0.00117 0.00216 A2 -0.01452 0.02083 0.00052 -0.02867 -0.00055 A3 0.00015 -0.00017 -0.00000 0.00031 0.00001 A2 A3 A2 0.01093 A3 -0.00008 0.00028 ITU= 0 0 1 0 Eigenvalues --- 0.00028 0.00042 0.00250 0.18935 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.82453906D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96896 0.06454 -0.03350 Iteration 1 RMS(Cart)= 0.00038062 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.12893 -0.00022 -0.00000 0.00000 -0.00000 10.12893 R2 7.76789 -0.00010 -0.00023 -0.00001 -0.00024 7.76765 R3 2.42461 -0.00000 0.00000 -0.00000 -0.00000 2.42461 R4 2.42549 -0.00009 -0.00001 0.00002 0.00001 2.42550 A1 1.75923 0.00000 0.00025 0.00006 0.00031 1.75954 A2 2.87716 -0.00005 0.00049 -0.00003 0.00047 2.87763 A3 3.14167 -0.00000 -0.00015 0.00003 -0.00012 3.14155 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-4.476435D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.36 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.1106 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.2831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2835 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.7966 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.8493 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00875115 RMS(Int)= 0.00799977 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00799973 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00799973 Iteration 1 RMS(Cart)= 0.00274211 RMS(Int)= 0.00251200 Iteration 2 RMS(Cart)= 0.00086055 RMS(Int)= 0.00276951 Iteration 3 RMS(Cart)= 0.00027029 RMS(Int)= 0.00294251 Iteration 4 RMS(Cart)= 0.00008492 RMS(Int)= 0.00300403 Iteration 5 RMS(Cart)= 0.00002668 RMS(Int)= 0.00302401 Iteration 6 RMS(Cart)= 0.00000838 RMS(Int)= 0.00303035 Iteration 7 RMS(Cart)= 0.00000263 RMS(Int)= 0.00303234 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00303297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.191261 -0.000077 -0.833640 2 17 0 0.172067 0.000038 4.534077 3 1 0 0.336202 0.000010 3.252049 4 1 0 -1.471975 0.000028 -0.911035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.379999 0.000000 3 H 4.119596 1.292492 0.000000 4 H 1.283051 5.687892 4.538807 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3940004 0.9788031 0.9756862 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.2796044512 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000592 -0.000030 0.004826 Rot= 1.000000 -0.000001 -0.000455 0.000004 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671592078 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017961 0.000000016 0.000316167 2 17 0.000644582 -0.000000111 -0.005537724 3 1 -0.000663131 0.000000102 0.005225078 4 1 0.000000588 -0.000000006 -0.000003521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005537724 RMS 0.002215915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003769814 RMS 0.001708288 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04763 R2 -0.03080 0.04351 R3 0.01444 0.00124 0.32949 R4 0.07422 -0.06002 0.00065 0.17761 A1 -0.00077 0.00065 0.00016 -0.00117 0.00216 A2 -0.01452 0.02083 0.00052 -0.02867 -0.00055 A3 0.00015 -0.00017 -0.00000 0.00031 0.00001 A2 A3 A2 0.01093 A3 -0.00008 0.00028 ITU= 0 Eigenvalues --- 0.00028 0.00043 0.00251 0.18901 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.31519485D-05 EMin= 2.81327225D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02525931 RMS(Int)= 0.00058177 Iteration 2 RMS(Cart)= 0.00043241 RMS(Int)= 0.00018105 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00018105 Iteration 1 RMS(Cart)= 0.00006281 RMS(Int)= 0.00005636 Iteration 2 RMS(Cart)= 0.00001947 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00006590 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00006723 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00006766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00184 0.00000 0.00000 0.00000 10.16673 R2 7.78491 0.00152 0.00000 0.03002 0.03041 7.81532 R3 2.42461 -0.00000 0.00000 -0.00002 -0.00002 2.42459 R4 2.44246 -0.00377 0.00000 -0.01577 -0.01539 2.42706 A1 1.75954 0.00001 0.00000 -0.02056 -0.02056 1.73899 A2 2.88587 0.00071 0.00000 -0.03064 -0.03043 2.85543 A3 3.14155 0.00000 0.00000 0.02156 0.02156 3.16311 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.035736 0.001800 NO RMS Displacement 0.025122 0.001200 NO Predicted change in Energy=-4.162835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.190007 0.002665 -0.845104 2 17 0 0.154765 0.004771 4.523837 3 1 0 0.352451 -0.006230 3.254843 4 1 0 -1.472177 -0.001206 -0.892124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.380000 0.000000 3 H 4.135687 1.284346 0.000000 4 H 1.283038 5.655051 4.530632 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.6675948 0.9790959 0.9759289 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.3247174629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002857 0.005527 -0.017975 Rot= 0.999999 0.000125 0.001551 -0.000641 Ang= 0.19 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671636445 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022726 -0.000002983 0.000318734 2 17 0.000061376 -0.000009155 -0.000812275 3 1 -0.000077168 0.000010550 0.000504799 4 1 -0.000006934 0.000001588 -0.000011259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812275 RMS 0.000292521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454334 RMS 0.000222366 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-05 DEPred=-4.16D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 5.0454D-01 1.6363D-01 Trust test= 1.07D+00 RLast= 5.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04432 R2 -0.02778 0.04078 R3 0.01459 0.00109 0.32949 R4 0.06651 -0.05296 0.00098 0.15963 A1 -0.00021 0.00009 0.00016 0.00011 0.00217 A2 -0.01287 0.01932 0.00046 -0.02482 -0.00081 A3 -0.00002 -0.00001 -0.00000 -0.00005 0.00001 A2 A3 A2 0.01011 A3 -0.00000 0.00028 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00044 0.00250 0.17060 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01833938D-06 EMin= 2.83103225D-04 Quartic linear search produced a step of 0.09578. Iteration 1 RMS(Cart)= 0.02480452 RMS(Int)= 0.00048800 Iteration 2 RMS(Cart)= 0.00037049 RMS(Int)= 0.00017062 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017062 Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00005373 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00005923 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00006293 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00006425 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00006467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00037 0.00000 0.00000 -0.00000 10.16673 R2 7.81532 0.00006 0.00291 -0.01520 -0.01192 7.80339 R3 2.42459 0.00001 -0.00000 0.00002 0.00002 2.42461 R4 2.42706 -0.00045 -0.00147 -0.00077 -0.00188 2.42518 A1 1.73899 0.00003 -0.00197 0.02423 0.02227 1.76125 A2 2.85543 0.00004 -0.00291 0.03001 0.02727 2.88271 A3 3.16311 -0.00001 0.00206 -0.01861 -0.01655 3.14656 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.042436 0.001800 NO RMS Displacement 0.025019 0.001200 NO Predicted change in Energy=-1.041221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.192296 0.000557 -0.835590 2 17 0 0.171917 0.001081 4.532067 3 1 0 0.338320 -0.001371 3.259554 4 1 0 -1.472910 -0.000267 -0.914580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.380000 0.000000 3 H 4.129378 1.283349 0.000000 4 H 1.283048 5.689590 4.550160 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3413844 0.9787298 0.9756128 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.3232690253 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001392 -0.004269 0.014627 Rot= 0.999999 -0.000100 -0.001627 0.000494 Ang= -0.20 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671637212 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017390 -0.000000618 0.000308234 2 17 -0.000035497 -0.000000953 -0.000216357 3 1 0.000016310 0.000001258 -0.000090528 4 1 0.000001796 0.000000313 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308234 RMS 0.000112491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183771 RMS 0.000088047 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 85 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.67D-07 DEPred=-1.04D-06 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 5.0454D-01 1.2219D-01 Trust test= 7.37D-01 RLast= 4.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04663 R2 -0.03071 0.04430 R3 0.01452 0.00118 0.32949 R4 0.07229 -0.06016 0.00081 0.17403 A1 -0.00000 -0.00003 0.00015 0.00052 0.00208 A2 -0.01509 0.02184 0.00053 -0.03019 -0.00080 A3 0.00006 -0.00010 -0.00000 0.00014 0.00001 A2 A3 A2 0.01179 A3 -0.00007 0.00029 ITU= 1 1 0 Eigenvalues --- 0.00028 0.00051 0.00239 0.18859 0.32950 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.83605336D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89242 0.10758 Iteration 1 RMS(Cart)= 0.00463234 RMS(Int)= 0.00002805 Iteration 2 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00018 0.00000 0.00000 0.00000 10.16673 R2 7.80339 -0.00012 0.00128 0.00209 0.00337 7.80676 R3 2.42461 -0.00000 -0.00000 -0.00000 -0.00001 2.42460 R4 2.42518 -0.00003 0.00020 0.00005 0.00024 2.42542 A1 1.76125 0.00000 -0.00240 0.00132 -0.00107 1.76018 A2 2.88271 -0.00007 -0.00293 -0.00451 -0.00745 2.87526 A3 3.14656 -0.00000 0.00178 -0.00709 -0.00531 3.14125 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.008251 0.001800 NO RMS Displacement 0.004632 0.001200 NO Predicted change in Energy=-3.349940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.192508 -0.000094 -0.836633 2 17 0 0.168139 -0.000036 4.531265 3 1 0 0.342687 0.000097 3.259712 4 1 0 -1.473285 0.000032 -0.912892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.380000 0.000000 3 H 4.131159 1.283478 0.000000 4 H 1.283045 5.686222 4.550645 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.4231465 0.9787604 0.9756339 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.3225640833 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001291 -0.001309 -0.001503 Rot= 1.000000 -0.000029 0.000301 0.000149 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671637253 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020122 0.000000051 0.000306323 2 17 -0.000022038 0.000000070 -0.000293728 3 1 0.000001912 -0.000000097 -0.000012634 4 1 0.000000003 -0.000000025 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306323 RMS 0.000122870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207006 RMS 0.000094461 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 85 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.06D-08 DEPred=-3.35D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.81D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04751 R2 -0.03112 0.04421 R3 0.01458 0.00112 0.32949 R4 0.07386 -0.06062 0.00096 0.17651 A1 0.00007 0.00000 0.00013 0.00064 0.00205 A2 -0.01478 0.02120 0.00048 -0.02915 -0.00074 A3 -0.00002 -0.00005 -0.00000 -0.00002 0.00000 A2 A3 A2 0.01108 A3 -0.00006 0.00029 ITU= 0 1 1 0 Eigenvalues --- 0.00029 0.00046 0.00233 0.18995 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.42005323D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96530 0.03047 0.00423 Iteration 1 RMS(Cart)= 0.00012684 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00021 -0.00000 0.00000 -0.00000 10.16673 R2 7.80676 -0.00010 -0.00007 0.00000 -0.00007 7.80669 R3 2.42460 -0.00000 0.00000 -0.00000 -0.00000 2.42460 R4 2.42542 -0.00009 -0.00000 0.00004 0.00004 2.42546 A1 1.76018 0.00000 -0.00006 0.00016 0.00010 1.76029 A2 2.87526 -0.00005 0.00014 -0.00008 0.00006 2.87532 A3 3.14125 0.00000 0.00025 0.00008 0.00033 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-3.006055D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.38 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.1312 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2835 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.851 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.7402 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876296 RMS(Int)= 0.00799517 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00799513 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00799513 Iteration 1 RMS(Cart)= 0.00274233 RMS(Int)= 0.00250743 Iteration 2 RMS(Cart)= 0.00085962 RMS(Int)= 0.00276433 Iteration 3 RMS(Cart)= 0.00026969 RMS(Int)= 0.00293670 Iteration 4 RMS(Cart)= 0.00008463 RMS(Int)= 0.00299792 Iteration 5 RMS(Cart)= 0.00002656 RMS(Int)= 0.00301777 Iteration 6 RMS(Cart)= 0.00000834 RMS(Int)= 0.00302406 Iteration 7 RMS(Cart)= 0.00000262 RMS(Int)= 0.00302605 Iteration 8 RMS(Cart)= 0.00000082 RMS(Int)= 0.00302667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.193674 -0.000052 -0.843608 2 17 0 0.173531 0.000036 4.543891 3 1 0 0.339559 0.000004 3.262149 4 1 0 -1.474384 0.000013 -0.920980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.399999 0.000000 3 H 4.140239 1.292451 0.000000 4 H 1.283045 5.707928 4.559491 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.1999274 0.9715382 0.9684653 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.1576089104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000578 0.000084 0.004677 Rot= 1.000000 0.000002 -0.000434 -0.000010 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671580824 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017628 0.000000008 0.000308663 2 17 0.000651326 -0.000000134 -0.005517795 3 1 -0.000669509 0.000000129 0.005212643 4 1 0.000000555 -0.000000003 -0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.005517795 RMS 0.002209558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003762389 RMS 0.001704121 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04751 R2 -0.03112 0.04421 R3 0.01458 0.00112 0.32949 R4 0.07386 -0.06062 0.00096 0.17651 A1 0.00007 0.00000 0.00013 0.00064 0.00205 A2 -0.01478 0.02120 0.00048 -0.02915 -0.00074 A3 -0.00002 -0.00005 -0.00000 -0.00002 0.00000 A2 A3 A2 0.01108 A3 -0.00006 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00046 0.00233 0.18964 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.18088073D-05 EMin= 2.86616228D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00884164 RMS(Int)= 0.00001972 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00183 0.00000 0.00000 0.00000 10.20452 R2 7.82392 0.00152 0.00000 0.01775 0.01775 7.84167 R3 2.42460 -0.00000 0.00000 -0.00001 -0.00001 2.42459 R4 2.44238 -0.00376 0.00000 -0.01554 -0.01554 2.42684 A1 1.76029 0.00001 0.00000 0.00699 0.00699 1.76728 A2 2.88363 0.00072 0.00000 -0.00517 -0.00517 2.87846 A3 3.14159 0.00000 0.00000 0.00073 0.00073 3.14231 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.015954 0.001800 NO RMS Displacement 0.008840 0.001200 NO Predicted change in Energy=-4.092885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.195688 0.000036 -0.843880 2 17 0 0.173256 0.000189 4.543501 3 1 0 0.343380 -0.000198 3.270591 4 1 0 -1.475916 -0.000027 -0.928761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.400000 0.000000 3 H 4.149634 1.284228 0.000000 4 H 1.283039 5.715367 4.576504 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.3438440 0.9714029 0.9683324 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.1948048712 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002901 0.000179 -0.000578 Rot= 1.000000 0.000004 -0.000143 -0.000020 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671625449 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021315 -0.000000081 0.000295941 2 17 0.000038662 -0.000000299 -0.000743329 3 1 -0.000059781 0.000000338 0.000444214 4 1 -0.000000196 0.000000042 0.000003173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743329 RMS 0.000265044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405201 RMS 0.000201643 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-05 DEPred=-4.09D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5465D-02 Trust test= 1.09D+00 RLast= 2.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04472 R2 -0.02829 0.04133 R3 0.01458 0.00112 0.32949 R4 0.06766 -0.05433 0.00096 0.16279 A1 -0.00009 0.00016 0.00013 0.00027 0.00205 A2 -0.01341 0.01981 0.00048 -0.02611 -0.00067 A3 -0.00002 -0.00005 -0.00000 -0.00003 0.00000 A2 A3 A2 0.01041 A3 -0.00005 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00046 0.00233 0.17363 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.77250185D-08 EMin= 2.86651548D-04 Quartic linear search produced a step of 0.09017. Iteration 1 RMS(Cart)= 0.00323173 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00034 0.00000 0.00000 0.00000 10.20452 R2 7.84167 0.00004 0.00160 -0.00024 0.00136 7.84303 R3 2.42459 -0.00000 -0.00000 0.00000 0.00000 2.42459 R4 2.42684 -0.00041 -0.00140 -0.00002 -0.00142 2.42542 A1 1.76728 -0.00001 0.00063 -0.00507 -0.00444 1.76284 A2 2.87846 0.00002 -0.00047 0.00053 0.00007 2.87852 A3 3.14231 -0.00000 0.00007 -0.00133 -0.00126 3.14105 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.007016 0.001800 NO RMS Displacement 0.003233 0.001200 NO Predicted change in Energy=-3.367208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.194941 -0.000118 -0.845445 2 17 0 0.172570 -0.000077 4.542034 3 1 0 0.342911 0.000152 3.269911 4 1 0 -1.475508 0.000044 -0.925048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.400000 0.000000 3 H 4.150355 1.283477 0.000000 4 H 1.283039 5.710092 4.572126 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9974389 0.9714588 0.9683845 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.2000918063 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000849 -0.000311 -0.002528 Rot= 1.000000 -0.000007 0.000117 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671625780 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019494 0.000000074 0.000299541 2 17 -0.000022373 0.000000114 -0.000296876 3 1 0.000002918 -0.000000151 -0.000002423 4 1 -0.000000039 -0.000000036 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299541 RMS 0.000122050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205769 RMS 0.000093877 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 86 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.31D-07 DEPred=-3.37D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 5.02D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04539 R2 -0.02909 0.04227 R3 0.01456 0.00114 0.32949 R4 0.06944 -0.05641 0.00092 0.16740 A1 -0.00029 0.00035 0.00013 -0.00015 0.00202 A2 -0.01399 0.02046 0.00049 -0.02757 -0.00059 A3 -0.00003 -0.00003 -0.00000 -0.00006 0.00000 A2 A3 A2 0.01083 A3 -0.00005 0.00029 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00045 0.00232 0.17929 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.72386690D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52113 -0.52113 Iteration 1 RMS(Cart)= 0.00418987 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000823 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00021 0.00000 0.00000 -0.00000 10.20452 R2 7.84303 -0.00009 0.00071 0.00244 0.00317 7.84620 R3 2.42459 -0.00000 0.00000 -0.00000 -0.00000 2.42459 R4 2.42542 -0.00009 -0.00074 0.00074 0.00002 2.42544 A1 1.76284 0.00000 -0.00231 0.00028 -0.00203 1.76080 A2 2.87852 -0.00005 0.00004 -0.00653 -0.00648 2.87204 A3 3.14105 0.00000 -0.00066 0.00046 -0.00019 3.14086 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.006985 0.001800 NO RMS Displacement 0.004186 0.001200 NO Predicted change in Energy=-1.024266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.194939 -0.000142 -0.846728 2 17 0 0.169092 -0.000120 4.540987 3 1 0 0.346608 0.000207 3.269835 4 1 0 -1.475729 0.000054 -0.922643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.399999 0.000000 3 H 4.152031 1.283487 0.000000 4 H 1.283039 5.705848 4.571410 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1021904 0.9714998 0.9684162 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.2003554461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.79D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000921 -0.000048 -0.001909 Rot= 1.000000 -0.000001 0.000292 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671625791 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020108 0.000000099 0.000298734 2 17 -0.000018861 0.000000157 -0.000303677 3 1 -0.000000984 -0.000000207 0.000004754 4 1 -0.000000263 -0.000000049 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303677 RMS 0.000123236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207300 RMS 0.000094503 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 86 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.11D-08 DEPred=-1.02D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.50D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04525 R2 -0.02891 0.04205 R3 0.01457 0.00113 0.32949 R4 0.06926 -0.05616 0.00093 0.16726 A1 -0.00024 0.00029 0.00013 -0.00005 0.00201 A2 -0.01409 0.02058 0.00049 -0.02779 -0.00063 A3 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.01096 A3 -0.00003 0.00029 ITU= 0 0 1 0 Eigenvalues --- 0.00029 0.00041 0.00231 0.17934 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.43135721D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80002 0.17369 0.02629 Iteration 1 RMS(Cart)= 0.00087893 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.20452 -0.00021 0.00000 0.00000 0.00000 10.20452 R2 7.84620 -0.00009 -0.00067 0.00003 -0.00064 7.84556 R3 2.42459 0.00000 0.00000 0.00000 0.00000 2.42459 R4 2.42544 -0.00010 0.00003 -0.00005 -0.00002 2.42542 A1 1.76080 -0.00000 0.00052 -0.00010 0.00043 1.76123 A2 2.87204 -0.00004 0.00130 0.00003 0.00132 2.87336 A3 3.14086 0.00000 0.00007 0.00064 0.00071 3.14157 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001422 0.001800 YES RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-6.636422D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.4 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.152 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2835 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.8865 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.5557 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00877346 RMS(Int)= 0.00799144 Iteration 2 RMS(Cart)= 0.00003752 RMS(Int)= 0.00799140 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00799140 Iteration 1 RMS(Cart)= 0.00274240 RMS(Int)= 0.00250339 Iteration 2 RMS(Cart)= 0.00085877 RMS(Int)= 0.00275974 Iteration 3 RMS(Cart)= 0.00026915 RMS(Int)= 0.00293156 Iteration 4 RMS(Cart)= 0.00008438 RMS(Int)= 0.00299251 Iteration 5 RMS(Cart)= 0.00002645 RMS(Int)= 0.00301226 Iteration 6 RMS(Cart)= 0.00000829 RMS(Int)= 0.00301851 Iteration 7 RMS(Cart)= 0.00000260 RMS(Int)= 0.00302048 Iteration 8 RMS(Cart)= 0.00000082 RMS(Int)= 0.00302109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.196092 -0.000054 -0.853478 2 17 0 0.175176 0.000032 4.553791 3 1 0 0.342726 0.000009 3.272281 4 1 0 -1.476778 0.000013 -0.931142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.419999 0.000000 3 H 4.160795 1.292416 0.000000 4 H 1.283039 5.728301 4.580323 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.0578772 0.9643504 0.9613214 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.0364579017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000796 0.000178 0.005005 Rot= 1.000000 0.000004 -0.000489 -0.000021 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671569790 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017286 0.000000010 0.000301217 2 17 0.000656802 -0.000000092 -0.005501297 3 1 -0.000674617 0.000000086 0.005203539 4 1 0.000000529 -0.000000004 -0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501297 RMS 0.002204515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756784 RMS 0.001700872 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04525 R2 -0.02891 0.04205 R3 0.01457 0.00113 0.32949 R4 0.06926 -0.05616 0.00093 0.16726 A1 -0.00024 0.00029 0.00013 -0.00005 0.00201 A2 -0.01409 0.02058 0.00049 -0.02779 -0.00063 A3 0.00000 -0.00007 -0.00000 -0.00000 -0.00000 A2 A3 A2 0.01096 A3 -0.00003 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00041 0.00231 0.17898 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.72232553D-05 EMin= 2.89791418D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02073481 RMS(Int)= 0.00037318 Iteration 2 RMS(Cart)= 0.00026325 RMS(Int)= 0.00017666 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00017666 Iteration 1 RMS(Cart)= 0.00006138 RMS(Int)= 0.00005485 Iteration 2 RMS(Cart)= 0.00001897 RMS(Int)= 0.00006042 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00006410 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00006539 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.24231 -0.00182 0.00000 0.00000 0.00000 10.24231 R2 7.86276 0.00152 0.00000 0.03151 0.03188 7.89464 R3 2.42459 -0.00000 0.00000 -0.00001 -0.00001 2.42458 R4 2.44231 -0.00376 0.00000 -0.01659 -0.01622 2.42609 A1 1.76123 0.00001 0.00000 -0.01013 -0.01013 1.75110 A2 2.88172 0.00072 0.00000 -0.03152 -0.03132 2.85041 A3 3.14157 0.00000 0.00000 0.00274 0.00274 3.14431 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.033773 0.001800 NO RMS Displacement 0.020562 0.001200 NO Predicted change in Energy=-4.363445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.196638 0.000296 -0.861880 2 17 0 0.159354 0.000635 4.546416 3 1 0 0.360598 -0.000784 3.278455 4 1 0 -1.478282 -0.000146 -0.921540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.420000 0.000000 3 H 4.177666 1.283832 0.000000 4 H 1.283032 5.707924 4.584914 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.8837340 0.9644944 0.9614228 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.0797906340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.005029 0.000706 -0.013040 Rot= 0.999999 0.000016 0.001273 -0.000081 Ang= 0.15 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671614379 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020244 -0.000000348 0.000293080 2 17 0.000021715 -0.000000825 -0.000515070 3 1 -0.000040733 0.000000987 0.000223962 4 1 -0.000001227 0.000000186 -0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515070 RMS 0.000183462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268183 RMS 0.000138975 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-05 DEPred=-4.36D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 5.0454D-01 1.4606D-01 Trust test= 1.02D+00 RLast= 4.87D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04425 R2 -0.02769 0.04062 R3 0.01460 0.00110 0.32949 R4 0.06679 -0.05320 0.00100 0.16120 A1 -0.00013 0.00018 0.00013 0.00021 0.00200 A2 -0.01323 0.01963 0.00048 -0.02576 -0.00069 A3 -0.00002 -0.00005 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01038 A3 -0.00002 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00043 0.00231 0.17242 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.24502005D-07 EMin= 2.89762200D-04 Quartic linear search produced a step of 0.04065. Iteration 1 RMS(Cart)= 0.01527502 RMS(Int)= 0.00018142 Iteration 2 RMS(Cart)= 0.00010352 RMS(Int)= 0.00009378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009378 Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00003446 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00003517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.24231 -0.00027 0.00000 0.00000 -0.00000 10.24231 R2 7.89464 -0.00002 0.00130 -0.01155 -0.01005 7.88459 R3 2.42458 0.00000 -0.00000 0.00001 0.00001 2.42459 R4 2.42609 -0.00025 -0.00066 -0.00046 -0.00092 2.42517 A1 1.75110 0.00001 -0.00041 0.01088 0.01047 1.76157 A2 2.85041 -0.00000 -0.00127 0.02230 0.02113 2.87154 A3 3.14431 -0.00000 0.00011 -0.00206 -0.00195 3.14236 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.022779 0.001800 NO RMS Displacement 0.015327 0.001200 NO Predicted change in Energy=-2.823855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.197268 0.000046 -0.856540 2 17 0 0.171408 0.000200 4.550906 3 1 0 0.348926 -0.000214 3.279900 4 1 0 -1.478034 -0.000032 -0.932815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.419999 0.000000 3 H 4.172345 1.283343 0.000000 4 H 1.283035 5.726417 4.591813 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.1008102 0.9643110 0.9612727 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 46.0799293662 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002380 -0.000507 0.008069 Rot= 0.999999 -0.000011 -0.001057 0.000058 Ang= -0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671614600 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017803 -0.000000088 0.000292002 2 17 -0.000029780 -0.000000148 -0.000221921 3 1 0.000010661 0.000000190 -0.000069801 4 1 0.000001317 0.000000047 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292002 RMS 0.000108284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179620 RMS 0.000084312 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 87 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-07 DEPred=-2.82D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04958 R2 -0.03421 0.04823 R3 0.01439 0.00134 0.32949 R4 0.07891 -0.06818 0.00050 0.18867 A1 -0.00013 0.00025 0.00013 0.00023 0.00199 A2 -0.01696 0.02405 0.00062 -0.03427 -0.00067 A3 -0.00002 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01292 A3 -0.00003 0.00029 ITU= 0 1 0 Eigenvalues --- 0.00029 0.00042 0.00231 0.20853 0.32950 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.10850325D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96920 0.03080 Iteration 1 RMS(Cart)= 0.00057729 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.24231 -0.00018 0.00000 0.00000 0.00000 10.24232 R2 7.88459 -0.00011 0.00031 -0.00000 0.00030 7.88489 R3 2.42459 -0.00000 -0.00000 -0.00000 -0.00000 2.42458 R4 2.42517 -0.00004 0.00003 0.00017 0.00019 2.42536 A1 1.76157 0.00000 -0.00032 0.00053 0.00021 1.76177 A2 2.87154 -0.00006 -0.00065 -0.00032 -0.00098 2.87056 A3 3.14236 -0.00000 0.00006 -0.00075 -0.00069 3.14167 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-6.761686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.42 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.1723 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = 0.0 ! ! A1 A(3,1,4) 100.9303 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.527 -DE/DX = -0.0001 ! ! A3 L(1,3,2,4,-2) 180.0443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00878754 RMS(Int)= 0.00798578 Iteration 2 RMS(Cart)= 0.00003779 RMS(Int)= 0.00798574 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00798574 Iteration 1 RMS(Cart)= 0.00274275 RMS(Int)= 0.00249799 Iteration 2 RMS(Cart)= 0.00085768 RMS(Int)= 0.00275361 Iteration 3 RMS(Cart)= 0.00026843 RMS(Int)= 0.00292468 Iteration 4 RMS(Cart)= 0.00008404 RMS(Int)= 0.00298528 Iteration 5 RMS(Cart)= 0.00002631 RMS(Int)= 0.00300488 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00301108 Iteration 7 RMS(Cart)= 0.00000258 RMS(Int)= 0.00301302 Iteration 8 RMS(Cart)= 0.00000081 RMS(Int)= 0.00301363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.198501 -0.000041 -0.863557 2 17 0 0.176372 0.000052 4.563511 3 1 0 0.346364 -0.000020 3.282380 4 1 0 -1.479202 0.000008 -0.940882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.439999 0.000000 3 H 4.181588 1.292359 0.000000 4 H 1.283033 5.747979 4.600939 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.7903546 0.9572486 0.9542614 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.9164152760 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000402 -0.000175 0.004628 Rot= 1.000000 -0.000004 -0.000399 0.000020 Ang= -0.05 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671559256 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016775 -0.000000002 0.000293848 2 17 0.000664574 -0.000000311 -0.005471677 3 1 -0.000681994 0.000000311 0.005181292 4 1 0.000000645 0.000000003 -0.000003464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005471677 RMS 0.002194281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003743313 RMS 0.001693842 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04958 R2 -0.03421 0.04823 R3 0.01439 0.00134 0.32949 R4 0.07891 -0.06818 0.00050 0.18867 A1 -0.00013 0.00025 0.00013 0.00023 0.00199 A2 -0.01696 0.02405 0.00062 -0.03427 -0.00067 A3 -0.00002 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01292 A3 -0.00003 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00043 0.00231 0.20824 0.32950 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.49009749D-05 EMin= 2.89598603D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02197366 RMS(Int)= 0.00043516 Iteration 2 RMS(Cart)= 0.00029099 RMS(Int)= 0.00021733 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021733 Iteration 1 RMS(Cart)= 0.00007559 RMS(Int)= 0.00006720 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00007402 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00007851 Iteration 4 RMS(Cart)= 0.00000221 RMS(Int)= 0.00008007 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00008057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00180 0.00000 0.00000 0.00000 10.28011 R2 7.90206 0.00151 0.00000 0.03096 0.03142 7.93347 R3 2.42458 -0.00000 0.00000 -0.00004 -0.00004 2.42454 R4 2.44220 -0.00374 0.00000 -0.01429 -0.01384 2.42836 A1 1.76177 0.00001 0.00000 -0.00901 -0.00901 1.75276 A2 2.87900 0.00073 0.00000 -0.03467 -0.03441 2.84459 A3 3.14167 -0.00000 0.00000 0.00043 0.00043 3.14210 Item Value Threshold Converged? Maximum Force 0.002937 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.037538 0.001800 NO RMS Displacement 0.021774 0.001200 NO Predicted change in Energy=-3.740673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.199355 0.000015 -0.871651 2 17 0 0.159121 0.000150 4.556525 3 1 0 0.366228 -0.000148 3.288291 4 1 0 -1.480961 -0.000017 -0.931714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.440000 0.000000 3 H 4.198214 1.285033 0.000000 4 H 1.283013 5.728057 4.606577 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.2867261 0.9573882 0.9543556 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.9529896396 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.005867 0.000113 -0.012436 Rot= 0.999999 0.000003 0.001364 -0.000013 Ang= 0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671602075 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000028870 -0.000000058 0.000284525 2 17 0.000142008 -0.000000329 -0.001227772 3 1 -0.000161555 0.000000355 0.000943797 4 1 -0.000009324 0.000000032 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227772 RMS 0.000458832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765089 RMS 0.000352807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.28D-05 DEPred=-3.74D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 5.0454D-01 1.4833D-01 Trust test= 1.14D+00 RLast= 4.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04384 R2 -0.02730 0.04011 R3 0.01460 0.00113 0.32949 R4 0.06574 -0.05235 0.00098 0.15843 A1 -0.00010 0.00021 0.00013 0.00032 0.00199 A2 -0.01293 0.01944 0.00052 -0.02507 -0.00069 A3 -0.00002 -0.00005 -0.00000 -0.00006 -0.00000 A2 A3 A2 0.01037 A3 -0.00003 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00045 0.00232 0.16978 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.88925500D-07 EMin= 2.89532783D-04 Quartic linear search produced a step of 0.21645. Iteration 1 RMS(Cart)= 0.01267830 RMS(Int)= 0.00016315 Iteration 2 RMS(Cart)= 0.00006954 RMS(Int)= 0.00011918 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011918 Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00003726 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00004106 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00004359 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00004448 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00048 0.00000 0.00000 0.00000 10.28011 R2 7.93347 0.00020 0.00680 -0.01386 -0.00680 7.92667 R3 2.42454 0.00001 -0.00001 0.00004 0.00003 2.42457 R4 2.42836 -0.00077 -0.00300 -0.00074 -0.00348 2.42488 A1 1.75276 0.00000 -0.00195 0.00847 0.00652 1.75928 A2 2.84459 0.00012 -0.00745 0.02651 0.01920 2.86378 A3 3.14210 -0.00000 0.00009 -0.00042 -0.00033 3.14178 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.020627 0.001800 NO RMS Displacement 0.012728 0.001200 NO Predicted change in Energy=-2.050505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.199476 -0.000028 -0.868044 2 17 0 0.169701 0.000076 4.559415 3 1 0 0.355313 -0.000051 3.289720 4 1 0 -1.480506 0.000003 -0.939639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.440000 0.000000 3 H 4.194614 1.283190 0.000000 4 H 1.283029 5.741322 4.610608 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.0310151 0.9572556 0.9542511 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.9610678730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002702 -0.000086 0.005294 Rot= 1.000000 -0.000002 -0.000891 0.000010 Ang= -0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671603658 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017735 -0.000000016 0.000285180 2 17 -0.000039873 -0.000000028 -0.000135609 3 1 0.000021348 0.000000035 -0.000148620 4 1 0.000000790 0.000000010 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285180 RMS 0.000101721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150237 RMS 0.000080575 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 88 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-06 DEPred=-2.05D-06 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5007D-02 Trust test= 7.72D-01 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04451 R2 -0.02859 0.04202 R3 0.01462 0.00112 0.32949 R4 0.06865 -0.05671 0.00101 0.16838 A1 -0.00018 0.00029 0.00013 0.00013 0.00199 A2 -0.01491 0.02174 0.00054 -0.03042 -0.00065 A3 -0.00001 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01230 A3 -0.00003 0.00029 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00049 0.00233 0.18255 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.28739923D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29434 -0.29434 Iteration 1 RMS(Cart)= 0.00411373 RMS(Int)= 0.00002860 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00002647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002647 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00015 0.00000 0.00000 -0.00000 10.28011 R2 7.92667 -0.00013 -0.00200 -0.00112 -0.00306 7.92361 R3 2.42457 -0.00000 0.00001 -0.00001 -0.00000 2.42457 R4 2.42488 0.00002 -0.00103 0.00149 0.00052 2.42539 A1 1.75928 0.00000 0.00192 0.00157 0.00349 1.76277 A2 2.86378 -0.00007 0.00565 -0.00066 0.00502 2.86881 A3 3.14178 -0.00000 -0.00010 -0.00013 -0.00023 3.14155 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006551 0.001800 NO RMS Displacement 0.004123 0.001200 NO Predicted change in Energy=-4.456359D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.199789 -0.000056 -0.866372 2 17 0 0.172706 0.000027 4.560859 3 1 0 0.352634 0.000013 3.290070 4 1 0 -1.480519 0.000016 -0.943106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.439999 0.000000 3 H 4.192992 1.283463 0.000000 4 H 1.283027 5.746893 4.613050 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.8771786 0.9572014 0.9542056 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.9588370629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000384 -0.000058 0.002570 Rot= 1.000000 -0.000001 -0.000275 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671603702 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019222 0.000000012 0.000284376 2 17 -0.000017509 0.000000004 -0.000297596 3 1 -0.000001412 -0.000000011 0.000013155 4 1 -0.000000301 -0.000000005 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297596 RMS 0.000119123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200248 RMS 0.000091316 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 88 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.41D-08 DEPred=-4.46D-08 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.87D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04665 R2 -0.03043 0.04354 R3 0.01449 0.00126 0.32949 R4 0.07395 -0.06134 0.00068 0.18154 A1 -0.00016 0.00028 0.00013 0.00022 0.00199 A2 -0.01609 0.02279 0.00064 -0.03340 -0.00069 A3 -0.00002 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01304 A3 -0.00003 0.00029 ITU= 0 1 1 0 Eigenvalues --- 0.00029 0.00049 0.00235 0.19618 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.62542359D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.92629 0.05331 0.02040 Iteration 1 RMS(Cart)= 0.00051509 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000246 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00020 0.00000 0.00000 0.00000 10.28011 R2 7.92361 -0.00008 0.00036 0.00009 0.00045 7.92405 R3 2.42457 0.00000 -0.00000 0.00000 0.00000 2.42457 R4 2.42539 -0.00010 0.00003 -0.00007 -0.00004 2.42535 A1 1.76277 0.00000 -0.00039 0.00014 -0.00025 1.76252 A2 2.86881 -0.00004 -0.00076 -0.00003 -0.00080 2.86801 A3 3.14155 0.00000 0.00002 0.00002 0.00005 3.14160 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-1.622874D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.44 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.193 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2835 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.9994 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.3705 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00880049 RMS(Int)= 0.00798046 Iteration 2 RMS(Cart)= 0.00003805 RMS(Int)= 0.00798041 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00798041 Iteration 1 RMS(Cart)= 0.00274316 RMS(Int)= 0.00249309 Iteration 2 RMS(Cart)= 0.00085668 RMS(Int)= 0.00274803 Iteration 3 RMS(Cart)= 0.00026778 RMS(Int)= 0.00291841 Iteration 4 RMS(Cart)= 0.00008372 RMS(Int)= 0.00297868 Iteration 5 RMS(Cart)= 0.00002618 RMS(Int)= 0.00299815 Iteration 6 RMS(Cart)= 0.00000819 RMS(Int)= 0.00300430 Iteration 7 RMS(Cart)= 0.00000256 RMS(Int)= 0.00300623 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00300683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.200936 -0.000050 -0.873540 2 17 0 0.177717 0.000037 4.573313 3 1 0 0.349884 0.000000 3.292497 4 1 0 -1.481633 0.000013 -0.950818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.459999 0.000000 3 H 4.202293 1.292336 0.000000 4 H 1.283027 5.767970 4.621708 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.5632425 0.9502220 0.9472762 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.7970556363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000548 0.000012 0.004375 Rot= 1.000000 0.000000 -0.000394 -0.000001 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671548662 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016611 0.000000006 0.000286509 2 17 0.000673647 -0.000000155 -0.005461386 3 1 -0.000690686 0.000000150 0.005178287 4 1 0.000000427 -0.000000002 -0.000003409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461386 RMS 0.002191929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003743065 RMS 0.001692848 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04665 R2 -0.03043 0.04354 R3 0.01449 0.00126 0.32949 R4 0.07395 -0.06134 0.00068 0.18154 A1 -0.00016 0.00028 0.00013 0.00022 0.00199 A2 -0.01609 0.02279 0.00064 -0.03340 -0.00069 A3 -0.00002 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01304 A3 -0.00003 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00050 0.00236 0.19587 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.52419741D-05 EMin= 2.89602916D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05461505 RMS(Int)= 0.00253752 Iteration 2 RMS(Cart)= 0.00158689 RMS(Int)= 0.00125790 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00125790 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125790 Iteration 1 RMS(Cart)= 0.00044198 RMS(Int)= 0.00037765 Iteration 2 RMS(Cart)= 0.00013260 RMS(Int)= 0.00041542 Iteration 3 RMS(Cart)= 0.00003979 RMS(Int)= 0.00043960 Iteration 4 RMS(Cart)= 0.00001194 RMS(Int)= 0.00044777 Iteration 5 RMS(Cart)= 0.00000358 RMS(Int)= 0.00045030 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00045107 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00045130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00180 0.00000 0.00000 0.00000 10.31790 R2 7.94118 0.00151 0.00000 0.05669 0.05928 8.00047 R3 2.42457 -0.00000 0.00000 -0.00001 -0.00001 2.42456 R4 2.44216 -0.00374 0.00000 -0.01624 -0.01373 2.42843 A1 1.76252 0.00001 0.00000 -0.02942 -0.02942 1.73310 A2 2.87652 0.00074 0.00000 -0.08259 -0.08092 2.79560 A3 3.14160 -0.00000 0.00000 0.00089 0.00089 3.14249 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.086622 0.001800 NO RMS Displacement 0.053511 0.001200 NO Predicted change in Energy=-4.239372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.201355 0.000073 -0.893215 2 17 0 0.134762 0.000249 4.556429 3 1 0 0.395722 -0.000278 3.298134 4 1 0 -1.484097 -0.000044 -0.919896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.460000 0.000000 3 H 4.233664 1.285070 0.000000 4 H 1.283020 5.710590 4.617954 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.1722874 0.9506986 0.9476360 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8363510105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.012304 0.000250 -0.030056 Rot= 0.999994 0.000005 0.003523 -0.000029 Ang= 0.40 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671590255 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023571 -0.000000119 0.000276557 2 17 0.000197172 -0.000000583 -0.001245272 3 1 -0.000216837 0.000000634 0.000971557 4 1 -0.000003906 0.000000069 -0.000002842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245272 RMS 0.000470601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801661 RMS 0.000364929 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.16D-05 DEPred=-4.24D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 5.0454D-01 3.1632D-01 Trust test= 9.81D-01 RLast= 1.05D-01 DXMaxT set to 3.16D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04156 R2 -0.02401 0.03574 R3 0.01468 0.00107 0.32949 R4 0.06133 -0.04570 0.00110 0.15049 A1 0.00002 0.00009 0.00012 0.00064 0.00198 A2 -0.01167 0.01770 0.00055 -0.02290 -0.00079 A3 -0.00003 -0.00005 -0.00000 -0.00007 -0.00000 A2 A3 A2 0.00998 A3 -0.00002 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00067 0.00240 0.15821 0.32949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.94268429D-07 EMin= 2.89485636D-04 Quartic linear search produced a step of 0.21771. Iteration 1 RMS(Cart)= 0.00586707 RMS(Int)= 0.00026753 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00026646 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026646 Iteration 1 RMS(Cart)= 0.00009370 RMS(Int)= 0.00007982 Iteration 2 RMS(Cart)= 0.00002805 RMS(Int)= 0.00008779 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00009288 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00009460 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00009513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00047 0.00000 0.00000 -0.00000 10.31790 R2 8.00047 0.00020 0.01291 -0.00711 0.00634 8.00681 R3 2.42456 0.00000 -0.00000 0.00002 0.00002 2.42457 R4 2.42843 -0.00080 -0.00299 -0.00097 -0.00343 2.42500 A1 1.73310 0.00001 -0.00641 -0.00024 -0.00665 1.72645 A2 2.79560 0.00016 -0.01762 0.01257 -0.00469 2.79091 A3 3.14249 -0.00000 0.00019 0.00017 0.00037 3.14286 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.010921 0.001800 NO RMS Displacement 0.005782 0.001200 NO Predicted change in Energy=-1.385721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.200755 0.000129 -0.896277 2 17 0 0.131634 0.000336 4.553596 3 1 0 0.397813 -0.000391 3.298250 4 1 0 -1.483660 -0.000073 -0.914117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.460000 0.000000 3 H 4.237020 1.283256 0.000000 4 H 1.283029 5.701320 4.613455 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.3208546 0.9507805 0.9477085 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8471933018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000052 0.000110 -0.004879 Rot= 1.000000 0.000002 0.000305 -0.000012 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671591589 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016998 -0.000000176 0.000280057 2 17 -0.000024225 -0.000000196 -0.000180932 3 1 0.000006164 0.000000269 -0.000092057 4 1 0.000001063 0.000000103 -0.000007069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280057 RMS 0.000100253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159758 RMS 0.000076608 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-06 DEPred=-1.39D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 5.3199D-01 3.2634D-02 Trust test= 9.63D-01 RLast= 1.09D-02 DXMaxT set to 3.16D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04198 R2 -0.02494 0.03716 R3 0.01472 0.00104 0.32949 R4 0.06771 -0.05322 0.00111 0.17848 A1 -0.00004 0.00014 0.00013 0.00064 0.00198 A2 -0.01604 0.02231 0.00058 -0.03630 -0.00088 A3 -0.00002 -0.00006 -0.00000 -0.00004 -0.00000 A2 A3 A2 0.01473 A3 -0.00003 0.00029 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00055 0.00243 0.19086 0.32949 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.58605457D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 Iteration 1 RMS(Cart)= 0.03180874 RMS(Int)= 0.00070372 Iteration 2 RMS(Cart)= 0.00046159 RMS(Int)= 0.00027267 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00027267 Iteration 1 RMS(Cart)= 0.00009473 RMS(Int)= 0.00008324 Iteration 2 RMS(Cart)= 0.00002897 RMS(Int)= 0.00009165 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00009715 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00009904 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00016 0.00000 0.00000 -0.00000 10.31790 R2 8.00681 -0.00011 -0.01902 -0.00612 -0.02457 7.98223 R3 2.42457 -0.00000 -0.00005 0.00005 -0.00000 2.42457 R4 2.42500 -0.00002 0.01029 -0.01002 0.00082 2.42582 A1 1.72645 0.00002 0.01995 0.00736 0.02730 1.75375 A2 2.79091 -0.00005 0.01407 0.02438 0.03878 2.82969 A3 3.14286 -0.00000 -0.00110 -0.00120 -0.00230 3.14055 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.051211 0.001800 NO RMS Displacement 0.032002 0.001200 NO Predicted change in Energy=-7.415896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.202662 -0.000205 -0.883211 2 17 0 0.154806 -0.000192 4.565074 3 1 0 0.377266 0.000297 3.300806 4 1 0 -1.484378 0.000100 -0.941216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.459999 0.000000 3 H 4.224016 1.283691 0.000000 4 H 1.283027 5.745098 4.632544 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 299.5814372 0.9503682 0.9473629 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8388652545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003830 -0.000661 0.020151 Rot= 0.999998 -0.000012 -0.002070 0.000070 Ang= -0.24 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671592637 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017833 0.000000144 0.000270741 2 17 0.000020639 0.000000263 -0.000438790 3 1 -0.000041718 -0.000000329 0.000164180 4 1 0.000003245 -0.000000078 0.000003869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438790 RMS 0.000156871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237222 RMS 0.000119464 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-06 DEPred=-7.42D-07 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.3199D-01 1.6042D-01 Trust test= 1.41D+00 RLast= 5.35D-02 DXMaxT set to 3.16D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04391 R2 -0.02749 0.03912 R3 0.01471 0.00116 0.32950 R4 0.07140 -0.06007 0.00114 0.18319 A1 0.00006 0.00038 0.00024 0.00131 0.00266 A2 -0.01698 0.02385 0.00065 -0.03805 -0.00100 A3 -0.00002 -0.00007 -0.00001 -0.00006 -0.00002 A2 A3 A2 0.01544 A3 -0.00003 0.00029 ITU= 1 1 1 0 Eigenvalues --- 0.00022 0.00029 0.00309 0.19952 0.32950 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-9.03729498D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74755 0.88957 -1.63712 Iteration 1 RMS(Cart)= 0.01345233 RMS(Int)= 0.00025377 Iteration 2 RMS(Cart)= 0.00009160 RMS(Int)= 0.00021044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021044 Iteration 1 RMS(Cart)= 0.00007324 RMS(Int)= 0.00006552 Iteration 2 RMS(Cart)= 0.00002265 RMS(Int)= 0.00007218 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00007658 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00007812 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00024 -0.00000 0.00000 0.00000 10.31790 R2 7.98223 -0.00004 -0.00799 -0.00457 -0.01211 7.97012 R3 2.42457 -0.00000 0.00003 -0.00004 -0.00001 2.42456 R4 2.42582 -0.00021 -0.00500 0.00423 -0.00033 2.42549 A1 1.75375 -0.00001 0.00952 -0.00513 0.00440 1.75815 A2 2.82969 0.00000 0.02131 0.00078 0.02233 2.85202 A3 3.14055 0.00000 -0.00112 0.00193 0.00081 3.14136 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.024579 0.001800 NO RMS Displacement 0.013537 0.001200 NO Predicted change in Energy=-2.736100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.202127 -0.000096 -0.879497 2 17 0 0.166271 -0.000011 4.568060 3 1 0 0.364259 0.000059 3.299907 4 1 0 -1.483370 0.000048 -0.947018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.460000 0.000000 3 H 4.217607 1.283516 0.000000 4 H 1.283020 5.756510 4.631426 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5633398 0.9502716 0.9472964 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8400166024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003884 0.000218 0.005451 Rot= 1.000000 0.000004 -0.000908 -0.000024 Ang= 0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671593007 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019834 0.000000038 0.000276104 2 17 -0.000005581 0.000000045 -0.000334333 3 1 -0.000013396 -0.000000064 0.000057860 4 1 -0.000000856 -0.000000019 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334333 RMS 0.000126479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207777 RMS 0.000096219 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.70D-07 DEPred=-2.74D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 2.58D-02 DXMaxT set to 3.16D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04014 R2 -0.02255 0.03273 R3 0.01457 0.00129 0.32951 R4 0.06102 -0.04675 0.00081 0.15512 A1 -0.00195 0.00263 0.00022 -0.00349 0.00263 A2 -0.01225 0.01793 0.00066 -0.02589 0.00050 A3 0.00003 -0.00012 -0.00001 0.00006 -0.00002 A2 A3 A2 0.01054 A3 -0.00006 0.00029 ITU= 0 1 1 1 0 Eigenvalues --- 0.00025 0.00029 0.00281 0.16020 0.32951 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.74818908D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69554 -0.48933 -0.17605 -0.03016 Iteration 1 RMS(Cart)= 0.01558062 RMS(Int)= 0.00034654 Iteration 2 RMS(Cart)= 0.00011194 RMS(Int)= 0.00030062 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030062 Iteration 1 RMS(Cart)= 0.00010338 RMS(Int)= 0.00009421 Iteration 2 RMS(Cart)= 0.00003234 RMS(Int)= 0.00010384 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00011028 Iteration 4 RMS(Cart)= 0.00000316 RMS(Int)= 0.00011257 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00011330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00021 0.00000 0.00000 -0.00000 10.31790 R2 7.97012 -0.00007 -0.01330 0.00002 -0.01264 7.95748 R3 2.42456 0.00000 -0.00001 0.00001 -0.00000 2.42456 R4 2.42549 -0.00013 -0.00016 -0.00002 0.00045 2.42595 A1 1.75815 -0.00000 0.00849 0.00003 0.00851 1.76666 A2 2.85202 -0.00003 0.02339 -0.00000 0.02371 2.87573 A3 3.14136 0.00000 0.00010 0.00014 0.00024 3.14160 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025389 0.001800 NO RMS Displacement 0.015692 0.001200 NO Predicted change in Energy=-2.833709D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.202275 -0.000066 -0.874354 2 17 0 0.179142 0.000040 4.572307 3 1 0 0.350824 -0.000007 3.300082 4 1 0 -1.482658 0.000034 -0.956582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.459999 0.000000 3 H 4.210918 1.283756 0.000000 4 H 1.283020 5.773230 4.634743 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9758453 0.9501177 0.9471766 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8374874292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003316 0.000060 0.007698 Rot= 0.999999 0.000001 -0.001079 -0.000007 Ang= 0.12 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671592972 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019206 0.000000008 0.000278421 2 17 0.000004276 -0.000000014 -0.000474978 3 1 -0.000022344 0.000000008 0.000197029 4 1 -0.000001138 -0.000000003 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474978 RMS 0.000169024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253296 RMS 0.000128170 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.46D-08 DEPred=-2.83D-08 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.82D-02 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04805 R2 -0.03160 0.04228 R3 0.01439 0.00147 0.32952 R4 0.07766 -0.06592 0.00043 0.19028 A1 -0.00100 0.00190 0.00023 -0.00100 0.00243 A2 -0.01605 0.02126 0.00068 -0.03436 0.00009 A3 0.00001 -0.00010 -0.00001 -0.00001 -0.00001 A2 A3 A2 0.01159 A3 -0.00005 0.00029 ITU= -1 0 1 1 1 0 Eigenvalues --- 0.00029 0.00041 0.00271 0.20417 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.44761109D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.27235 0.83529 -0.10764 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00991749 RMS(Int)= 0.00006976 Iteration 2 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31790 -0.00025 0.00000 0.00000 0.00000 10.31791 R2 7.95748 -0.00003 0.00789 0.00020 0.00808 7.96556 R3 2.42456 0.00000 -0.00000 0.00000 0.00000 2.42456 R4 2.42595 -0.00022 -0.00037 -0.00024 -0.00061 2.42534 A1 1.76666 0.00000 -0.00572 0.00010 -0.00562 1.76104 A2 2.87573 -0.00002 -0.01485 0.00007 -0.01478 2.86095 A3 3.14160 -0.00000 -0.00008 0.00015 0.00006 3.14166 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015774 0.001800 NO RMS Displacement 0.009904 0.001200 NO Predicted change in Energy=-1.049979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.202126 -0.000059 -0.877687 2 17 0 0.171074 0.000054 4.569544 3 1 0 0.359171 -0.000026 3.299969 4 1 0 -1.483086 0.000030 -0.950375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.460000 0.000000 3 H 4.215194 1.283434 0.000000 4 H 1.283021 5.762443 4.632422 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8267778 0.9502169 0.9472544 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8400474414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001991 0.000016 -0.005007 Rot= 1.000000 0.000000 0.000681 -0.000002 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671593063 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019039 0.000000001 0.000277144 2 17 -0.000016296 -0.000000019 -0.000284442 3 1 -0.000002222 0.000000018 0.000007436 4 1 -0.000000520 0.000000001 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284442 RMS 0.000114893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193228 RMS 0.000088005 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.04D-08 DEPred=-1.05D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 1.78D-02 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04447 R2 -0.02868 0.03857 R3 0.01453 0.00124 0.32953 R4 0.06776 -0.05853 0.00069 0.16295 A1 -0.00073 0.00199 0.00026 -0.00008 0.00250 A2 -0.01413 0.01875 0.00053 -0.02968 0.00011 A3 0.00000 -0.00011 -0.00001 -0.00001 -0.00001 A2 A3 A2 0.00999 A3 -0.00005 0.00029 ITU= 0 -1 0 1 1 1 0 Eigenvalues --- 0.00029 0.00040 0.00281 0.17844 0.32954 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.59489054D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.65122 0.34878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00356045 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00000587 RMS(Int)= 0.00000938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31791 -0.00019 -0.00000 0.00000 0.00000 10.31791 R2 7.96556 -0.00008 -0.00282 0.00020 -0.00263 7.96293 R3 2.42456 0.00000 -0.00000 0.00000 0.00000 2.42456 R4 2.42534 -0.00009 0.00021 -0.00024 -0.00004 2.42530 A1 1.76104 0.00000 0.00196 0.00018 0.00214 1.76318 A2 2.86095 -0.00004 0.00515 0.00005 0.00520 2.86614 A3 3.14166 -0.00000 -0.00002 0.00004 0.00002 3.14168 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005514 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-5.574798D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.202210 -0.000056 -0.876490 2 17 0 0.173953 0.000059 4.570537 3 1 0 0.356253 -0.000032 3.300139 4 1 0 -1.482964 0.000029 -0.952734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.460001 0.000000 3 H 4.213800 1.283411 0.000000 4 H 1.283021 5.766446 4.633535 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.5974504 0.9501789 0.9472241 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.8397598361 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000670 0.000006 0.001797 Rot= 1.000000 0.000000 -0.000245 -0.000001 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671593069 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018786 -0.000000002 0.000277370 2 17 -0.000019981 -0.000000023 -0.000270656 3 1 0.000001574 0.000000023 -0.000006599 4 1 -0.000000379 0.000000002 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277370 RMS 0.000112171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189352 RMS 0.000086270 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 89 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.61D-09 DEPred=-5.57D-09 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.21D-03 DXMaxT set to 1.58D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04558 R2 -0.03010 0.03935 R3 0.01457 0.00113 0.32954 R4 0.07005 -0.06215 0.00072 0.16712 A1 -0.00033 0.00178 0.00027 0.00106 0.00251 A2 -0.01531 0.01950 0.00046 -0.03258 -0.00010 A3 -0.00001 -0.00010 -0.00001 -0.00005 -0.00001 A2 A3 A2 0.01056 A3 -0.00005 0.00029 ITU= 0 0 -1 0 1 1 1 0 Eigenvalues --- 0.00029 0.00034 0.00289 0.18566 0.32954 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.79263923D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.85972 0.14028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047018 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.31791 -0.00019 -0.00000 0.00000 -0.00000 10.31791 R2 7.96293 -0.00009 0.00037 0.00003 0.00039 7.96332 R3 2.42456 0.00000 -0.00000 0.00000 0.00000 2.42456 R4 2.42530 -0.00008 0.00001 0.00001 0.00002 2.42531 A1 1.76318 0.00000 -0.00030 0.00022 -0.00008 1.76310 A2 2.86614 -0.00005 -0.00073 -0.00008 -0.00081 2.86534 A3 3.14168 -0.00000 -0.00000 -0.00006 -0.00007 3.14162 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-4.443027D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.46 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.2138 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2834 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.0228 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 164.218 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881344 RMS(Int)= 0.00797436 Iteration 2 RMS(Cart)= 0.00003829 RMS(Int)= 0.00797432 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00797432 Iteration 1 RMS(Cart)= 0.00274397 RMS(Int)= 0.00248833 Iteration 2 RMS(Cart)= 0.00085576 RMS(Int)= 0.00274261 Iteration 3 RMS(Cart)= 0.00026712 RMS(Int)= 0.00291230 Iteration 4 RMS(Cart)= 0.00008341 RMS(Int)= 0.00297224 Iteration 5 RMS(Cart)= 0.00002604 RMS(Int)= 0.00299157 Iteration 6 RMS(Cart)= 0.00000813 RMS(Int)= 0.00299767 Iteration 7 RMS(Cart)= 0.00000254 RMS(Int)= 0.00299958 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00300018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.203384 -0.000064 -0.883591 2 17 0 0.179021 0.000045 4.583050 3 1 0 0.353487 -0.000013 3.302587 4 1 0 -1.484092 0.000032 -0.960595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.479999 0.000000 3 H 4.223055 1.292294 0.000000 4 H 1.283021 5.787741 4.642351 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.3078792 0.9432745 0.9403691 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6787278502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000542 -0.000017 0.004479 Rot= 1.000000 -0.000000 -0.000399 0.000002 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671538529 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016230 0.000000006 0.000279339 2 17 0.000681699 -0.000000242 -0.005440137 3 1 -0.000698304 0.000000237 0.005164231 4 1 0.000000375 -0.000000002 -0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440137 RMS 0.002185082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003735239 RMS 0.001688402 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04558 R2 -0.03010 0.03935 R3 0.01457 0.00113 0.32954 R4 0.07005 -0.06215 0.00072 0.16712 A1 -0.00033 0.00178 0.00027 0.00106 0.00251 A2 -0.01531 0.01950 0.00046 -0.03258 -0.00010 A3 -0.00001 -0.00010 -0.00001 -0.00005 -0.00001 A2 A3 A2 0.01056 A3 -0.00005 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00034 0.00288 0.18537 0.32954 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.46339878D-05 EMin= 2.89780624D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03445494 RMS(Int)= 0.00098842 Iteration 2 RMS(Cart)= 0.00064903 RMS(Int)= 0.00047144 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00047144 Iteration 1 RMS(Cart)= 0.00016460 RMS(Int)= 0.00014389 Iteration 2 RMS(Cart)= 0.00005016 RMS(Int)= 0.00015840 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00016784 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00017109 Iteration 5 RMS(Cart)= 0.00000142 RMS(Int)= 0.00017211 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.35570 -0.00178 0.00000 0.00000 0.00000 10.35570 R2 7.98042 0.00151 0.00000 0.04124 0.04223 8.02264 R3 2.42456 -0.00000 0.00000 -0.00002 -0.00002 2.42454 R4 2.44208 -0.00374 0.00000 -0.01620 -0.01524 2.42684 A1 1.76310 0.00001 0.00000 -0.02025 -0.02025 1.74285 A2 2.87392 0.00074 0.00000 -0.05083 -0.05024 2.82368 A3 3.14162 -0.00000 0.00000 0.00184 0.00184 3.14345 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.053462 0.001800 NO RMS Displacement 0.034026 0.001200 NO Predicted change in Energy=-4.227365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.203396 0.000180 -0.897135 2 17 0 0.152325 0.000465 4.571307 3 1 0 0.381778 -0.000563 3.307742 4 1 0 -1.485675 -0.000082 -0.940461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.480000 0.000000 3 H 4.245400 1.284230 0.000000 4 H 1.283010 5.750011 4.640540 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 298.1393222 0.9435751 0.9405983 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.7215273357 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.007372 0.000495 -0.020849 Rot= 0.999998 0.000011 0.002199 -0.000056 Ang= 0.25 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671581875 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000022577 -0.000000234 0.000273168 2 17 0.000078807 -0.000000758 -0.000761293 3 1 -0.000096131 0.000000862 0.000492401 4 1 -0.000005253 0.000000131 -0.000004276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761293 RMS 0.000275780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440014 RMS 0.000210889 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-05 DEPred=-4.23D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 2.6600D-01 2.1114D-01 Trust test= 1.03D+00 RLast= 7.04D-02 DXMaxT set to 2.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04314 R2 -0.02691 0.03540 R3 0.01470 0.00099 0.32954 R4 0.06435 -0.05475 0.00102 0.15383 A1 -0.00005 0.00149 0.00027 0.00171 0.00251 A2 -0.01323 0.01705 0.00039 -0.02778 -0.00024 A3 -0.00003 -0.00008 -0.00001 -0.00009 -0.00001 A2 A3 A2 0.00910 A3 -0.00004 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00036 0.00296 0.16880 0.32954 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.29370934D-07 EMin= 2.89561960D-04 Quartic linear search produced a step of 0.09676. Iteration 1 RMS(Cart)= 0.01879135 RMS(Int)= 0.00028271 Iteration 2 RMS(Cart)= 0.00015223 RMS(Int)= 0.00016724 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016724 Iteration 1 RMS(Cart)= 0.00005799 RMS(Int)= 0.00005174 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00005700 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00006047 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00006168 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00006206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.35570 -0.00033 0.00000 0.00000 -0.00000 10.35570 R2 8.02264 0.00006 0.00409 -0.01654 -0.01210 8.01054 R3 2.42454 0.00001 -0.00000 0.00002 0.00002 2.42456 R4 2.42684 -0.00044 -0.00147 -0.00105 -0.00218 2.42466 A1 1.74285 0.00001 -0.00196 0.01571 0.01375 1.75660 A2 2.82368 0.00005 -0.00486 0.02981 0.02514 2.84882 A3 3.14345 -0.00000 0.00018 -0.00100 -0.00082 3.14263 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000159 0.000300 YES Maximum Displacement 0.027592 0.001800 NO RMS Displacement 0.018874 0.001200 NO Predicted change in Energy=-1.079674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.204250 0.000068 -0.890381 2 17 0 0.166926 0.000268 4.577033 3 1 0 0.367999 -0.000306 3.309810 4 1 0 -1.485642 -0.000030 -0.955010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.480000 0.000000 3 H 4.238995 1.283077 0.000000 4 H 1.283021 5.773603 4.650234 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0698898 0.9433490 0.9404121 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.7243383212 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002877 -0.000229 0.010230 Rot= 0.999999 -0.000005 -0.001274 0.000026 Ang= -0.15 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671582589 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015242 -0.000000118 0.000270285 2 17 -0.000045385 -0.000000120 -0.000077246 3 1 0.000027525 0.000000174 -0.000192156 4 1 0.000002618 0.000000065 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270285 RMS 0.000099583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142545 RMS 0.000079690 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 90 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.14D-07 DEPred=-1.08D-06 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 3.5509D-01 9.3588D-02 Trust test= 6.61D-01 RLast= 3.12D-02 DXMaxT set to 2.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04772 R2 -0.03248 0.04191 R3 0.01450 0.00123 0.32954 R4 0.07641 -0.06912 0.00051 0.18524 A1 -0.00006 0.00154 0.00027 0.00164 0.00251 A2 -0.01718 0.02153 0.00055 -0.03780 -0.00019 A3 -0.00001 -0.00010 -0.00001 -0.00005 -0.00001 A2 A3 A2 0.01209 A3 -0.00005 0.00029 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00043 0.00290 0.20706 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.95843069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47093 -0.47093 Iteration 1 RMS(Cart)= 0.00850849 RMS(Int)= 0.00009730 Iteration 2 RMS(Cart)= 0.00003333 RMS(Int)= 0.00008435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008435 Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00002635 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00003082 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00003145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.35570 -0.00013 -0.00000 0.00000 -0.00000 10.35570 R2 8.01054 -0.00014 -0.00570 -0.00126 -0.00678 8.00376 R3 2.42456 -0.00000 0.00001 -0.00002 -0.00001 2.42455 R4 2.42466 0.00005 -0.00103 0.00145 0.00060 2.42526 A1 1.75660 0.00000 0.00648 -0.00037 0.00610 1.76270 A2 2.84882 -0.00007 0.01184 -0.00029 0.01165 2.86047 A3 3.14263 -0.00000 -0.00039 -0.00057 -0.00096 3.14168 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012534 0.001800 NO RMS Displacement 0.008542 0.001200 NO Predicted change in Energy=-8.726390D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.204621 -0.000056 -0.887183 2 17 0 0.173559 0.000058 4.579752 3 1 0 0.361587 -0.000031 3.310207 4 1 0 -1.485493 0.000029 -0.961324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.479999 0.000000 3 H 4.235407 1.283394 0.000000 4 H 1.283016 5.784113 4.653781 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8927666 0.9432513 0.9403326 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.7215116605 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001321 -0.000249 0.004865 Rot= 1.000000 -0.000005 -0.000577 0.000028 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671582707 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017833 -0.000000001 0.000270019 2 17 -0.000018575 -0.000000021 -0.000264214 3 1 0.000000504 0.000000021 -0.000005801 4 1 0.000000238 0.000000002 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270019 RMS 0.000109322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184582 RMS 0.000084035 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 90 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-07 DEPred=-8.73D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.48D-02 DXMaxT set to 2.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04734 R2 -0.03195 0.04120 R3 0.01450 0.00125 0.32955 R4 0.07595 -0.06834 0.00046 0.18512 A1 -0.00021 0.00171 0.00026 0.00134 0.00249 A2 -0.01744 0.02172 0.00059 -0.03858 -0.00016 A3 -0.00000 -0.00011 -0.00001 -0.00003 -0.00001 A2 A3 A2 0.01238 A3 -0.00005 0.00029 ITU= 0 1 1 0 Eigenvalues --- 0.00029 0.00031 0.00289 0.20596 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.41054913D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.17400 -0.13065 -0.04335 Iteration 1 RMS(Cart)= 0.00228271 RMS(Int)= 0.00001721 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001686 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.35570 -0.00018 -0.00000 0.00000 0.00000 10.35570 R2 8.00376 -0.00009 -0.00170 -0.00003 -0.00170 8.00206 R3 2.42455 -0.00000 -0.00000 -0.00000 -0.00000 2.42455 R4 2.42526 -0.00008 0.00001 0.00001 0.00005 2.42532 A1 1.76270 0.00000 0.00166 -0.00009 0.00157 1.76427 A2 2.86047 -0.00004 0.00312 0.00004 0.00317 2.86364 A3 3.14168 -0.00000 -0.00020 0.00009 -0.00011 3.14157 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003402 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-1.620855D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.48 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.2354 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2834 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.9953 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.8928 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882295 RMS(Int)= 0.00797110 Iteration 2 RMS(Cart)= 0.00003850 RMS(Int)= 0.00797105 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00797105 Iteration 1 RMS(Cart)= 0.00274407 RMS(Int)= 0.00248477 Iteration 2 RMS(Cart)= 0.00085499 RMS(Int)= 0.00273856 Iteration 3 RMS(Cart)= 0.00026664 RMS(Int)= 0.00290776 Iteration 4 RMS(Cart)= 0.00008318 RMS(Int)= 0.00296746 Iteration 5 RMS(Cart)= 0.00002595 RMS(Int)= 0.00298670 Iteration 6 RMS(Cart)= 0.00000810 RMS(Int)= 0.00299276 Iteration 7 RMS(Cart)= 0.00000253 RMS(Int)= 0.00299466 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00299525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.205859 -0.000070 -0.893352 2 17 0 0.180854 0.000033 4.593035 3 1 0 0.356561 0.000001 3.312756 4 1 0 -1.486524 0.000036 -0.970988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.499999 0.000000 3 H 4.243544 1.292280 0.000000 4 H 1.283015 5.808485 4.663414 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.2069132 0.9363936 0.9335295 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.5610011209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001082 -0.000029 0.005876 Rot= 1.000000 -0.000001 -0.000586 0.000003 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671528384 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015862 0.000000012 0.000272199 2 17 0.000687286 -0.000000132 -0.005435223 3 1 -0.000703505 0.000000125 0.005166328 4 1 0.000000357 -0.000000005 -0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.005435223 RMS 0.002184686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003737290 RMS 0.001688683 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04734 R2 -0.03195 0.04120 R3 0.01450 0.00125 0.32955 R4 0.07595 -0.06834 0.00046 0.18512 A1 -0.00021 0.00171 0.00026 0.00134 0.00249 A2 -0.01744 0.02172 0.00059 -0.03858 -0.00016 A3 -0.00000 -0.00011 -0.00001 -0.00003 -0.00001 A2 A3 A2 0.01238 A3 -0.00005 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00031 0.00287 0.20543 0.32955 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.73943036D-05 EMin= 2.89709474D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09464492 RMS(Int)= 0.00745753 Iteration 2 RMS(Cart)= 0.00441193 RMS(Int)= 0.00364911 Iteration 3 RMS(Cart)= 0.00002891 RMS(Int)= 0.00364905 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00364905 Iteration 1 RMS(Cart)= 0.00129737 RMS(Int)= 0.00105519 Iteration 2 RMS(Cart)= 0.00037499 RMS(Int)= 0.00115861 Iteration 3 RMS(Cart)= 0.00010846 RMS(Int)= 0.00122226 Iteration 4 RMS(Cart)= 0.00003137 RMS(Int)= 0.00124294 Iteration 5 RMS(Cart)= 0.00000908 RMS(Int)= 0.00124910 Iteration 6 RMS(Cart)= 0.00000263 RMS(Int)= 0.00125089 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00125141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00178 0.00000 0.00000 0.00000 10.39349 R2 8.01914 0.00151 0.00000 0.08723 0.09450 8.11364 R3 2.42455 -0.00000 0.00000 -0.00001 -0.00001 2.42453 R4 2.44206 -0.00374 0.00000 -0.01663 -0.00969 2.43237 A1 1.76427 0.00001 0.00000 -0.05473 -0.05473 1.70954 A2 2.87228 0.00075 0.00000 -0.14119 -0.13571 2.73656 A3 3.14157 0.00000 0.00000 0.00370 0.00370 3.14526 Item Value Threshold Converged? Maximum Force 0.002948 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.144278 0.001800 NO RMS Displacement 0.091912 0.001200 NO Predicted change in Energy=-4.213430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.206203 0.000492 -0.927251 2 17 0 0.107463 0.000966 4.563797 3 1 0 0.432910 -0.001218 3.318467 4 1 0 -1.489138 -0.000240 -0.913562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.293552 1.287155 0.000000 4 H 1.283008 5.705314 4.648047 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 285.6559822 0.9372524 0.9341873 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.5924484713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.020806 0.001136 -0.051800 Rot= 0.999982 0.000021 0.006005 -0.000137 Ang= 0.69 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671560964 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024334 -0.000000553 0.000265188 2 17 0.000577267 -0.000004521 -0.002431867 3 1 -0.000596352 0.000004742 0.002174962 4 1 -0.000005249 0.000000332 -0.000008284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431867 RMS 0.000974866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001745687 RMS 0.000771244 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-05 DEPred=-4.21D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 3.5509D-01 5.2351D-01 Trust test= 7.73D-01 RLast= 1.75D-01 DXMaxT set to 3.55D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03324 R2 -0.01494 0.02100 R3 0.01488 0.00084 0.32955 R4 0.04127 -0.02716 0.00130 0.10119 A1 0.00064 0.00080 0.00025 0.00320 0.00248 A2 -0.00633 0.00905 0.00040 -0.01276 -0.00058 A3 -0.00006 -0.00005 -0.00001 -0.00015 -0.00001 A2 A3 A2 0.00528 A3 -0.00002 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00083 0.00323 0.10178 0.32955 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.39633728D-05 EMin= 2.89418712D-04 Quartic linear search produced a step of 0.16255. Iteration 1 RMS(Cart)= 0.08209033 RMS(Int)= 0.00491550 Iteration 2 RMS(Cart)= 0.00284057 RMS(Int)= 0.00253627 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00253626 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00253626 Iteration 1 RMS(Cart)= 0.00087962 RMS(Int)= 0.00077922 Iteration 2 RMS(Cart)= 0.00027014 RMS(Int)= 0.00085816 Iteration 3 RMS(Cart)= 0.00008299 RMS(Int)= 0.00090997 Iteration 4 RMS(Cart)= 0.00002550 RMS(Int)= 0.00092795 Iteration 5 RMS(Cart)= 0.00000783 RMS(Int)= 0.00093365 Iteration 6 RMS(Cart)= 0.00000241 RMS(Int)= 0.00093542 Iteration 7 RMS(Cart)= 0.00000074 RMS(Int)= 0.00093596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00079 0.00000 0.00000 -0.00000 10.39349 R2 8.11364 0.00053 0.01536 -0.07014 -0.04942 8.06422 R3 2.42453 0.00001 -0.00000 0.00008 0.00007 2.42461 R4 2.43237 -0.00175 -0.00157 -0.02155 -0.01790 2.41447 A1 1.70954 0.00002 -0.00890 0.07717 0.06827 1.77781 A2 2.73656 0.00046 -0.02206 0.12073 0.10168 2.83824 A3 3.14526 -0.00000 0.00060 -0.00961 -0.00901 3.13626 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.132620 0.001800 NO RMS Displacement 0.083162 0.001200 NO Predicted change in Energy=-3.468981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.211146 -0.000882 -0.896044 2 17 0 0.168918 -0.001100 4.590808 3 1 0 0.378452 0.001460 3.330428 4 1 0 -1.491192 0.000522 -0.983741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.499999 0.000000 3 H 4.267399 1.277681 0.000000 4 H 1.283048 5.816492 4.701875 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.5447778 0.9361902 0.9333023 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6254544003 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.010731 -0.002706 0.047532 Rot= 0.999985 -0.000038 -0.005446 0.000290 Ang= -0.63 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671553442 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000000456 0.000000651 0.000239541 2 17 -0.000578079 -0.000005965 0.003176282 3 1 0.000553266 0.000005666 -0.003432690 4 1 0.000025269 -0.000000352 0.000016868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432690 RMS 0.001371458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386369 RMS 0.001073475 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.52D-06 DEPred=-3.47D-05 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.34D-01 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04967 R2 -0.03421 0.04226 R3 0.01467 0.00114 0.32955 R4 0.08138 -0.07462 0.00079 0.19903 A1 -0.00005 0.00155 0.00026 0.00151 0.00250 A2 -0.01858 0.02260 0.00059 -0.04289 -0.00011 A3 -0.00005 -0.00006 -0.00001 -0.00013 -0.00001 A2 A3 A2 0.01392 A3 -0.00003 0.00029 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00095 0.00297 0.22344 0.32955 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44597038D-06 EMin= 2.90009513D-04 Quartic linear search produced a step of -0.60841. Iteration 1 RMS(Cart)= 0.07948676 RMS(Int)= 0.00410444 Iteration 2 RMS(Cart)= 0.00293361 RMS(Int)= 0.00016601 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00016595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016595 Iteration 1 RMS(Cart)= 0.00005900 RMS(Int)= 0.00004876 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00005357 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00005657 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00005756 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 0.00087 0.00000 0.00000 0.00000 10.39349 R2 8.06422 -0.00112 0.03007 0.01264 0.04304 8.10726 R3 2.42461 -0.00003 -0.00004 0.00000 -0.00004 2.42457 R4 2.41447 0.00239 0.01089 -0.00011 0.01110 2.42557 A1 1.77781 -0.00004 -0.04154 -0.03341 -0.07495 1.70286 A2 2.83824 -0.00060 -0.06186 -0.02240 -0.08402 2.75422 A3 3.13626 -0.00000 0.00548 0.02233 0.02780 3.16406 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.140039 0.001800 NO RMS Displacement 0.079658 0.001200 NO Predicted change in Energy=-8.486224D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.204306 0.003310 -0.927973 2 17 0 0.115143 0.005585 4.562741 3 1 0 0.421384 -0.007239 3.316319 4 1 0 -1.487189 -0.001656 -0.909636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.290177 1.283556 0.000000 4 H 1.283025 5.702143 4.636958 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 287.8169117 0.9372948 0.9342529 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6147533815 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004775 0.005433 -0.001631 Rot= 1.000000 0.000134 -0.000485 -0.000308 Ang= 0.07 deg. B after Tr= -0.005489 0.008345 -0.049268 Rot= 0.999987 0.000146 0.004961 -0.000913 Ang= 0.58 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671569532 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000010551 -0.000003462 0.000277330 2 17 0.000024781 -0.000005225 -0.000362562 3 1 -0.000038742 0.000006585 0.000104288 4 1 0.000003410 0.000002102 -0.000019056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362562 RMS 0.000135992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206817 RMS 0.000102367 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.57D-06 DEPred=-8.49D-07 R= 1.01D+01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 2.9860D-01 8.4677D-02 Trust test= 1.01D+01 RLast= 2.82D-02 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04157 R2 -0.02784 0.03739 R3 0.01454 0.00127 0.32955 R4 0.06654 -0.06399 0.00049 0.17595 A1 -0.00130 0.00261 0.00026 -0.00086 0.00242 A2 -0.01819 0.02308 0.00068 -0.04567 0.00007 A3 0.00013 -0.00021 -0.00001 0.00021 0.00000 A2 A3 A2 0.01678 A3 -0.00006 0.00029 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00070 0.00363 0.20547 0.32955 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.13324986D-06 EMin= 2.78863134D-04 Quartic linear search produced a step of 0.06398. Iteration 1 RMS(Cart)= 0.05028016 RMS(Int)= 0.00180952 Iteration 2 RMS(Cart)= 0.00141388 RMS(Int)= 0.00043406 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00043406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043406 Iteration 1 RMS(Cart)= 0.00015231 RMS(Int)= 0.00013068 Iteration 2 RMS(Cart)= 0.00004582 RMS(Int)= 0.00014377 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00015217 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00015502 Iteration 5 RMS(Cart)= 0.00000125 RMS(Int)= 0.00015590 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00021 0.00000 0.00000 0.00000 10.39349 R2 8.10726 -0.00005 -0.00041 -0.03228 -0.03179 8.07547 R3 2.42457 -0.00000 0.00000 -0.00002 -0.00002 2.42455 R4 2.42557 -0.00016 -0.00044 0.00007 0.00050 2.42607 A1 1.70286 0.00005 -0.00043 0.05282 0.05239 1.75525 A2 2.75422 -0.00000 0.00113 0.04457 0.04627 2.80050 A3 3.16406 -0.00001 0.00120 -0.03151 -0.03031 3.13375 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.093885 0.001800 NO RMS Displacement 0.050903 0.001200 NO Predicted change in Energy=-1.972846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.209091 -0.001428 -0.905871 2 17 0 0.146097 -0.001693 4.582648 3 1 0 0.399016 0.002211 3.323993 4 1 0 -1.490989 0.000909 -0.959318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.273354 1.283821 0.000000 4 H 1.283014 5.778706 4.681759 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 296.0236968 0.9365744 0.9336206 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.5996215943 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002291 -0.009331 0.034547 Rot= 0.999995 -0.000149 -0.002919 0.000964 Ang= -0.35 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671571499 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020668 0.000001062 0.000247313 2 17 0.000050295 0.000002235 -0.000519424 3 1 -0.000074052 -0.000002702 0.000261477 4 1 0.000003088 -0.000000595 0.000010634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519424 RMS 0.000184371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274912 RMS 0.000141995 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.97D-06 DEPred=-1.97D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 2.9860D-01 2.4767D-01 Trust test= 9.97D-01 RLast= 8.26D-02 DXMaxT set to 2.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04985 R2 -0.03534 0.04367 R3 0.01448 0.00133 0.32955 R4 0.08451 -0.08066 0.00035 0.21270 A1 -0.00268 0.00369 0.00030 -0.00388 0.00324 A2 -0.02100 0.02554 0.00070 -0.05053 0.00039 A3 0.00025 -0.00030 -0.00001 0.00051 -0.00008 A2 A3 A2 0.01687 A3 -0.00009 0.00030 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00047 0.00411 0.24448 0.32956 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.38072725D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20399 -0.20399 Iteration 1 RMS(Cart)= 0.01204979 RMS(Int)= 0.00020788 Iteration 2 RMS(Cart)= 0.00008096 RMS(Int)= 0.00016852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016852 Iteration 1 RMS(Cart)= 0.00005889 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00005655 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00005991 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00006106 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00025 0.00000 0.00000 -0.00000 10.39349 R2 8.07547 -0.00001 -0.00648 -0.00589 -0.01202 8.06345 R3 2.42455 -0.00000 -0.00000 -0.00000 -0.00001 2.42454 R4 2.42607 -0.00027 0.00010 -0.00097 -0.00052 2.42555 A1 1.75525 -0.00003 0.01069 -0.00779 0.00290 1.75815 A2 2.80050 0.00003 0.00944 0.01075 0.02040 2.82090 A3 3.13375 0.00000 -0.00618 0.00943 0.00325 3.13700 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.022683 0.001800 NO RMS Displacement 0.012120 0.001200 NO Predicted change in Energy=-3.918338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.208369 -0.000958 -0.902737 2 17 0 0.156329 -0.000917 4.585158 3 1 0 0.387012 0.001198 3.322514 4 1 0 -1.489940 0.000677 -0.963483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.266993 1.283545 0.000000 4 H 1.283011 5.787712 4.678965 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 298.7806200 0.9365060 0.9335798 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6019283507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.003851 0.000942 0.004565 Rot= 1.000000 0.000018 -0.000785 -0.000101 Ang= 0.09 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572139 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020784 0.000000619 0.000253007 2 17 0.000011249 0.000000999 -0.000359003 3 1 -0.000032844 -0.000001277 0.000099125 4 1 0.000000811 -0.000000341 0.000006872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359003 RMS 0.000130515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207303 RMS 0.000099922 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -6.40D-07 DEPred=-3.92D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 2.48D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05373 R2 -0.03913 0.04718 R3 0.01487 0.00091 0.32955 R4 0.09249 -0.08902 0.00116 0.22576 A1 -0.00315 0.00379 0.00023 -0.00620 0.00282 A2 -0.02252 0.02733 0.00052 -0.05183 0.00123 A3 0.00027 -0.00028 -0.00000 0.00065 -0.00005 A2 A3 A2 0.01649 A3 -0.00014 0.00029 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00019 0.00029 0.00291 0.26048 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.22782322D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.84844 -0.15156 Iteration 1 RMS(Cart)= 0.03590986 RMS(Int)= 0.00133661 Iteration 2 RMS(Cart)= 0.00063601 RMS(Int)= 0.00091707 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00091707 Iteration 1 RMS(Cart)= 0.00031478 RMS(Int)= 0.00028736 Iteration 2 RMS(Cart)= 0.00009856 RMS(Int)= 0.00031676 Iteration 3 RMS(Cart)= 0.00003086 RMS(Int)= 0.00033645 Iteration 4 RMS(Cart)= 0.00000966 RMS(Int)= 0.00034343 Iteration 5 RMS(Cart)= 0.00000303 RMS(Int)= 0.00034568 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00034640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00021 -0.00000 0.00000 -0.00000 10.39349 R2 8.06345 -0.00005 -0.02886 -0.00585 -0.03273 8.03072 R3 2.42454 -0.00000 -0.00002 0.00001 -0.00001 2.42453 R4 2.42555 -0.00015 -0.00097 0.00047 0.00144 2.42699 A1 1.75815 -0.00002 0.01373 0.00186 0.01559 1.77374 A2 2.82090 -0.00001 0.04781 0.00906 0.05784 2.87873 A3 3.13700 0.00000 0.00191 0.00014 0.00205 3.13906 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.062991 0.001800 NO RMS Displacement 0.036355 0.001200 NO Predicted change in Energy=-2.279195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.207779 -0.000684 -0.891626 2 17 0 0.186736 -0.000415 4.594206 3 1 0 0.353679 0.000537 3.320795 4 1 0 -1.487604 0.000563 -0.981924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.499999 0.000000 3 H 4.249674 1.284308 0.000000 4 H 1.283007 5.822083 4.680141 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 306.9117275 0.9362127 0.9333656 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.5971797929 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.009280 0.000568 0.016461 Rot= 0.999997 0.000014 -0.002456 -0.000067 Ang= 0.28 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572020 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000020192 0.000000323 0.000263223 2 17 0.000047967 0.000000882 -0.000809093 3 1 -0.000065828 -0.000001040 0.000544782 4 1 -0.000002331 -0.000000165 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809093 RMS 0.000292654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463616 RMS 0.000222778 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= 1.19D-07 DEPred=-2.28D-07 R=-5.23D-01 Trust test=-5.23D-01 RLast= 6.83D-02 DXMaxT set to 1.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04963 R2 -0.03403 0.04084 R3 0.01464 0.00112 0.32954 R4 0.08270 -0.07640 0.00071 0.20331 A1 -0.00042 0.00099 0.00019 0.00030 0.00231 A2 -0.01870 0.02232 0.00055 -0.04303 -0.00030 A3 -0.00001 0.00001 0.00000 -0.00000 -0.00001 A2 A3 A2 0.01310 A3 0.00000 0.00029 ITU= -1 0 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00043 0.00257 0.22458 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.68907756D-06. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: -0.07044 2.63947 -1.56903 0.00000 Iteration 1 RMS(Cart)= 0.02078676 RMS(Int)= 0.00044276 Iteration 2 RMS(Cart)= 0.00020567 RMS(Int)= 0.00032546 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00032546 Iteration 1 RMS(Cart)= 0.00011284 RMS(Int)= 0.00010067 Iteration 2 RMS(Cart)= 0.00003484 RMS(Int)= 0.00011089 Iteration 3 RMS(Cart)= 0.00001076 RMS(Int)= 0.00011764 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00011999 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00012074 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00012098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00035 0.00000 0.00000 0.00000 10.39349 R2 8.03072 0.00009 0.01618 -0.00048 0.01638 8.04710 R3 2.42453 0.00000 -0.00000 0.00001 0.00000 2.42454 R4 2.42699 -0.00046 -0.00236 0.00049 -0.00120 2.42579 A1 1.77374 -0.00000 -0.01215 -0.00104 -0.01318 1.76056 A2 2.87873 0.00003 -0.02990 0.00001 -0.02951 2.84922 A3 3.13906 0.00000 0.00290 -0.00083 0.00208 3.14113 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.031197 0.001800 NO RMS Displacement 0.020624 0.001200 NO Predicted change in Energy=-6.930415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.207131 -0.000425 -0.898915 2 17 0 0.170261 0.000023 4.588121 3 1 0 0.370188 -0.000033 3.320112 4 1 0 -1.488286 0.000435 -0.967866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.258343 1.283674 0.000000 4 H 1.283010 5.798256 4.673401 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3886995 0.9364308 0.9335398 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6028227355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003651 0.000522 -0.010999 Rot= 0.999999 0.000011 0.001407 -0.000057 Ang= 0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572532 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018700 0.000000106 0.000262274 2 17 0.000012321 0.000000061 -0.000435352 3 1 -0.000030398 -0.000000109 0.000172615 4 1 -0.000000622 -0.000000058 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435352 RMS 0.000155333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233651 RMS 0.000117834 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.12D-07 DEPred=-6.93D-07 R= 7.39D-01 Trust test= 7.39D-01 RLast= 3.63D-02 DXMaxT set to 1.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05159 R2 -0.03865 0.04708 R3 0.01419 0.00150 0.32956 R4 0.08408 -0.08490 -0.00047 0.19818 A1 -0.00231 0.00284 0.00022 -0.00453 0.00214 A2 -0.01981 0.02435 0.00074 -0.04432 0.00088 A3 0.00014 -0.00014 0.00000 0.00037 0.00001 A2 A3 A2 0.01351 A3 -0.00010 0.00029 ITU= 0 -1 0 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00053 0.00222 0.23424 0.32958 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.38280273D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.26400 0.11076 -0.37476 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00853852 RMS(Int)= 0.00009816 Iteration 2 RMS(Cart)= 0.00003830 RMS(Int)= 0.00007858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007858 Iteration 1 RMS(Cart)= 0.00002718 RMS(Int)= 0.00002452 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00002702 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00002868 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00023 -0.00000 0.00000 -0.00000 10.39349 R2 8.04710 -0.00003 -0.00794 0.00048 -0.00729 8.03981 R3 2.42454 0.00000 -0.00000 -0.00000 -0.00000 2.42453 R4 2.42579 -0.00020 0.00022 -0.00059 -0.00021 2.42559 A1 1.76056 -0.00000 0.00236 0.00032 0.00268 1.76324 A2 2.84922 -0.00001 0.01388 0.00018 0.01415 2.86337 A3 3.14113 0.00000 0.00132 0.00047 0.00178 3.14292 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015620 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-3.232110D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.206805 -0.000196 -0.896641 2 17 0 0.177544 0.000403 4.589912 3 1 0 0.361922 -0.000530 3.319659 4 1 0 -1.487629 0.000323 -0.971478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.499999 0.000000 3 H 4.254484 1.283566 0.000000 4 H 1.283008 5.805330 4.672761 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.2633728 0.9363716 0.9334987 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6034640887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002468 0.000460 0.003311 Rot= 1.000000 0.000009 -0.000574 -0.000050 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572585 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018204 -0.000000103 0.000265529 2 17 -0.000004241 -0.000000357 -0.000369882 3 1 -0.000012531 0.000000404 0.000106110 4 1 -0.000001432 0.000000056 -0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369882 RMS 0.000135120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215208 RMS 0.000102538 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 DE= -5.30D-08 DEPred=-3.23D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.62D-02 DXMaxT set to 1.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04895 R2 -0.03501 0.04170 R3 0.01449 0.00108 0.32955 R4 0.07731 -0.07615 0.00015 0.18033 A1 -0.00080 0.00121 0.00022 -0.00101 0.00228 A2 -0.01808 0.02152 0.00049 -0.03991 -0.00019 A3 0.00002 -0.00002 0.00000 0.00009 -0.00000 A2 A3 A2 0.01192 A3 -0.00002 0.00029 ITU= 0 0 -1 0 1 1 -1 1 Eigenvalues --- 0.00029 0.00037 0.00254 0.21061 0.32956 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.19894204D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.41550 0.51213 0.07237 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00348564 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00001630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001630 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00022 0.00000 0.00000 0.00000 10.39349 R2 8.03981 -0.00005 0.00308 0.00038 0.00343 8.04323 R3 2.42453 0.00000 0.00000 0.00000 0.00000 2.42454 R4 2.42559 -0.00016 0.00021 -0.00047 -0.00030 2.42529 A1 1.76324 0.00000 -0.00061 0.00018 -0.00043 1.76280 A2 2.86337 -0.00003 -0.00614 0.00015 -0.00600 2.85737 A3 3.14292 -0.00000 -0.00119 0.00004 -0.00115 3.14177 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-2.252326D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.207074 -0.000342 -0.897427 2 17 0 0.174603 0.000158 4.589314 3 1 0 0.365497 -0.000210 3.320181 4 1 0 -1.487994 0.000394 -0.970616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.500000 0.000000 3 H 4.256297 1.283409 0.000000 4 H 1.283009 5.803193 4.674010 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.5296433 0.9363863 0.9335064 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6039510812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001185 -0.000294 -0.001125 Rot= 1.000000 -0.000006 0.000221 0.000032 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572610 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018241 0.000000030 0.000263458 2 17 -0.000015298 -0.000000058 -0.000277032 3 1 -0.000002245 0.000000043 0.000013876 4 1 -0.000000698 -0.000000016 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277032 RMS 0.000110650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186023 RMS 0.000084749 Search for a local minimum. Step number 10 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 DE= -2.50D-08 DEPred=-2.25D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.03D-03 DXMaxT set to 1.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04567 R2 -0.02973 0.03372 R3 0.01480 0.00067 0.32955 R4 0.07127 -0.06598 0.00076 0.16953 A1 0.00037 0.00019 0.00025 0.00167 0.00248 A2 -0.01562 0.01770 0.00029 -0.03526 -0.00071 A3 -0.00004 0.00002 -0.00000 -0.00008 -0.00002 A2 A3 A2 0.01010 A3 0.00001 0.00029 ITU= 0 0 0 -1 0 1 1 -1 Eigenvalues --- 0.00029 0.00039 0.00271 0.18947 0.32955 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-6.04230895D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.80589 -0.26392 -0.54198 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00195751 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00019 0.00000 0.00000 -0.00000 10.39349 R2 8.04323 -0.00008 -0.00119 -0.00021 -0.00138 8.04185 R3 2.42454 0.00000 0.00000 0.00000 0.00000 2.42454 R4 2.42529 -0.00009 -0.00035 0.00029 -0.00004 2.42525 A1 1.76280 0.00000 0.00110 0.00026 0.00136 1.76417 A2 2.85737 -0.00004 0.00283 -0.00015 0.00269 2.86006 A3 3.14177 -0.00000 0.00004 -0.00002 0.00002 3.14178 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002909 0.001800 NO RMS Displacement 0.001960 0.001200 NO Predicted change in Energy=-2.342325D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.207160 -0.000340 -0.896727 2 17 0 0.176142 0.000161 4.589900 3 1 0 0.364007 -0.000213 3.320335 4 1 0 -1.487956 0.000393 -0.972057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.499999 0.000000 3 H 4.255566 1.283389 0.000000 4 H 1.283010 5.805565 4.674869 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9533804 0.9363643 0.9334886 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.6037681282 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000308 0.000004 0.001058 Rot= 1.000000 -0.000000 -0.000133 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671572613 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018024 0.000000028 0.000263358 2 17 -0.000017802 -0.000000058 -0.000265251 3 1 0.000000233 0.000000045 0.000002003 4 1 -0.000000455 -0.000000015 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265251 RMS 0.000108152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182556 RMS 0.000083094 Search for a local minimum. Step number 11 out of a maximum of 20 on scan point 91 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.90D-09 DEPred=-2.34D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.32D-03 DXMaxT set to 1.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04798 R2 -0.03163 0.03461 R3 0.01477 0.00056 0.32953 R4 0.07670 -0.07079 0.00064 0.18207 A1 0.00086 -0.00055 0.00018 0.00277 0.00220 A2 -0.01687 0.01836 0.00022 -0.03835 -0.00118 A3 -0.00008 0.00006 0.00000 -0.00017 -0.00001 A2 A3 A2 0.01055 A3 0.00003 0.00029 ITU= 0 0 0 0 -1 0 1 1 Eigenvalues --- 0.00029 0.00031 0.00249 0.20276 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.80458829D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.19414 -0.07336 -0.12078 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020213 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00018 -0.00000 0.00000 0.00000 10.39349 R2 8.04185 -0.00008 0.00015 -0.00002 0.00013 8.04198 R3 2.42454 0.00000 0.00000 -0.00000 0.00000 2.42454 R4 2.42525 -0.00008 -0.00004 0.00003 -0.00001 2.42525 A1 1.76417 0.00000 0.00021 0.00002 0.00023 1.76439 A2 2.86006 -0.00004 -0.00020 -0.00002 -0.00022 2.85984 A3 3.14178 -0.00000 -0.00014 0.00002 -0.00012 3.14166 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-4.604725D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.5 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.2556 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2834 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.0793 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.8693 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 180.0108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00884196 RMS(Int)= 0.00796334 Iteration 2 RMS(Cart)= 0.00003880 RMS(Int)= 0.00796329 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00796329 Iteration 1 RMS(Cart)= 0.00274454 RMS(Int)= 0.00247752 Iteration 2 RMS(Cart)= 0.00085349 RMS(Int)= 0.00273032 Iteration 3 RMS(Cart)= 0.00026566 RMS(Int)= 0.00289852 Iteration 4 RMS(Cart)= 0.00008271 RMS(Int)= 0.00295774 Iteration 5 RMS(Cart)= 0.00002576 RMS(Int)= 0.00297679 Iteration 6 RMS(Cart)= 0.00000802 RMS(Int)= 0.00298277 Iteration 7 RMS(Cart)= 0.00000250 RMS(Int)= 0.00298464 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00298523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.208351 -0.000355 -0.903663 2 17 0 0.181615 0.000133 4.602544 3 1 0 0.360842 -0.000177 3.322822 4 1 0 -1.489073 0.000400 -0.980252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.519999 0.000000 3 H 4.264641 1.292212 0.000000 4 H 1.283010 5.827419 4.683870 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.7823738 0.9296042 0.9267775 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4446387612 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000660 -0.000030 0.004721 Rot= 1.000000 -0.000001 -0.000429 0.000004 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671519045 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015501 0.000000043 0.000265319 2 17 0.000698366 -0.000001279 -0.005398271 3 1 -0.000714193 0.000001258 0.005136279 4 1 0.000000326 -0.000000022 -0.000003327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398271 RMS 0.002171618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003720194 RMS 0.001679741 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04798 R2 -0.03163 0.03461 R3 0.01477 0.00056 0.32953 R4 0.07670 -0.07079 0.00064 0.18207 A1 0.00086 -0.00055 0.00018 0.00277 0.00220 A2 -0.01687 0.01836 0.00022 -0.03835 -0.00118 A3 -0.00008 0.00006 0.00000 -0.00017 -0.00001 A2 A3 A2 0.01055 A3 0.00003 0.00029 ITU= 0 Eigenvalues --- 0.00029 0.00031 0.00248 0.20238 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.88038252D-05 EMin= 2.91713537D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02914303 RMS(Int)= 0.00086110 Iteration 2 RMS(Cart)= 0.00055744 RMS(Int)= 0.00045405 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00045405 Iteration 1 RMS(Cart)= 0.00015871 RMS(Int)= 0.00013820 Iteration 2 RMS(Cart)= 0.00004823 RMS(Int)= 0.00015212 Iteration 3 RMS(Cart)= 0.00001466 RMS(Int)= 0.00016115 Iteration 4 RMS(Cart)= 0.00000445 RMS(Int)= 0.00016425 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00016522 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00176 0.00000 0.00000 0.00000 10.43129 R2 8.05900 0.00150 0.00000 0.04015 0.04110 8.10010 R3 2.42454 -0.00000 0.00000 -0.00001 -0.00001 2.42453 R4 2.44193 -0.00372 0.00000 -0.01512 -0.01419 2.42773 A1 1.76439 0.00001 0.00000 0.00603 0.00603 1.77043 A2 2.86858 0.00076 0.00000 -0.04970 -0.04913 2.81944 A3 3.14166 -0.00000 0.00000 -0.00933 -0.00933 3.13234 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.057171 0.001800 NO RMS Displacement 0.028828 0.001200 NO Predicted change in Energy=-3.944669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212654 -0.001596 -0.908708 2 17 0 0.160067 -0.001967 4.598694 3 1 0 0.391095 0.002569 3.334945 4 1 0 -1.493476 0.000995 -0.983479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.520000 0.000000 3 H 4.286388 1.284701 0.000000 4 H 1.283005 5.821930 4.711730 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 299.4409008 0.9295624 0.9266858 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4754516254 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.011942 -0.002507 -0.007220 Rot= 0.999999 -0.000051 0.001427 0.000280 Ang= -0.17 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671561056 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023481 0.000001129 0.000238126 2 17 0.000140032 0.000004471 -0.001042300 3 1 -0.000164628 -0.000004994 0.000789765 4 1 0.000001116 -0.000000607 0.000014409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042300 RMS 0.000388838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654680 RMS 0.000301205 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.20D-05 DEPred=-3.94D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.0826D-01 1.9963D-01 Trust test= 1.07D+00 RLast= 6.65D-02 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04299 R2 -0.02711 0.03054 R3 0.01475 0.00058 0.32953 R4 0.06396 -0.05914 0.00060 0.14991 A1 0.00020 0.00011 0.00018 0.00128 0.00223 A2 -0.01359 0.01532 0.00023 -0.03021 -0.00088 A3 -0.00002 -0.00000 0.00000 -0.00003 -0.00001 A2 A3 A2 0.00855 A3 0.00000 0.00029 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00032 0.00259 0.16944 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17032318D-06 EMin= 2.92273300D-04 Quartic linear search produced a step of 0.15827. Iteration 1 RMS(Cart)= 0.01249003 RMS(Int)= 0.00021534 Iteration 2 RMS(Cart)= 0.00008636 RMS(Int)= 0.00016735 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016735 Iteration 1 RMS(Cart)= 0.00005814 RMS(Int)= 0.00005156 Iteration 2 RMS(Cart)= 0.00001788 RMS(Int)= 0.00005679 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00006022 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00006141 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00006179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00041 0.00000 0.00000 -0.00000 10.43129 R2 8.10010 0.00015 0.00650 -0.01661 -0.00976 8.09034 R3 2.42453 -0.00000 -0.00000 0.00001 0.00000 2.42453 R4 2.42773 -0.00065 -0.00225 -0.00126 -0.00316 2.42458 A1 1.77043 -0.00003 0.00095 -0.00415 -0.00319 1.76724 A2 2.81944 0.00012 -0.00778 0.02981 0.02223 2.84167 A3 3.13234 0.00000 -0.00148 -0.00239 -0.00386 3.12847 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.025978 0.001800 NO RMS Displacement 0.012541 0.001200 NO Predicted change in Energy=-2.006435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.210929 -0.002128 -0.907709 2 17 0 0.170341 -0.002746 4.599108 3 1 0 0.377348 0.003583 3.332903 4 1 0 -1.491728 0.001291 -0.982851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.520000 0.000000 3 H 4.281225 1.283030 0.000000 4 H 1.283007 5.824153 4.703104 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9923565 0.9295589 0.9267066 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4867046746 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.005235 -0.001034 0.001042 Rot= 1.000000 -0.000013 -0.000709 0.000106 Ang= -0.08 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671562571 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018581 0.000001571 0.000248504 2 17 -0.000044114 0.000001405 -0.000056167 3 1 0.000023875 -0.000002132 -0.000198396 4 1 0.000001657 -0.000000844 0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248504 RMS 0.000094508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140541 RMS 0.000076830 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.51D-06 DEPred=-2.01D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 3.3573D-01 7.4962D-02 Trust test= 7.55D-01 RLast= 2.50D-02 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04565 R2 -0.03084 0.03530 R3 0.01458 0.00075 0.32953 R4 0.07193 -0.06964 0.00018 0.17281 A1 -0.00093 0.00114 0.00016 -0.00131 0.00204 A2 -0.01668 0.01902 0.00033 -0.03855 -0.00032 A3 -0.00010 0.00008 0.00000 -0.00022 -0.00002 A2 A3 A2 0.01126 A3 0.00005 0.00029 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00037 0.00244 0.19796 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.09533002D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47970 -0.47970 Iteration 1 RMS(Cart)= 0.00736022 RMS(Int)= 0.00010414 Iteration 2 RMS(Cart)= 0.00006694 RMS(Int)= 0.00007801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007801 Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00002677 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00011 -0.00000 0.00000 -0.00000 10.43129 R2 8.09034 -0.00014 -0.00468 -0.00273 -0.00725 8.08310 R3 2.42453 -0.00000 0.00000 -0.00000 -0.00000 2.42453 R4 2.42458 0.00006 -0.00151 0.00200 0.00064 2.42522 A1 1.76724 -0.00001 -0.00153 0.00111 -0.00043 1.76681 A2 2.84167 -0.00006 0.01066 0.00133 0.01208 2.85375 A3 3.12847 0.00000 -0.00185 0.01205 0.01020 3.13867 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.013812 0.001800 NO RMS Displacement 0.007409 0.001200 NO Predicted change in Energy=-1.433744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.210153 -0.000794 -0.906502 2 17 0 0.175999 -0.000492 4.599975 3 1 0 0.370039 0.000643 3.331358 4 1 0 -1.490853 0.000644 -0.983379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.519999 0.000000 3 H 4.277391 1.283371 0.000000 4 H 1.283005 5.826854 4.698922 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4101661 0.9295470 0.9267079 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4861187617 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002644 0.002694 0.001666 Rot= 1.000000 0.000055 -0.000403 -0.000294 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671562763 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018021 0.000000387 0.000253668 2 17 -0.000015584 0.000000525 -0.000258108 3 1 -0.000002753 -0.000000706 0.000002111 4 1 0.000000317 -0.000000206 0.000002329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258108 RMS 0.000104703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177278 RMS 0.000080672 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.93D-07 DEPred=-1.43D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.74D-02 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04701 R2 -0.03149 0.03522 R3 0.01462 0.00068 0.32952 R4 0.07591 -0.07213 0.00022 0.18370 A1 -0.00048 0.00045 0.00013 -0.00059 0.00169 A2 -0.01762 0.01976 0.00034 -0.04097 -0.00037 A3 -0.00016 0.00017 0.00001 -0.00031 0.00001 A2 A3 A2 0.01179 A3 0.00004 0.00028 ITU= 0 1 1 0 Eigenvalues --- 0.00026 0.00035 0.00191 0.20722 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66014662D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30585 -0.27150 -0.03434 Iteration 1 RMS(Cart)= 0.00269014 RMS(Int)= 0.00002193 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00002039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002039 Iteration 1 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00018 -0.00000 0.00000 0.00000 10.43129 R2 8.08310 -0.00008 -0.00255 0.00016 -0.00235 8.08075 R3 2.42453 -0.00000 -0.00000 -0.00000 -0.00000 2.42453 R4 2.42522 -0.00008 0.00009 -0.00009 0.00004 2.42526 A1 1.76681 -0.00001 -0.00024 -0.00112 -0.00136 1.76545 A2 2.85375 -0.00004 0.00446 -0.00013 0.00435 2.85810 A3 3.13867 0.00000 0.00299 0.00023 0.00321 3.14189 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005202 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-1.173505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.209673 -0.000383 -0.906479 2 17 0 0.177840 0.000204 4.599902 3 1 0 0.367286 -0.000265 3.330567 4 1 0 -1.490421 0.000444 -0.982539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.520000 0.000000 3 H 4.276148 1.283394 0.000000 4 H 1.283004 5.826383 4.696164 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.8171097 0.9295573 0.9267219 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4867993358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001173 0.000830 -0.000062 Rot= 1.000000 0.000017 -0.000114 -0.000091 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671562774 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017602 0.000000023 0.000256445 2 17 -0.000015642 -0.000000084 -0.000271617 3 1 -0.000001619 0.000000073 0.000015025 4 1 -0.000000341 -0.000000012 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271617 RMS 0.000108137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182079 RMS 0.000082964 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.10D-08 DEPred=-1.17D-08 R= 9.37D-01 Trust test= 9.37D-01 RLast= 6.05D-03 DXMaxT set to 2.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04784 R2 -0.03236 0.03611 R3 0.01454 0.00076 0.32953 R4 0.07723 -0.07350 0.00004 0.18531 A1 -0.00098 0.00101 0.00015 -0.00182 0.00167 A2 -0.01740 0.01951 0.00038 -0.04008 -0.00009 A3 -0.00009 0.00009 0.00000 -0.00010 -0.00002 A2 A3 A2 0.01130 A3 -0.00001 0.00028 ITU= 0 0 1 1 0 Eigenvalues --- 0.00026 0.00037 0.00189 0.20885 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.53078216D-10. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.13444 -0.31778 0.18334 0.00000 Iteration 1 RMS(Cart)= 0.00144466 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00018 0.00000 0.00000 0.00000 10.43129 R2 8.08075 -0.00007 0.00101 0.00024 0.00124 8.08199 R3 2.42453 -0.00000 0.00000 -0.00000 0.00000 2.42453 R4 2.42526 -0.00009 -0.00011 0.00005 -0.00008 2.42518 A1 1.76545 0.00000 -0.00010 -0.00064 -0.00074 1.76471 A2 2.85810 -0.00004 -0.00163 -0.00055 -0.00219 2.85591 A3 3.14189 -0.00000 -0.00144 0.00065 -0.00079 3.14110 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002357 0.001800 NO RMS Displacement 0.001446 0.001200 NO Predicted change in Energy=-6.074117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.209669 -0.000483 -0.906947 2 17 0 0.176661 0.000034 4.599517 3 1 0 0.368534 -0.000044 3.330590 4 1 0 -1.490493 0.000493 -0.981708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.520001 0.000000 3 H 4.276803 1.283352 0.000000 4 H 1.283004 5.824902 4.695945 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.5002494 0.9295698 0.9267314 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4871016699 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000324 -0.000203 -0.000700 Rot= 1.000000 -0.000004 0.000097 0.000022 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671562774 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017661 0.000000114 0.000256192 2 17 -0.000018738 0.000000072 -0.000246562 3 1 0.000001386 -0.000000124 -0.000009889 4 1 -0.000000310 -0.000000061 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256192 RMS 0.000102952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174254 RMS 0.000079322 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 92 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.31D-10 DEPred=-6.07D-11 R=-3.81D+00 Trust test=-3.81D+00 RLast= 2.74D-03 DXMaxT set to 9.98D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04883 R2 -0.03359 0.03757 R3 0.01451 0.00080 0.32953 R4 0.07916 -0.07600 -0.00006 0.18900 A1 -0.00068 0.00070 0.00016 -0.00117 0.00170 A2 -0.01811 0.02032 0.00040 -0.04157 -0.00024 A3 0.00017 -0.00017 0.00000 0.00052 -0.00002 A2 A3 A2 0.01174 A3 -0.00013 0.00028 ITU= -1 0 0 1 1 0 Eigenvalues --- 0.00027 0.00037 0.00191 0.21476 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.52087572D-10. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.46917 0.56349 -0.03266 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083426 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.43129 -0.00017 -0.00000 0.00000 -0.00000 10.43129 R2 8.08199 -0.00008 -0.00073 0.00003 -0.00071 8.08128 R3 2.42453 -0.00000 -0.00000 -0.00000 -0.00000 2.42453 R4 2.42518 -0.00007 0.00004 -0.00001 0.00003 2.42522 A1 1.76471 -0.00000 0.00035 0.00004 0.00039 1.76510 A2 2.85591 -0.00004 0.00130 -0.00003 0.00127 2.85718 A3 3.14110 0.00000 0.00052 0.00009 0.00061 3.14171 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-7.112973D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.52 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.2768 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2834 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.1104 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.6316 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9716 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00885495 RMS(Int)= 0.00795714 Iteration 2 RMS(Cart)= 0.00003902 RMS(Int)= 0.00795709 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00795709 Iteration 1 RMS(Cart)= 0.00274502 RMS(Int)= 0.00247246 Iteration 2 RMS(Cart)= 0.00085244 RMS(Int)= 0.00272456 Iteration 3 RMS(Cart)= 0.00026496 RMS(Int)= 0.00289204 Iteration 4 RMS(Cart)= 0.00008238 RMS(Int)= 0.00295092 Iteration 5 RMS(Cart)= 0.00002562 RMS(Int)= 0.00296983 Iteration 6 RMS(Cart)= 0.00000797 RMS(Int)= 0.00297577 Iteration 7 RMS(Cart)= 0.00000248 RMS(Int)= 0.00297762 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00297819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.210802 -0.000405 -0.913667 2 17 0 0.182909 0.000164 4.612325 3 1 0 0.364448 -0.000213 3.332967 4 1 0 -1.491523 0.000455 -0.990174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.539999 0.000000 3 H 4.285418 1.292174 0.000000 4 H 1.283004 5.847369 4.704698 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.5312981 0.9228791 0.9200908 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3288585380 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000972 0.000159 0.005029 Rot= 1.000000 0.000003 -0.000486 -0.000018 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671509654 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015160 0.000000045 0.000258649 2 17 0.000706522 -0.000001552 -0.005379174 3 1 -0.000721997 0.000001531 0.005123763 4 1 0.000000315 -0.000000024 -0.000003238 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379174 RMS 0.002165565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003713728 RMS 0.001675916 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04883 R2 -0.03359 0.03757 R3 0.01451 0.00080 0.32953 R4 0.07916 -0.07600 -0.00006 0.18900 A1 -0.00068 0.00070 0.00016 -0.00117 0.00170 A2 -0.01811 0.02032 0.00040 -0.04157 -0.00024 A3 0.00017 -0.00017 0.00000 0.00052 -0.00002 A2 A3 A2 0.01174 A3 -0.00013 0.00028 ITU= 0 Eigenvalues --- 0.00027 0.00037 0.00192 0.21430 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.74526976D-05 EMin= 2.65660829D-04 Linear search not attempted -- first point. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.816 Iteration 1 RMS(Cart)= 0.05364381 RMS(Int)= 0.00234271 Iteration 2 RMS(Cart)= 0.00149666 RMS(Int)= 0.00108900 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00108900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108900 Iteration 1 RMS(Cart)= 0.00038323 RMS(Int)= 0.00032572 Iteration 2 RMS(Cart)= 0.00011454 RMS(Int)= 0.00035823 Iteration 3 RMS(Cart)= 0.00003424 RMS(Int)= 0.00037896 Iteration 4 RMS(Cart)= 0.00001024 RMS(Int)= 0.00038594 Iteration 5 RMS(Cart)= 0.00000306 RMS(Int)= 0.00038809 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00038874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00175 0.00000 0.00000 -0.00000 10.46908 R2 8.09827 0.00149 0.00000 0.05126 0.05350 8.15177 R3 2.42453 -0.00000 0.00000 -0.00002 -0.00002 2.42451 R4 2.44185 -0.00371 0.00000 -0.01217 -0.01000 2.43185 A1 1.76510 0.00001 0.00000 -0.03460 -0.03460 1.73050 A2 2.86599 0.00076 0.00000 -0.07639 -0.07493 2.79106 A3 3.14171 -0.00000 0.00000 0.01241 0.01240 3.15411 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.079039 0.001800 NO RMS Displacement 0.052725 0.001200 NO Predicted change in Energy=-3.672551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.210017 0.001333 -0.933969 2 17 0 0.141613 0.003128 4.594860 3 1 0 0.406274 -0.004079 3.335508 4 1 0 -1.492838 -0.000382 -0.954948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.539999 0.000000 3 H 4.313731 1.286882 0.000000 4 H 1.282994 5.785483 4.691977 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.3404321 0.9233934 0.9204960 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3605274539 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.010533 0.003527 -0.031062 Rot= 0.999994 0.000073 0.003431 -0.000399 Ang= 0.40 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671545188 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000023008 -0.000001613 0.000257795 2 17 0.000424298 -0.000014000 -0.002309994 3 1 -0.000439801 0.000014673 0.002060536 4 1 -0.000007505 0.000000939 -0.000008337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309994 RMS 0.000913914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597403 RMS 0.000713858 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-05 DEPred=-3.67D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-02 DXNew= 1.6787D-01 2.9892D-01 Trust test= 9.68D-01 RLast= 9.96D-02 DXMaxT set to 1.68D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03888 R2 -0.02310 0.02652 R3 0.01474 0.00057 0.32953 R4 0.05310 -0.04869 0.00045 0.12206 A1 -0.00021 0.00022 0.00016 -0.00010 0.00170 A2 -0.01051 0.01245 0.00030 -0.02273 -0.00046 A3 0.00005 -0.00005 0.00000 0.00025 -0.00002 A2 A3 A2 0.00678 A3 -0.00008 0.00028 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00027 0.00056 0.00192 0.13896 0.32953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.66406259D-06 EMin= 2.68361996D-04 Quartic linear search produced a step of 0.79426. Iteration 1 RMS(Cart)= 0.08451592 RMS(Int)= 0.00599154 Iteration 2 RMS(Cart)= 0.00398072 RMS(Int)= 0.00297573 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00297567 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00297567 Iteration 1 RMS(Cart)= 0.00106450 RMS(Int)= 0.00083264 Iteration 2 RMS(Cart)= 0.00029773 RMS(Int)= 0.00091271 Iteration 3 RMS(Cart)= 0.00008332 RMS(Int)= 0.00096030 Iteration 4 RMS(Cart)= 0.00002332 RMS(Int)= 0.00097521 Iteration 5 RMS(Cart)= 0.00000653 RMS(Int)= 0.00097950 Iteration 6 RMS(Cart)= 0.00000183 RMS(Int)= 0.00098071 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00098105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00078 -0.00000 0.00000 0.00000 10.46908 R2 8.15177 0.00053 0.04249 0.02790 0.07615 8.22792 R3 2.42451 0.00001 -0.00002 0.00005 0.00003 2.42454 R4 2.43185 -0.00160 -0.00794 0.00346 0.00094 2.43280 A1 1.73050 0.00002 -0.02748 -0.03909 -0.06657 1.66393 A2 2.79106 0.00036 -0.05951 -0.04767 -0.10234 2.68873 A3 3.15411 -0.00001 0.00985 0.03872 0.04845 3.20256 Item Value Threshold Converged? Maximum Force 0.001277 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.123582 0.001800 NO RMS Displacement 0.082453 0.001200 NO Predicted change in Energy=-1.410086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.208712 0.009707 -0.967842 2 17 0 0.082605 0.016266 4.564489 3 1 0 0.460390 -0.021132 3.334355 4 1 0 -1.489251 -0.004841 -0.889551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.354027 1.287381 0.000000 4 H 1.283012 5.676066 4.652176 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 278.6163040 0.9243009 0.9212497 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3693547519 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.015139 0.016645 -0.052631 Rot= 0.999986 0.000282 0.004911 -0.001808 Ang= 0.60 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671535554 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000009390 -0.000009717 0.000274257 2 17 0.000716414 -0.000082028 -0.002546279 3 1 -0.000726424 0.000085684 0.002301774 4 1 0.000000619 0.000006061 -0.000029752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546279 RMS 0.001037346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895941 RMS 0.000828842 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 9.63D-06 DEPred=-1.41D-05 R=-6.83D-01 Trust test=-6.83D-01 RLast= 1.52D-01 DXMaxT set to 8.39D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02364 R2 -0.00658 0.00866 R3 0.01498 0.00031 0.32953 R4 0.02144 -0.01460 0.00103 0.05922 A1 -0.00116 0.00129 0.00016 -0.00263 0.00175 A2 -0.00394 0.00549 0.00015 -0.01091 0.00029 A3 0.00041 -0.00047 0.00000 0.00129 -0.00005 A2 A3 A2 0.00512 A3 -0.00041 0.00030 ITU= -1 1 0 Eigenvalues --- 0.00026 0.00079 0.00197 0.06073 0.32953 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.16549628D-05. DidBck=T Rises=T En-DIIS coefs: 0.24751 0.75249 Iteration 1 RMS(Cart)= 0.05221510 RMS(Int)= 0.00271154 Iteration 2 RMS(Cart)= 0.00220885 RMS(Int)= 0.00014691 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00014677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014677 Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00004318 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00004746 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00005016 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00005106 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00005133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00080 -0.00000 0.00000 0.00000 10.46908 R2 8.22792 0.00055 -0.05730 0.02216 -0.03544 8.19248 R3 2.42454 -0.00000 -0.00003 0.00009 0.00006 2.42460 R4 2.43280 -0.00190 -0.00071 -0.02565 -0.02665 2.40615 A1 1.66393 0.00007 0.05009 -0.03318 0.01691 1.68085 A2 2.68873 0.00052 0.07701 0.00470 0.08150 2.77023 A3 3.20256 -0.00003 -0.03646 0.08888 0.05243 3.25499 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.091418 0.001800 NO RMS Displacement 0.053025 0.001200 NO Predicted change in Energy=-3.642897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.205675 0.018594 -0.955278 2 17 0 0.126392 0.026820 4.574755 3 1 0 0.412014 -0.034503 3.335438 4 1 0 -1.487699 -0.010911 -0.913463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.335275 1.273281 0.000000 4 H 1.283045 5.720773 4.654313 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 289.1918941 0.9239265 0.9209982 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.4430542156 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.80D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.017058 0.016433 0.018136 Rot= 0.999993 0.000051 -0.003345 -0.001440 Ang= 0.42 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671488679 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000019883 -0.000017471 0.000289020 2 17 -0.001412545 0.000277364 0.005805867 3 1 0.001410513 -0.000270795 -0.006051171 4 1 0.000021915 0.000010902 -0.000043715 ------------------------------------------------------------------- Cartesian Forces: Max 0.006051171 RMS 0.002492432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004459572 RMS 0.001976390 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 4 2 DE= 5.65D-05 DEPred=-3.64D-05 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.24D-01 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04151 R2 -0.02619 0.02930 R3 0.01467 0.00047 0.32951 R4 0.06721 -0.06477 0.00026 0.17651 A1 0.00013 0.00029 0.00018 0.00061 0.00171 A2 -0.01761 0.01966 0.00022 -0.04585 -0.00034 A3 0.00064 -0.00080 -0.00001 0.00190 -0.00001 A2 A3 A2 0.01480 A3 -0.00066 0.00030 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00087 0.00194 0.20235 0.32951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13608878D-06 EMin= 2.62910758D-04 Quartic linear search produced a step of -0.75954. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.06118105 RMS(Int)= 0.00274265 Iteration 2 RMS(Cart)= 0.00298798 RMS(Int)= 0.00024921 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00024915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024915 Iteration 1 RMS(Cart)= 0.00008764 RMS(Int)= 0.00007486 Iteration 2 RMS(Cart)= 0.00002628 RMS(Int)= 0.00008234 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00008713 Iteration 4 RMS(Cart)= 0.00000236 RMS(Int)= 0.00008875 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 0.00159 -0.00000 0.00000 -0.00000 10.46908 R2 8.19248 -0.00183 -0.03092 -0.00734 -0.03775 8.15473 R3 2.42460 -0.00002 -0.00007 -0.00001 -0.00008 2.42452 R4 2.40615 0.00446 0.01952 -0.00035 0.01967 2.42582 A1 1.68085 0.00010 0.03772 0.02829 0.06601 1.74685 A2 2.77023 -0.00126 0.01582 0.00909 0.02524 2.79547 A3 3.25499 0.00003 -0.07662 -0.03954 -0.11616 3.13883 Item Value Threshold Converged? Maximum Force 0.003821 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.107975 0.001800 NO RMS Displacement 0.062479 0.001200 NO Predicted change in Energy=-5.664928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212518 0.000647 -0.929036 2 17 0 0.147133 -0.000926 4.599277 3 1 0 0.405261 0.001516 3.341812 4 1 0 -1.494844 -0.001237 -0.970601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.315297 1.283688 0.000000 4 H 1.283001 5.806860 4.712463 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.8448788 0.9231649 0.9202835 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3709126259 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001861 -0.001336 0.007700 Rot= 0.999999 -0.000356 -0.000649 -0.000983 Ang= -0.14 deg. B after Tr= -0.003459 -0.035450 0.042065 Rot= 0.999991 -0.000567 -0.002213 0.003680 Ang= -0.50 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671552396 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019880 0.000000175 0.000243407 2 17 0.000035919 0.000000905 -0.000448172 3 1 -0.000055683 -0.000001005 0.000201517 4 1 -0.000000116 -0.000000075 0.000003247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448172 RMS 0.000159560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228542 RMS 0.000121765 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 4 2 5 DE= -7.21D-06 DEPred=-5.66D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4090D-02 7.1328D-02 Trust test= 1.27D+00 RLast= 2.38D-02 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04186 R2 -0.02594 0.02842 R3 0.01467 0.00046 0.32951 R4 0.06586 -0.06166 0.00025 0.16720 A1 -0.00023 0.00057 0.00017 0.00020 0.00184 A2 -0.01617 0.01768 0.00023 -0.04062 -0.00047 A3 0.00008 -0.00018 -0.00001 0.00027 0.00005 A2 A3 A2 0.01270 A3 -0.00016 0.00024 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00024 0.00075 0.00230 0.18879 0.32951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.89240740D-07 EMin= 2.38027035D-04 Quartic linear search produced a step of 0.10290. Iteration 1 RMS(Cart)= 0.00977740 RMS(Int)= 0.00009811 Iteration 2 RMS(Cart)= 0.00005949 RMS(Int)= 0.00005144 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005144 Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00001574 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001835 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00023 0.00000 0.00000 0.00000 10.46908 R2 8.15473 -0.00002 0.00030 -0.01000 -0.00958 8.14515 R3 2.42452 -0.00000 0.00000 -0.00000 0.00000 2.42452 R4 2.42582 -0.00023 -0.00062 -0.00003 -0.00054 2.42527 A1 1.74685 -0.00001 0.00168 0.00134 0.00302 1.74988 A2 2.79547 0.00001 0.00045 0.01558 0.01610 2.81157 A3 3.13883 0.00000 -0.00157 0.00616 0.00459 3.14342 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.017772 0.001800 NO RMS Displacement 0.009814 0.001200 NO Predicted change in Energy=-2.409062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212039 0.001316 -0.926325 2 17 0 0.155345 0.000144 4.601480 3 1 0 0.395857 0.000129 3.340817 4 1 0 -1.494131 -0.001589 -0.974521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.310225 1.283400 0.000000 4 H 1.283001 5.814856 4.711072 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 297.0538089 0.9231037 0.9202440 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3728380864 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002993 0.001331 0.003984 Rot= 1.000000 0.000024 -0.000633 -0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671552789 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018077 -0.000000414 0.000246786 2 17 -0.000002630 -0.000000290 -0.000280130 3 1 -0.000015691 0.000000445 0.000032260 4 1 0.000000243 0.000000258 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280130 RMS 0.000108397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180080 RMS 0.000082597 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 DE= -3.93D-07 DEPred=-2.41D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.95D-02 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05110 R2 -0.03563 0.03852 R3 0.01454 0.00058 0.32951 R4 0.08689 -0.08389 -0.00006 0.21263 A1 0.00026 0.00005 0.00015 0.00115 0.00200 A2 -0.02130 0.02314 0.00032 -0.05070 -0.00066 A3 -0.00012 0.00003 0.00000 -0.00023 0.00004 A2 A3 A2 0.01449 A3 0.00000 0.00024 ITU= 0 1 -1 -1 1 0 Eigenvalues --- 0.00023 0.00024 0.00219 0.24389 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-8.17484559D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.03100179 RMS(Int)= 0.00089359 Iteration 2 RMS(Cart)= 0.00046949 RMS(Int)= 0.00054664 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00054664 Iteration 1 RMS(Cart)= 0.00018861 RMS(Int)= 0.00016964 Iteration 2 RMS(Cart)= 0.00005852 RMS(Int)= 0.00018692 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00019838 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00020240 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.00020368 Iteration 6 RMS(Cart)= 0.00000054 RMS(Int)= 0.00020409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00018 0.00000 0.00000 -0.00000 10.46908 R2 8.14515 -0.00007 -0.01917 -0.01022 -0.02823 8.11692 R3 2.42452 -0.00000 0.00000 -0.00001 -0.00000 2.42452 R4 2.42527 -0.00010 -0.00109 0.00068 0.00073 2.42600 A1 1.74988 -0.00000 0.00605 0.00957 0.01561 1.76549 A2 2.81157 -0.00002 0.03220 0.01559 0.04840 2.85997 A3 3.14342 -0.00000 0.00917 -0.01095 -0.00178 3.14164 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.052247 0.001800 NO RMS Displacement 0.031311 0.001200 NO Predicted change in Energy=-2.063263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.211827 0.001071 -0.916142 2 17 0 0.181224 -0.000218 4.609896 3 1 0 0.368209 0.000609 3.339800 4 1 0 -1.492573 -0.001462 -0.992103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.295287 1.283787 0.000000 4 H 1.282999 5.846708 4.714647 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.0246715 0.9228358 0.9200431 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3694833030 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.007631 -0.000480 0.015197 Rot= 0.999998 -0.000006 -0.002098 0.000053 Ang= -0.24 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671553063 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016588 -0.000000153 0.000252397 2 17 0.000018496 0.000000207 -0.000508127 3 1 -0.000034560 -0.000000142 0.000257226 4 1 -0.000000524 0.000000088 -0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508127 RMS 0.000180249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258390 RMS 0.000136654 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 DE= -2.74D-07 DEPred=-2.06D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.82D-02 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04213 R2 -0.02631 0.02879 R3 0.01465 0.00046 0.32952 R4 0.06453 -0.06034 0.00022 0.15708 A1 -0.00076 0.00105 0.00015 -0.00118 0.00184 A2 -0.01456 0.01591 0.00023 -0.03390 -0.00009 A3 0.00020 -0.00025 0.00000 0.00054 0.00009 A2 A3 A2 0.00939 A3 -0.00019 0.00023 ITU= 0 0 1 -1 -1 1 0 Eigenvalues --- 0.00022 0.00025 0.00205 0.17438 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.54196061D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56541 0.52077 -0.08618 Iteration 1 RMS(Cart)= 0.01262658 RMS(Int)= 0.00015066 Iteration 2 RMS(Cart)= 0.00007820 RMS(Int)= 0.00009264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009264 Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00002833 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00003308 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00003374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00025 0.00000 0.00000 0.00000 10.46908 R2 8.11692 0.00000 0.01144 0.00041 0.01166 8.12857 R3 2.42452 0.00000 0.00000 -0.00000 0.00000 2.42452 R4 2.42600 -0.00026 -0.00036 -0.00048 -0.00103 2.42497 A1 1.76549 0.00000 -0.00652 0.00042 -0.00611 1.75938 A2 2.85997 -0.00000 -0.01965 0.00011 -0.01964 2.84032 A3 3.14164 -0.00000 0.00117 0.00005 0.00122 3.14286 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.021258 0.001800 NO RMS Displacement 0.012623 0.001200 NO Predicted change in Energy=-1.502011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.211925 0.001231 -0.920237 2 17 0 0.170775 0.000032 4.606529 3 1 0 0.379458 0.000279 3.340372 4 1 0 -1.493275 -0.001542 -0.985213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540001 0.000000 3 H 4.301456 1.283239 0.000000 4 H 1.283000 5.834093 4.713578 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.2248302 0.9229408 0.9201216 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3728140295 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.003073 0.000317 -0.006116 Rot= 1.000000 0.000005 0.000846 -0.000035 Ang= 0.10 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671553129 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017190 -0.000000308 0.000249711 2 17 -0.000024846 -0.000000200 -0.000184488 3 1 0.000007818 0.000000327 -0.000065057 4 1 -0.000000162 0.000000182 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249711 RMS 0.000092013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152556 RMS 0.000071636 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 2 5 6 7 8 DE= -6.64D-08 DEPred=-1.50D-07 R= 4.42D-01 Trust test= 4.42D-01 RLast= 2.37D-02 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04312 R2 -0.02840 0.03171 R3 0.01449 0.00059 0.32952 R4 0.06512 -0.06373 -0.00016 0.15427 A1 0.00005 0.00046 0.00017 0.00084 0.00187 A2 -0.01519 0.01699 0.00029 -0.03454 -0.00050 A3 0.00002 -0.00010 0.00000 0.00011 0.00012 A2 A3 A2 0.00980 A3 -0.00010 0.00022 ITU= 0 0 0 1 -1 -1 1 0 Eigenvalues --- 0.00021 0.00026 0.00215 0.17823 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.12248173D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.19695 0.80748 -0.00443 0.00000 Iteration 1 RMS(Cart)= 0.01095395 RMS(Int)= 0.00008538 Iteration 2 RMS(Cart)= 0.00005836 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00015 -0.00000 0.00000 -0.00000 10.46908 R2 8.12857 -0.00010 -0.00949 0.00074 -0.00877 8.11980 R3 2.42452 -0.00000 -0.00000 -0.00000 -0.00000 2.42452 R4 2.42497 -0.00003 0.00083 -0.00064 0.00017 2.42514 A1 1.75938 0.00000 0.00497 0.00195 0.00692 1.76630 A2 2.84032 -0.00005 0.01599 -0.00021 0.01577 2.85609 A3 3.14286 -0.00000 -0.00099 -0.00106 -0.00204 3.14081 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.016691 0.001800 NO RMS Displacement 0.010971 0.001200 NO Predicted change in Energy=-3.818502D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212212 0.000962 -0.916390 2 17 0 0.179561 -0.000399 4.609740 3 1 0 0.370625 0.000844 3.340712 4 1 0 -1.492942 -0.001408 -0.992610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.296815 1.283331 0.000000 4 H 1.282998 5.846674 4.717052 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.6410460 0.9228291 0.9200329 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3711801149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002085 -0.000536 0.005790 Rot= 1.000000 -0.000009 -0.000740 0.000058 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671553182 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017680 -0.000000057 0.000250149 2 17 -0.000019699 0.000000178 -0.000237411 3 1 0.000002838 -0.000000158 -0.000012837 4 1 -0.000000818 0.000000037 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250149 RMS 0.000099922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169332 RMS 0.000077130 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 2 5 6 7 8 9 DE= -5.29D-08 DEPred=-3.82D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.94D-02 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03935 R2 -0.02434 0.02724 R3 0.01459 0.00048 0.32952 R4 0.05634 -0.05412 0.00007 0.13398 A1 0.00019 0.00033 0.00017 0.00119 0.00190 A2 -0.01317 0.01457 0.00020 -0.02972 -0.00059 A3 0.00005 -0.00011 0.00001 0.00021 0.00013 A2 A3 A2 0.00843 A3 -0.00012 0.00021 ITU= 0 0 0 0 1 -1 -1 1 Eigenvalues --- 0.00020 0.00022 0.00217 0.15285 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-5.72195094D-10. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 0.79305 0.17401 0.01183 0.02111 0.00000 Iteration 1 RMS(Cart)= 0.00251516 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001387 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00017 0.00000 0.00000 0.00000 10.46908 R2 8.11980 -0.00008 0.00203 -0.00004 0.00196 8.12176 R3 2.42452 0.00000 0.00000 0.00000 0.00000 2.42452 R4 2.42514 -0.00007 -0.00002 0.00007 0.00002 2.42516 A1 1.76630 0.00000 -0.00156 0.00008 -0.00148 1.76482 A2 2.85609 -0.00004 -0.00364 -0.00005 -0.00370 2.85239 A3 3.14081 0.00000 0.00042 0.00006 0.00048 3.14129 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003949 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-1.201115D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212162 0.001024 -0.917236 2 17 0 0.177516 -0.000300 4.609043 3 1 0 0.372715 0.000715 3.340633 4 1 0 -1.493037 -0.001438 -0.990989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.540000 0.000000 3 H 4.297852 1.283342 0.000000 4 H 1.282999 5.843895 4.716353 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.0822576 0.9228538 0.9200524 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.3713588336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000506 0.000123 -0.001265 Rot= 1.000000 0.000002 0.000171 -0.000013 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671553183 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017283 -0.000000113 0.000249924 2 17 -0.000017660 0.000000095 -0.000244351 3 1 0.000000713 -0.000000051 -0.000005737 4 1 -0.000000336 0.000000069 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249924 RMS 0.000101165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171242 RMS 0.000077886 Search for a local minimum. Step number 10 out of a maximum of 20 on scan point 93 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 2 5 6 7 8 9 10 DE= -7.02D-10 DEPred=-1.20D-09 R= 5.85D-01 Trust test= 5.85D-01 RLast= 4.47D-03 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03837 R2 -0.02364 0.02663 R3 0.01454 0.00055 0.32952 R4 0.05424 -0.05275 -0.00004 0.12969 A1 -0.00027 0.00059 0.00020 0.00019 0.00141 A2 -0.01259 0.01410 0.00021 -0.02864 -0.00024 A3 0.00003 -0.00006 -0.00000 0.00014 0.00018 A2 A3 A2 0.00807 A3 -0.00011 0.00020 ITU= 0 0 0 0 0 1 -1 -1 Eigenvalues --- 0.00018 0.00027 0.00164 0.14842 0.32952 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.35438412D-10. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.40637 0.59363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00151128 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.46908 -0.00017 -0.00000 0.00000 -0.00000 10.46908 R2 8.12176 -0.00008 -0.00116 -0.00004 -0.00121 8.12056 R3 2.42452 -0.00000 -0.00000 0.00000 -0.00000 2.42452 R4 2.42516 -0.00007 -0.00001 0.00004 0.00002 2.42519 A1 1.76482 0.00000 0.00088 0.00004 0.00091 1.76574 A2 2.85239 -0.00004 0.00220 0.00001 0.00221 2.85460 A3 3.14129 0.00000 -0.00028 0.00036 0.00008 3.14137 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.001511 0.001200 NO Predicted change in Energy=-7.165493D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.54 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.2979 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.1169 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.4298 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00886831 RMS(Int)= 0.00795162 Iteration 2 RMS(Cart)= 0.00003925 RMS(Int)= 0.00795157 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00795157 Iteration 1 RMS(Cart)= 0.00274509 RMS(Int)= 0.00246714 Iteration 2 RMS(Cart)= 0.00085127 RMS(Int)= 0.00271852 Iteration 3 RMS(Cart)= 0.00026423 RMS(Int)= 0.00288527 Iteration 4 RMS(Cart)= 0.00008204 RMS(Int)= 0.00294381 Iteration 5 RMS(Cart)= 0.00002548 RMS(Int)= 0.00296258 Iteration 6 RMS(Cart)= 0.00000791 RMS(Int)= 0.00296847 Iteration 7 RMS(Cart)= 0.00000246 RMS(Int)= 0.00297030 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00297087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.213331 0.001034 -0.923689 2 17 0 0.184339 -0.000273 4.622071 3 1 0 0.368080 0.000681 3.343064 4 1 0 -1.494056 -0.001442 -0.999994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.559999 0.000000 3 H 4.306184 1.292137 0.000000 4 H 1.282999 5.867251 4.725433 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 304.2795783 0.9162274 0.9134768 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2139552710 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001102 0.000021 0.005428 Rot= 1.000000 0.000002 -0.000534 -0.000003 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671500492 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014822 -0.000000126 0.000252377 2 17 0.000714173 0.000003892 -0.005360694 3 1 -0.000729311 -0.000003840 0.005111523 4 1 0.000000316 0.000000074 -0.000003206 ------------------------------------------------------------------- Cartesian Forces: Max 0.005360694 RMS 0.002159680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707456 RMS 0.001672200 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03837 R2 -0.02364 0.02663 R3 0.01454 0.00055 0.32952 R4 0.05424 -0.05275 -0.00004 0.12969 A1 -0.00027 0.00059 0.00020 0.00019 0.00141 A2 -0.01259 0.01410 0.00021 -0.02864 -0.00024 A3 0.00003 -0.00006 -0.00000 0.00014 0.00018 A2 A3 A2 0.00807 A3 -0.00011 0.00020 ITU= 0 Eigenvalues --- 0.00018 0.00027 0.00164 0.14807 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05270260D-04 EMin= 1.78094790D-04 Linear search not attempted -- first point. Maximum step size ( 0.071) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.03405259 RMS(Int)= 0.00101114 Iteration 2 RMS(Cart)= 0.00067823 RMS(Int)= 0.00046904 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00046904 Iteration 1 RMS(Cart)= 0.00016419 RMS(Int)= 0.00014224 Iteration 2 RMS(Cart)= 0.00004972 RMS(Int)= 0.00015654 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00016578 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00016893 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00016992 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00174 0.00000 0.00000 0.00000 10.50688 R2 8.13751 0.00149 0.00000 0.04230 0.04328 8.18079 R3 2.42452 -0.00000 0.00000 -0.00003 -0.00003 2.42449 R4 2.44179 -0.00371 0.00000 -0.01631 -0.01536 2.42643 A1 1.76574 0.00001 0.00000 -0.01919 -0.01919 1.74655 A2 2.86348 0.00077 0.00000 -0.05063 -0.05003 2.81345 A3 3.14137 0.00000 0.00000 0.01005 0.01005 3.15142 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.053499 0.001800 NO RMS Displacement 0.033624 0.001200 NO Predicted change in Energy=-5.033873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.213553 0.002398 -0.936977 2 17 0 0.157964 0.001979 4.610596 3 1 0 0.396390 -0.002265 3.348923 4 1 0 -1.495770 -0.002112 -0.981091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.560000 0.000000 3 H 4.329087 1.284011 0.000000 4 H 1.282983 5.831108 4.725388 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 297.0527025 0.9164946 0.9136758 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2565553364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.007790 0.002743 -0.020405 Rot= 0.999998 0.000051 0.002125 -0.000303 Ang= 0.25 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671543237 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000024388 -0.000001385 0.000246462 2 17 0.000064785 -0.000003008 -0.000644502 3 1 -0.000080937 0.000003587 0.000401277 4 1 -0.000008237 0.000000806 -0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644502 RMS 0.000232486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366667 RMS 0.000177592 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.27D-05 DEPred=-5.03D-05 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.1996D-01 2.1385D-01 Trust test= 8.49D-01 RLast= 7.13D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04266 R2 -0.02731 0.02968 R3 0.01471 0.00038 0.32952 R4 0.06345 -0.06052 0.00034 0.14932 A1 -0.00011 0.00043 0.00020 0.00057 0.00141 A2 -0.01405 0.01523 0.00013 -0.03164 -0.00033 A3 -0.00004 0.00000 -0.00000 -0.00001 0.00018 A2 A3 A2 0.00844 A3 -0.00007 0.00020 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00028 0.00166 0.17090 0.32952 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.71305529D-07 EMin= 1.77615871D-04 Quartic linear search produced a step of 0.07922. Iteration 1 RMS(Cart)= 0.01867516 RMS(Int)= 0.00029024 Iteration 2 RMS(Cart)= 0.00017602 RMS(Int)= 0.00015330 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015330 Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00004714 Iteration 2 RMS(Cart)= 0.00001636 RMS(Int)= 0.00005191 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00005504 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00005612 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00005646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00029 0.00000 0.00000 -0.00000 10.50688 R2 8.18079 0.00004 0.00343 -0.01630 -0.01255 8.16824 R3 2.42449 0.00001 -0.00000 0.00003 0.00002 2.42451 R4 2.42643 -0.00037 -0.00122 -0.00094 -0.00184 2.42459 A1 1.74655 0.00001 -0.00152 0.01563 0.01411 1.76065 A2 2.81345 0.00004 -0.00396 0.02815 0.02437 2.83782 A3 3.15142 -0.00000 0.00080 -0.00857 -0.00777 3.14365 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.027649 0.001800 NO RMS Displacement 0.018771 0.001200 NO Predicted change in Energy=-7.897963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.214482 0.001316 -0.930101 2 17 0 0.172232 0.000210 4.616434 3 1 0 0.383078 0.000042 3.350841 4 1 0 -1.495796 -0.001569 -0.995722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.560000 0.000000 3 H 4.322447 1.283035 0.000000 4 H 1.282996 5.854794 4.735270 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.0077137 0.9162788 0.9134981 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2585324344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002804 -0.002170 0.010423 Rot= 0.999999 -0.000040 -0.001234 0.000232 Ang= -0.14 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671543734 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016068 -0.000000392 0.000243153 2 17 -0.000043348 -0.000000300 -0.000066623 3 1 0.000026484 0.000000462 -0.000176859 4 1 0.000000796 0.000000229 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243153 RMS 0.000090222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128986 RMS 0.000072779 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.97D-07 DEPred=-7.90D-07 R= 6.29D-01 Trust test= 6.29D-01 RLast= 3.18D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04803 R2 -0.03285 0.03538 R3 0.01469 0.00041 0.32951 R4 0.07756 -0.07504 0.00023 0.18611 A1 -0.00054 0.00086 0.00021 -0.00050 0.00143 A2 -0.01781 0.01908 0.00017 -0.04136 -0.00005 A3 0.00012 -0.00016 -0.00001 0.00038 0.00017 A2 A3 A2 0.01099 A3 -0.00017 0.00021 ITU= 0 1 0 Eigenvalues --- 0.00018 0.00034 0.00165 0.21192 0.32951 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.45476230D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41640 -0.41640 Iteration 1 RMS(Cart)= 0.00726082 RMS(Int)= 0.00008094 Iteration 2 RMS(Cart)= 0.00003071 RMS(Int)= 0.00006996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006996 Iteration 1 RMS(Cart)= 0.00002437 RMS(Int)= 0.00002172 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00002537 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00002588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00011 -0.00000 0.00000 -0.00000 10.50688 R2 8.16824 -0.00013 -0.00522 -0.00119 -0.00626 8.16198 R3 2.42451 -0.00000 0.00001 -0.00001 -0.00000 2.42451 R4 2.42459 0.00005 -0.00077 0.00115 0.00053 2.42512 A1 1.76065 -0.00000 0.00587 -0.00119 0.00469 1.76534 A2 2.83782 -0.00007 0.01015 0.00011 0.01034 2.84816 A3 3.14365 -0.00000 -0.00324 -0.00018 -0.00341 3.14023 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.010919 0.001800 NO RMS Displacement 0.007293 0.001200 NO Predicted change in Energy=-6.504577D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.214676 0.000864 -0.927469 2 17 0 0.177990 -0.000530 4.618647 3 1 0 0.377299 0.001008 3.350904 4 1 0 -1.495581 -0.001342 -1.000631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.560000 0.000000 3 H 4.319133 1.283316 0.000000 4 H 1.282994 5.863200 4.737461 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.6081288 0.9162062 0.9134406 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2563548446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001370 -0.000906 0.003978 Rot= 1.000000 -0.000017 -0.000484 0.000097 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671543824 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017277 0.000000009 0.000243429 2 17 -0.000017805 0.000000267 -0.000232316 3 1 0.000000996 -0.000000280 -0.000011665 4 1 -0.000000468 0.000000003 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243429 RMS 0.000097460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165242 RMS 0.000075172 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.05D-08 DEPred=-6.50D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.34D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04688 R2 -0.03158 0.03400 R3 0.01464 0.00047 0.32948 R4 0.07576 -0.07295 0.00008 0.18387 A1 -0.00026 0.00058 0.00021 0.00015 0.00145 A2 -0.01799 0.01921 0.00020 -0.04215 -0.00019 A3 0.00003 -0.00007 -0.00001 0.00016 0.00016 A2 A3 A2 0.01138 A3 -0.00012 0.00021 ITU= 0 0 1 0 Eigenvalues --- 0.00019 0.00023 0.00164 0.20831 0.32948 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.07686288D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19137 -1.51816 0.32679 Iteration 1 RMS(Cart)= 0.00344872 RMS(Int)= 0.00004167 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00004027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004027 Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001342 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001424 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00017 -0.00000 0.00000 0.00000 10.50688 R2 8.16198 -0.00008 -0.00336 0.00035 -0.00309 8.15889 R3 2.42451 0.00000 -0.00001 0.00001 0.00000 2.42451 R4 2.42512 -0.00007 0.00123 -0.00105 0.00010 2.42521 A1 1.76534 -0.00000 0.00098 0.00027 0.00125 1.76659 A2 2.84816 -0.00004 0.00435 0.00124 0.00554 2.85370 A3 3.14023 0.00000 -0.00153 0.00334 0.00181 3.14205 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006087 0.001800 NO RMS Displacement 0.003443 0.001200 NO Predicted change in Energy=-2.761249D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.214579 0.001098 -0.926489 2 17 0 0.180867 -0.000129 4.619430 3 1 0 0.374078 0.000487 3.350689 4 1 0 -1.495335 -0.001456 -1.002178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.560000 0.000000 3 H 4.317496 1.283368 0.000000 4 H 1.282994 5.866186 4.737316 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.3702003 0.9161820 0.9134234 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2560756964 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000950 0.000475 0.001439 Rot= 1.000000 0.000010 -0.000227 -0.000051 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671543824 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016867 -0.000000191 0.000244479 2 17 -0.000014730 -0.000000030 -0.000263087 3 1 -0.000001662 0.000000111 0.000018750 4 1 -0.000000475 0.000000110 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263087 RMS 0.000104020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175042 RMS 0.000079783 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.80D-10 DEPred=-2.76D-09 R= 1.02D-01 Trust test= 1.02D-01 RLast= 6.72D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04944 R2 -0.03392 0.03612 R3 0.01459 0.00051 0.32945 R4 0.08142 -0.07812 -0.00006 0.19626 A1 -0.00098 0.00128 0.00019 -0.00149 0.00154 A2 -0.01849 0.01966 0.00022 -0.04314 0.00005 A3 0.00022 -0.00026 -0.00001 0.00060 0.00014 A2 A3 A2 0.01137 A3 -0.00019 0.00022 ITU= 0 0 0 1 0 Eigenvalues --- 0.00019 0.00026 0.00179 0.22093 0.32945 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.09812650D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.47011 0.48411 0.03604 0.00974 Iteration 1 RMS(Cart)= 0.00231528 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00018 -0.00000 0.00000 0.00000 10.50688 R2 8.15889 -0.00007 0.00205 0.00000 0.00204 8.16092 R3 2.42451 0.00000 -0.00000 0.00000 0.00000 2.42451 R4 2.42521 -0.00009 -0.00006 -0.00000 -0.00007 2.42514 A1 1.76659 0.00000 -0.00101 -0.00000 -0.00102 1.76557 A2 2.85370 -0.00004 -0.00365 0.00000 -0.00365 2.85005 A3 3.14205 -0.00000 -0.00073 -0.00000 -0.00073 3.14132 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003975 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-2.142874D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.214609 0.001005 -0.927196 2 17 0 0.178937 -0.000291 4.618858 3 1 0 0.376182 0.000697 3.350777 4 1 0 -1.495477 -0.001410 -1.000987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.560000 0.000000 3 H 4.318575 1.283330 0.000000 4 H 1.282994 5.863986 4.737190 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.8531527 0.9162002 0.9134368 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.2563389729 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000589 -0.000191 -0.001046 Rot= 1.000000 -0.000004 0.000155 0.000021 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671543826 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016980 -0.000000112 0.000243931 2 17 -0.000017048 0.000000087 -0.000240955 3 1 0.000000440 -0.000000044 -0.000003170 4 1 -0.000000372 0.000000069 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243931 RMS 0.000099226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168033 RMS 0.000076393 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 94 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-09 DEPred=-2.14D-09 R= 9.03D-01 Trust test= 9.03D-01 RLast= 4.37D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05034 R2 -0.03497 0.03730 R3 0.01464 0.00046 0.32942 R4 0.08335 -0.08043 0.00001 0.20038 A1 -0.00078 0.00106 0.00020 -0.00108 0.00164 A2 -0.01905 0.02028 0.00019 -0.04439 -0.00008 A3 0.00016 -0.00018 -0.00001 0.00046 0.00011 A2 A3 A2 0.01170 A3 -0.00015 0.00023 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00022 0.00028 0.00189 0.22673 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.32324710D-11. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.12877 0.55781 0.31342 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096547 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00017 -0.00000 0.00000 -0.00000 10.50688 R2 8.16092 -0.00008 -0.00081 0.00002 -0.00079 8.16014 R3 2.42451 -0.00000 -0.00000 0.00000 -0.00000 2.42451 R4 2.42514 -0.00007 0.00003 -0.00002 0.00001 2.42516 A1 1.76557 -0.00000 0.00049 0.00006 0.00056 1.76613 A2 2.85005 -0.00004 0.00144 -0.00001 0.00143 2.85148 A3 3.14132 0.00000 0.00007 0.00003 0.00009 3.14141 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-3.562106D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.56 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.3186 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.16 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 163.2958 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00888410 RMS(Int)= 0.00794491 Iteration 2 RMS(Cart)= 0.00003949 RMS(Int)= 0.00794486 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00794486 Iteration 1 RMS(Cart)= 0.00274533 RMS(Int)= 0.00246096 Iteration 2 RMS(Cart)= 0.00084993 RMS(Int)= 0.00271150 Iteration 3 RMS(Cart)= 0.00026339 RMS(Int)= 0.00287740 Iteration 4 RMS(Cart)= 0.00008164 RMS(Int)= 0.00293553 Iteration 5 RMS(Cart)= 0.00002531 RMS(Int)= 0.00295414 Iteration 6 RMS(Cart)= 0.00000785 RMS(Int)= 0.00295996 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00296178 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00296234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.215757 0.001017 -0.933837 2 17 0 0.185359 -0.000262 4.631727 3 1 0 0.371938 0.000660 3.353176 4 1 0 -1.496508 -0.001415 -1.009615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.579999 0.000000 3 H 4.327108 1.292093 0.000000 4 H 1.282994 5.886716 4.746056 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.9454265 0.9096509 0.9069366 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0999769365 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001035 0.000025 0.005143 Rot= 1.000000 0.000001 -0.000497 -0.000003 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671491635 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014585 -0.000000126 0.000246463 2 17 0.000723804 0.000003742 -0.005337448 3 1 -0.000738650 -0.000003690 0.005094156 4 1 0.000000260 0.000000075 -0.000003171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005337448 RMS 0.002151923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003698638 RMS 0.001667189 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05034 R2 -0.03497 0.03730 R3 0.01464 0.00046 0.32942 R4 0.08335 -0.08043 0.00001 0.20038 A1 -0.00078 0.00106 0.00020 -0.00108 0.00164 A2 -0.01905 0.02028 0.00019 -0.04439 -0.00008 A3 0.00016 -0.00018 -0.00001 0.00046 0.00011 A2 A3 A2 0.01170 A3 -0.00015 0.00023 ITU= 0 Eigenvalues --- 0.00022 0.00028 0.00188 0.22621 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.23722933D-05 EMin= 2.15534592D-04 Linear search not attempted -- first point. Maximum step size ( 0.120) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06484654 RMS(Int)= 0.00346919 Iteration 2 RMS(Cart)= 0.00233451 RMS(Int)= 0.00145243 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00145241 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145241 Iteration 1 RMS(Cart)= 0.00051286 RMS(Int)= 0.00042992 Iteration 2 RMS(Cart)= 0.00015172 RMS(Int)= 0.00047260 Iteration 3 RMS(Cart)= 0.00004490 RMS(Int)= 0.00049951 Iteration 4 RMS(Cart)= 0.00001329 RMS(Int)= 0.00050847 Iteration 5 RMS(Cart)= 0.00000393 RMS(Int)= 0.00051121 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00051202 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00051227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00173 0.00000 0.00000 0.00000 10.54467 R2 8.17705 0.00148 0.00000 0.05902 0.06198 8.23903 R3 2.42451 -0.00000 0.00000 -0.00001 -0.00001 2.42450 R4 2.44170 -0.00370 0.00000 -0.01314 -0.01029 2.43141 A1 1.76613 0.00001 0.00000 -0.04604 -0.04604 1.72010 A2 2.86045 0.00077 0.00000 -0.08769 -0.08566 2.77478 A3 3.14141 0.00000 0.00000 0.03043 0.03040 3.17181 Item Value Threshold Converged? Maximum Force 0.002941 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.091233 0.001800 NO RMS Displacement 0.063666 0.001200 NO Predicted change in Energy=-3.579886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.214074 0.005412 -0.959135 2 17 0 0.137081 0.006975 4.609804 3 1 0 0.419050 -0.008787 3.354532 4 1 0 -1.497025 -0.003600 -0.963749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580000 0.000000 3 H 4.359905 1.286648 0.000000 4 H 1.282991 5.808176 4.724290 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 290.7728482 0.9102982 0.9074583 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1349969551 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.011470 0.008860 -0.038852 Rot= 0.999991 0.000162 0.004041 -0.000997 Ang= 0.48 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671526998 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017602 -0.000004366 0.000252523 2 17 0.000426346 -0.000029436 -0.002174343 3 1 -0.000439386 0.000031131 0.001936116 4 1 -0.000004561 0.000002671 -0.000014297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002174343 RMS 0.000862038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001515513 RMS 0.000675163 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-05 DEPred=-3.58D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.0175D-01 3.5911D-01 Trust test= 9.88D-01 RLast= 1.20D-01 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03724 R2 -0.02185 0.02416 R3 0.01477 0.00033 0.32942 R4 0.04917 -0.04623 0.00031 0.11263 A1 0.00002 0.00026 0.00020 0.00072 0.00165 A2 -0.01011 0.01134 0.00013 -0.02194 -0.00045 A3 -0.00013 0.00011 -0.00001 -0.00019 0.00010 A2 A3 A2 0.00614 A3 -0.00002 0.00023 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00044 0.00191 0.13010 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14505783D-06 EMin= 2.18812075D-04 Quartic linear search produced a step of 0.61472. Iteration 1 RMS(Cart)= 0.04279496 RMS(Int)= 0.00241336 Iteration 2 RMS(Cart)= 0.00193641 RMS(Int)= 0.00136124 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00136123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136123 Iteration 1 RMS(Cart)= 0.00048274 RMS(Int)= 0.00039586 Iteration 2 RMS(Cart)= 0.00014037 RMS(Int)= 0.00043478 Iteration 3 RMS(Cart)= 0.00004083 RMS(Int)= 0.00045887 Iteration 4 RMS(Cart)= 0.00001187 RMS(Int)= 0.00046675 Iteration 5 RMS(Cart)= 0.00000345 RMS(Int)= 0.00046911 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00046980 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00047000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00073 0.00000 0.00000 0.00000 10.54467 R2 8.23903 0.00049 0.03810 -0.01432 0.02651 8.26553 R3 2.42450 0.00000 -0.00000 0.00003 0.00003 2.42453 R4 2.43141 -0.00152 -0.00633 -0.00191 -0.00563 2.42579 A1 1.72010 0.00003 -0.02830 -0.00086 -0.02915 1.69094 A2 2.77478 0.00035 -0.05266 0.02482 -0.02584 2.74895 A3 3.17181 -0.00001 0.01869 0.08779 0.10636 3.27817 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.064116 0.001800 NO RMS Displacement 0.042618 0.001200 NO Predicted change in Energy=-1.487784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.212342 0.022605 -0.972209 2 17 0 0.121996 0.033209 4.597756 3 1 0 0.429768 -0.042716 3.353842 4 1 0 -1.494391 -0.013098 -0.937937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580000 0.000000 3 H 4.373933 1.283670 0.000000 4 H 1.283004 5.767040 4.703470 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 286.2877220 0.9106276 0.9077612 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1560685298 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.002016 0.033861 -0.020737 Rot= 0.999993 0.000518 0.001348 -0.003437 Ang= 0.43 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671528701 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000003585 -0.000019971 0.000267221 2 17 0.000043514 -0.000040360 -0.000447188 3 1 -0.000050867 0.000048027 0.000210978 4 1 0.000003769 0.000012304 -0.000031011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447188 RMS 0.000164786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232766 RMS 0.000126481 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-06 DEPred=-1.49D-07 R= 1.15D+01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.3930D-01 3.4940D-01 Trust test= 1.15D+01 RLast= 1.16D-01 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03479 R2 -0.01918 0.02128 R3 0.01461 0.00048 0.32942 R4 0.04960 -0.04612 -0.00013 0.12826 A1 0.00065 -0.00035 0.00018 0.00255 0.00173 A2 -0.01260 0.01370 0.00026 -0.03123 -0.00101 A3 -0.00023 0.00019 0.00000 -0.00067 0.00006 A2 A3 A2 0.00963 A3 0.00019 0.00024 ITU= 1 1 0 Eigenvalues --- 0.00019 0.00034 0.00199 0.14565 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.34670287D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.90084 2.90084 Iteration 1 RMS(Cart)= 0.14063854 RMS(Int)= 0.02639280 Iteration 2 RMS(Cart)= 0.02509283 RMS(Int)= 0.00604818 Iteration 3 RMS(Cart)= 0.00073817 RMS(Int)= 0.00597332 Iteration 4 RMS(Cart)= 0.00000701 RMS(Int)= 0.00597332 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00597332 Iteration 1 RMS(Cart)= 0.00202818 RMS(Int)= 0.00189543 Iteration 2 RMS(Cart)= 0.00064332 RMS(Int)= 0.00209075 Iteration 3 RMS(Cart)= 0.00020417 RMS(Int)= 0.00222344 Iteration 4 RMS(Cart)= 0.00006481 RMS(Int)= 0.00227117 Iteration 5 RMS(Cart)= 0.00002057 RMS(Int)= 0.00228683 Iteration 6 RMS(Cart)= 0.00000653 RMS(Int)= 0.00229185 Iteration 7 RMS(Cart)= 0.00000207 RMS(Int)= 0.00229345 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00229396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00022 -0.00000 0.00000 -0.00000 10.54467 R2 8.26553 -0.00001 -0.07690 -0.03744 -0.10131 8.16423 R3 2.42453 -0.00001 -0.00007 0.00002 -0.00006 2.42446 R4 2.42579 -0.00023 0.01632 -0.02420 0.00495 2.43074 A1 1.69094 0.00008 0.08456 0.04977 0.13436 1.82530 A2 2.74895 0.00001 0.07495 0.08476 0.16533 2.91427 A3 3.27817 -0.00004 -0.30854 0.03918 -0.26896 3.00921 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.246933 0.001800 NO RMS Displacement 0.164567 0.001200 NO Predicted change in Energy=-8.451214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.224789 -0.013587 -0.911449 2 17 0 0.224418 -0.026041 4.650426 3 1 0 0.343363 0.034581 3.371083 4 1 0 -1.497961 0.005047 -1.068609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580000 0.000000 3 H 4.320324 1.286290 0.000000 4 H 1.282970 5.972848 4.806476 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 316.3899202 0.9087654 0.9061742 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1113435023 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.84D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.012525 -0.073117 0.093209 Rot= 0.999924 -0.001297 -0.009269 0.008003 Ang= -1.41 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525782 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000034646 0.000010888 0.000214193 2 17 0.000134738 0.000105235 -0.001995203 3 1 -0.000158543 -0.000110973 0.001758408 4 1 -0.000010842 -0.000005151 0.000022602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001995203 RMS 0.000773917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296549 RMS 0.000593232 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.92D-06 DEPred=-8.45D-06 R=-3.45D-01 Trust test=-3.45D-01 RLast= 3.58D-01 DXMaxT set to 1.70D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03315 R2 -0.01681 0.01815 R3 0.01482 0.00028 0.32942 R4 0.04457 -0.03932 0.00037 0.11397 A1 0.00113 -0.00097 0.00015 0.00335 0.00167 A2 -0.01009 0.01068 0.00012 -0.02495 -0.00119 A3 -0.00032 0.00034 0.00002 -0.00071 0.00004 A2 A3 A2 0.00747 A3 0.00018 0.00028 ITU= -1 1 1 0 Eigenvalues --- 0.00027 0.00062 0.00183 0.11991 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.29475641D-05. DidBck=T Rises=T En-DIIS coefs: 0.47742 0.52258 0.00000 Iteration 1 RMS(Cart)= 0.09842027 RMS(Int)= 0.01050253 Iteration 2 RMS(Cart)= 0.00796022 RMS(Int)= 0.00027342 Iteration 3 RMS(Cart)= 0.00007270 RMS(Int)= 0.00026113 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026113 Iteration 1 RMS(Cart)= 0.00009168 RMS(Int)= 0.00007771 Iteration 2 RMS(Cart)= 0.00002733 RMS(Int)= 0.00008545 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00009037 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00009203 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00072 0.00000 0.00000 0.00000 10.54467 R2 8.16423 0.00048 0.05294 0.02553 0.07793 8.24216 R3 2.42446 0.00001 0.00003 0.00000 0.00003 2.42450 R4 2.43074 -0.00130 -0.00259 -0.00687 -0.00997 2.42076 A1 1.82530 -0.00006 -0.07021 0.00640 -0.06381 1.76149 A2 2.91427 0.00019 -0.08640 -0.04231 -0.12906 2.78522 A3 3.00921 0.00004 0.14055 -0.02154 0.11901 3.12822 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.140377 0.001800 NO RMS Displacement 0.098245 0.001200 NO Predicted change in Energy=-1.668597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.220104 0.001907 -0.946113 2 17 0 0.150134 -0.004326 4.621587 3 1 0 0.416833 0.006440 3.368691 4 1 0 -1.501830 -0.004021 -1.002714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580000 0.000000 3 H 4.361565 1.281013 0.000000 4 H 1.282989 5.861889 4.773946 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 294.4559481 0.9097488 0.9069469 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1496210041 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.014477 0.030160 -0.052290 Rot= 0.999974 0.000241 0.006393 -0.003446 Ang= 0.83 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671530578 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000021919 0.000001063 0.000218635 2 17 -0.000291260 -0.000009390 0.001131664 3 1 0.000267737 0.000008851 -0.001364146 4 1 0.000001604 -0.000000523 0.000013847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364146 RMS 0.000528103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000934804 RMS 0.000420327 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.80D-06 DEPred=-1.67D-05 R= 2.87D-01 Trust test= 2.87D-01 RLast= 2.03D-01 DXMaxT set to 1.70D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05553 R2 -0.04052 0.04310 R3 0.01464 0.00045 0.32942 R4 0.09857 -0.09663 -0.00009 0.24429 A1 -0.00073 0.00097 0.00016 -0.00114 0.00183 A2 -0.02446 0.02578 0.00023 -0.05976 -0.00005 A3 -0.00018 0.00016 0.00002 -0.00042 0.00001 A2 A3 A2 0.01667 A3 0.00009 0.00029 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00029 0.00067 0.00209 0.28237 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.57153607D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24775 0.24492 0.11138 0.39594 Iteration 1 RMS(Cart)= 0.01510978 RMS(Int)= 0.00089531 Iteration 2 RMS(Cart)= 0.00014501 RMS(Int)= 0.00088005 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00088005 Iteration 1 RMS(Cart)= 0.00030785 RMS(Int)= 0.00026577 Iteration 2 RMS(Cart)= 0.00009299 RMS(Int)= 0.00029244 Iteration 3 RMS(Cart)= 0.00002809 RMS(Int)= 0.00030963 Iteration 4 RMS(Cart)= 0.00000848 RMS(Int)= 0.00031549 Iteration 5 RMS(Cart)= 0.00000256 RMS(Int)= 0.00031731 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00031787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 0.00024 -0.00000 0.00000 0.00000 10.54467 R2 8.24216 -0.00047 -0.01773 0.00111 -0.01845 8.22372 R3 2.42450 -0.00000 -0.00000 0.00001 0.00000 2.42450 R4 2.42076 0.00093 0.00722 -0.00193 0.00352 2.42428 A1 1.76149 -0.00003 -0.00862 -0.00168 -0.01029 1.75120 A2 2.78522 -0.00028 0.02344 0.00114 0.02345 2.80867 A3 3.12822 0.00000 0.00481 -0.00061 0.00420 3.13242 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.028548 0.001800 NO RMS Displacement 0.015158 0.001200 NO Predicted change in Energy=-1.895972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.216893 0.002540 -0.946258 2 17 0 0.159149 -0.003221 4.621054 3 1 0 0.401726 0.004992 3.361351 4 1 0 -1.498950 -0.004311 -0.994695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580001 0.000000 3 H 4.351803 1.282874 0.000000 4 H 1.282989 5.855419 4.752661 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 296.7523321 0.9098570 0.9070759 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1462471725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.006991 0.001290 -0.000683 Rot= 1.000000 0.000029 -0.000481 -0.000131 Ang= 0.06 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671534258 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017853 0.000000479 0.000236070 2 17 -0.000059962 -0.000000063 0.000025107 3 1 0.000042623 -0.000000210 -0.000261755 4 1 -0.000000514 -0.000000206 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261755 RMS 0.000104326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151544 RMS 0.000085033 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.68D-06 DEPred=-1.90D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 2.8531D-01 9.6102D-02 Trust test= 1.94D+00 RLast= 3.20D-02 DXMaxT set to 1.70D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04427 R2 -0.02823 0.02964 R3 0.01468 0.00040 0.32943 R4 0.07482 -0.07054 -0.00004 0.19531 A1 -0.00025 0.00030 0.00014 -0.00035 0.00185 A2 -0.01954 0.02021 0.00024 -0.05004 -0.00027 A3 -0.00020 0.00021 0.00003 -0.00051 -0.00003 A2 A3 A2 0.01473 A3 0.00015 0.00033 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00033 0.00051 0.00197 0.21881 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.59766281D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.55845 0.13018 0.13091 0.14679 0.03366 Iteration 1 RMS(Cart)= 0.00206885 RMS(Int)= 0.00054637 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00054636 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054636 Iteration 1 RMS(Cart)= 0.00019125 RMS(Int)= 0.00016513 Iteration 2 RMS(Cart)= 0.00005777 RMS(Int)= 0.00018171 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00019239 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00019603 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00019716 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00009 -0.00000 0.00000 -0.00000 10.54467 R2 8.22372 -0.00015 0.00127 -0.00000 0.00013 8.22385 R3 2.42450 0.00000 -0.00000 0.00000 -0.00000 2.42450 R4 2.42428 0.00012 0.00085 -0.00000 -0.00025 2.42403 A1 1.75120 -0.00000 0.00115 0.00000 0.00115 1.75234 A2 2.80867 -0.00008 0.00086 -0.00000 0.00016 2.80883 A3 3.13242 0.00000 0.00605 -0.00000 0.00605 3.13846 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003378 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-7.562277D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.217083 0.003404 -0.945906 2 17 0 0.159431 -0.001840 4.621375 3 1 0 0.401760 0.003204 3.361742 4 1 0 -1.499077 -0.004768 -0.995759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580000 0.000000 3 H 4.351873 1.282740 0.000000 4 H 1.282989 5.856863 4.754058 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 296.8504832 0.9098421 0.9070619 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1465348005 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000177 0.001722 0.000556 Rot= 1.000000 0.000030 -0.000037 -0.000178 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671534187 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018095 -0.000000244 0.000235145 2 17 -0.000074849 -0.000000737 0.000104343 3 1 0.000057195 0.000000775 -0.000340829 4 1 -0.000000440 0.000000206 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340829 RMS 0.000126343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176309 RMS 0.000102972 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 7.04D-08 DEPred=-7.56D-08 R=-9.31D-01 Trust test=-9.31D-01 RLast= 6.16D-03 DXMaxT set to 8.48D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04487 R2 -0.02926 0.03092 R3 0.01480 0.00028 0.32943 R4 0.07348 -0.07056 0.00022 0.18450 A1 -0.00041 0.00037 0.00011 -0.00075 0.00170 A2 -0.01837 0.01933 0.00017 -0.04531 -0.00023 A3 0.00036 -0.00032 0.00002 0.00109 -0.00005 A2 A3 A2 0.01300 A3 -0.00033 0.00026 ITU= -1 1 0 -1 1 1 0 Eigenvalues --- 0.00022 0.00056 0.00183 0.20966 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.09178682D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.77709 -0.28096 0.05805 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01725735 RMS(Int)= 0.00028733 Iteration 2 RMS(Cart)= 0.00024605 RMS(Int)= 0.00003011 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003011 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00006 -0.00000 0.00000 -0.00000 10.54467 R2 8.22385 -0.00018 -0.00837 -0.00885 -0.01715 8.20669 R3 2.42450 0.00000 -0.00000 0.00000 -0.00000 2.42450 R4 2.42403 0.00018 0.00086 0.00026 0.00118 2.42520 A1 1.75234 -0.00000 0.00371 0.00369 0.00739 1.75974 A2 2.80883 -0.00009 0.01304 0.01387 0.02695 2.83578 A3 3.13846 0.00000 0.00612 0.00751 0.01363 3.15210 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.029304 0.001800 NO RMS Displacement 0.017398 0.001200 NO Predicted change in Energy=-2.961828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.216689 0.005290 -0.940478 2 17 0 0.173516 0.001280 4.625859 3 1 0 0.386253 -0.000829 3.360254 4 1 0 -1.498048 -0.005740 -1.004183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.579999 0.000000 3 H 4.342796 1.283362 0.000000 4 H 1.282989 5.872951 4.753833 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 300.6725534 0.9097176 0.9069735 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1432624463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.82D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004595 0.003793 0.008091 Rot= 0.999999 0.000073 -0.001111 -0.000395 Ang= 0.14 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671534632 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016751 -0.000001755 0.000239172 2 17 -0.000009883 -0.000001713 -0.000264195 3 1 -0.000006175 0.000002456 0.000025918 4 1 -0.000000693 0.000001011 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264195 RMS 0.000103322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172706 RMS 0.000078842 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.45D-07 DEPred=-2.96D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.55D-02 DXMaxT set to 8.48D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05668 R2 -0.04119 0.04283 R3 0.01457 0.00050 0.32943 R4 0.10382 -0.10140 -0.00033 0.26181 A1 -0.00177 0.00156 0.00010 -0.00428 0.00165 A2 -0.02649 0.02750 0.00030 -0.06585 0.00053 A3 0.00071 -0.00061 0.00003 0.00197 -0.00002 A2 A3 A2 0.01824 A3 -0.00049 0.00024 ITU= 0 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00018 0.00033 0.00173 0.29704 0.32944 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-6.94851719D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.92695 -2.00000 1.86861 0.20444 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00434267 RMS(Int)= 0.00009421 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00009206 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009206 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00002817 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00003289 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00017 0.00000 0.00000 0.00000 10.54467 R2 8.20669 -0.00007 0.00475 -0.00592 -0.00136 8.20533 R3 2.42450 0.00000 0.00000 -0.00000 0.00000 2.42450 R4 2.42520 -0.00009 -0.00028 0.00038 -0.00009 2.42511 A1 1.75974 0.00000 -0.00082 0.00315 0.00233 1.76207 A2 2.83578 -0.00003 -0.00710 0.00975 0.00254 2.83832 A3 3.15210 -0.00000 -0.01439 0.00155 -0.01284 3.13926 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006957 0.001800 NO RMS Displacement 0.004337 0.001200 NO Predicted change in Energy=-1.223894D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.216927 0.003571 -0.939486 2 17 0 0.175164 -0.001551 4.626719 3 1 0 0.384933 0.002852 3.360675 4 1 0 -1.498138 -0.004872 -1.006457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.580001 0.000000 3 H 4.342076 1.283312 0.000000 4 H 1.282989 5.876447 4.755824 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.1570716 0.9096845 0.9069450 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.1429137995 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000142 -0.003453 0.001526 Rot= 1.000000 -0.000064 -0.000152 0.000366 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671534662 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016896 -0.000000283 0.000238228 2 17 -0.000015071 0.000000520 -0.000234280 3 1 -0.000001317 -0.000000423 -0.000003940 4 1 -0.000000508 0.000000187 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238228 RMS 0.000096682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163601 RMS 0.000074288 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 95 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -3.02D-08 DEPred=-1.22D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.34D-02 DXMaxT set to 8.48D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04337 R2 -0.02873 0.03097 R3 0.01475 0.00031 0.32942 R4 0.06846 -0.06845 0.00011 0.16763 A1 -0.00105 0.00082 0.00012 -0.00236 0.00150 A2 -0.01723 0.01874 0.00016 -0.04130 -0.00002 A3 -0.00034 0.00036 0.00001 -0.00089 0.00003 A2 A3 A2 0.01174 A3 0.00024 0.00023 ITU= 0 0 -1 1 0 -1 1 1 Eigenvalues --- 0.00014 0.00023 0.00163 0.19409 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-9.43489464D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.23315 -0.41110 -0.32529 -0.49676 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01709386 RMS(Int)= 0.00034456 Iteration 2 RMS(Cart)= 0.00013952 RMS(Int)= 0.00027208 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00027208 Iteration 1 RMS(Cart)= 0.00009315 RMS(Int)= 0.00008405 Iteration 2 RMS(Cart)= 0.00002896 RMS(Int)= 0.00009262 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00009831 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00010031 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00010096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.54467 -0.00016 0.00000 0.00000 -0.00000 10.54467 R2 8.20533 -0.00007 -0.01571 0.00043 -0.01470 8.19064 R3 2.42450 0.00000 -0.00000 -0.00000 -0.00000 2.42450 R4 2.42511 -0.00007 0.00072 -0.00068 0.00061 2.42572 A1 1.76207 0.00000 0.00953 -0.00027 0.00926 1.77133 A2 2.83832 -0.00004 0.02537 0.00041 0.02608 2.86440 A3 3.13926 0.00000 -0.00162 -0.00001 -0.00163 3.13763 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.028061 0.001800 NO RMS Displacement 0.017210 0.001200 NO Predicted change in Energy=-3.312134D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.58 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.3421 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 100.9594 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.6239 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.8663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882318 RMS(Int)= 0.00796895 Iteration 2 RMS(Cart)= 0.00003896 RMS(Int)= 0.00796890 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00796890 Iteration 1 RMS(Cart)= 0.00274361 RMS(Int)= 0.00248368 Iteration 2 RMS(Cart)= 0.00085450 RMS(Int)= 0.00273731 Iteration 3 RMS(Cart)= 0.00026638 RMS(Int)= 0.00290633 Iteration 4 RMS(Cart)= 0.00008306 RMS(Int)= 0.00296594 Iteration 5 RMS(Cart)= 0.00002590 RMS(Int)= 0.00298514 Iteration 6 RMS(Cart)= 0.00000808 RMS(Int)= 0.00299119 Iteration 7 RMS(Cart)= 0.00000252 RMS(Int)= 0.00299308 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00299367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.218197 0.003358 -0.940787 2 17 0 0.194854 -0.001750 4.643957 3 1 0 0.366789 0.003127 3.362966 4 1 0 -1.498414 -0.004734 -1.024684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.599999 0.000000 3 H 4.343328 1.292487 0.000000 4 H 1.282988 5.916135 4.767653 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.8563564 0.9030633 0.9004048 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9841389103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004693 -0.000392 0.013100 Rot= 0.999999 0.000006 -0.001578 0.000041 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671478514 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014247 -0.000000090 0.000242842 2 17 0.000691749 0.000021155 -0.005570603 3 1 -0.000705585 -0.000021112 0.005332042 4 1 -0.000000410 0.000000048 -0.000004280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570603 RMS 0.002245342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003843234 RMS 0.001735920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04337 R2 -0.02873 0.03097 R3 0.01475 0.00031 0.32942 R4 0.06846 -0.06845 0.00011 0.16763 A1 -0.00105 0.00082 0.00012 -0.00236 0.00150 A2 -0.01723 0.01874 0.00016 -0.04130 -0.00002 A3 -0.00034 0.00036 0.00001 -0.00089 0.00003 A2 A3 A2 0.01174 A3 0.00024 0.00023 ITU= 0 Eigenvalues --- 0.00016 0.00023 0.00164 0.19245 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.64400645D-04 EMin= 1.55966992D-04 Linear search not attempted -- first point. Maximum step size ( 0.085) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.04684778 RMS(Int)= 0.00182461 Iteration 2 RMS(Cart)= 0.00105998 RMS(Int)= 0.00092185 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00092185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092185 Iteration 1 RMS(Cart)= 0.00032366 RMS(Int)= 0.00027760 Iteration 2 RMS(Cart)= 0.00009738 RMS(Int)= 0.00030541 Iteration 3 RMS(Cart)= 0.00002930 RMS(Int)= 0.00032326 Iteration 4 RMS(Cart)= 0.00000882 RMS(Int)= 0.00032932 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00033120 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00033177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00181 0.00000 0.00000 0.00000 10.58247 R2 8.20770 0.00157 0.00000 0.04007 0.04198 8.24968 R3 2.42450 0.00000 0.00000 0.00001 0.00001 2.42450 R4 2.44245 -0.00384 0.00000 -0.00512 -0.00327 2.43917 A1 1.77133 0.00001 0.00000 -0.02669 -0.02669 1.74463 A2 2.87305 0.00077 0.00000 -0.06960 -0.06840 2.80466 A3 3.13765 0.00000 0.00000 -0.00246 -0.00246 3.13519 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.073519 0.001800 NO RMS Displacement 0.046200 0.001200 NO Predicted change in Energy=-2.384311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.217840 0.003042 -0.956899 2 17 0 0.157391 -0.002663 4.630512 3 1 0 0.405693 0.004275 3.363886 4 1 0 -1.500212 -0.004654 -0.996047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.599999 0.000000 3 H 4.365544 1.290754 0.000000 4 H 1.282993 5.865648 4.758316 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 295.6278189 0.9034785 0.9007258 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9962238947 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.010225 -0.000761 -0.024270 Rot= 0.999995 -0.000042 0.003055 0.000091 Ang= -0.35 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671494270 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014138 0.000000070 0.000239193 2 17 0.000833409 0.000024674 -0.004544426 3 1 -0.000848926 -0.000024785 0.004309180 4 1 0.000001379 0.000000042 -0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544426 RMS 0.001841529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003228570 RMS 0.001440616 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-05 DEPred=-2.38D-05 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 1.4266D-01 2.5403D-01 Trust test= 6.61D-01 RLast= 8.47D-02 DXMaxT set to 1.43D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03333 R2 -0.01889 0.02133 R3 0.01480 0.00026 0.32942 R4 0.03870 -0.03921 0.00025 0.08691 A1 -0.00079 0.00057 0.00012 -0.00172 0.00150 A2 -0.00774 0.00938 0.00012 -0.01854 -0.00017 A3 -0.00031 0.00033 0.00001 -0.00083 0.00003 A2 A3 A2 0.00662 A3 0.00024 0.00023 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00130 0.00220 0.10484 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.68117974D-05 EMin= 2.19510831D-04 Quartic linear search produced a step of 1.29131. Iteration 1 RMS(Cart)= 0.05766811 RMS(Int)= 0.00262766 Iteration 2 RMS(Cart)= 0.00185129 RMS(Int)= 0.00144199 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00144199 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144199 Iteration 1 RMS(Cart)= 0.00050436 RMS(Int)= 0.00043572 Iteration 2 RMS(Cart)= 0.00015232 RMS(Int)= 0.00047946 Iteration 3 RMS(Cart)= 0.00004601 RMS(Int)= 0.00050766 Iteration 4 RMS(Cart)= 0.00001390 RMS(Int)= 0.00051726 Iteration 5 RMS(Cart)= 0.00000420 RMS(Int)= 0.00052025 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00052117 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00052144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00144 0.00000 0.00000 0.00000 10.58247 R2 8.24968 0.00120 0.05421 -0.03468 0.02253 8.27221 R3 2.42450 -0.00000 0.00001 0.00002 0.00003 2.42453 R4 2.43917 -0.00323 -0.00423 -0.02376 -0.02508 2.41409 A1 1.74463 0.00001 -0.03447 -0.03480 -0.06927 1.67536 A2 2.80466 0.00077 -0.08832 0.09180 0.00533 2.80999 A3 3.13519 0.00000 -0.00318 -0.09293 -0.09602 3.03917 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.108688 0.001800 NO RMS Displacement 0.057401 0.001200 NO Predicted change in Energy=-5.429719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.208664 -0.010918 -0.981347 2 17 0 0.150807 -0.024752 4.607086 3 1 0 0.393770 0.032831 3.354245 4 1 0 -1.490881 0.002839 -0.938532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.377465 1.277481 0.000000 4 H 1.283006 5.783578 4.688363 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.6000082 0.9042090 0.9014428 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0863736648 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.81D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.010496 -0.027802 -0.039926 Rot= 0.999995 -0.000463 0.001222 0.002917 Ang= -0.37 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671499190 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 -0.000010204 0.000013412 0.000295907 2 17 -0.000708624 -0.000141571 0.003252440 3 1 0.000715718 0.000136599 -0.003487853 4 1 0.000003110 -0.000008440 -0.000060494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487853 RMS 0.001410915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490830 RMS 0.001115047 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.92D-06 DEPred=-5.43D-05 R= 9.06D-02 Trust test= 9.06D-02 RLast= 1.23D-01 DXMaxT set to 7.13D-02 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04227 R2 -0.02663 0.02784 R3 0.01476 0.00030 0.32942 R4 0.06584 -0.06375 0.00016 0.16414 A1 0.00010 -0.00028 0.00012 0.00060 0.00156 A2 -0.01576 0.01684 0.00014 -0.04029 -0.00077 A3 -0.00034 0.00037 0.00001 -0.00093 0.00003 A2 A3 A2 0.01252 A3 0.00027 0.00023 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00111 0.00213 0.18743 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.31975558D-06 EMin= 2.24223809D-04 Quartic linear search produced a step of -0.47755. Iteration 1 RMS(Cart)= 0.07163045 RMS(Int)= 0.00360972 Iteration 2 RMS(Cart)= 0.00274672 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 0.00087 -0.00000 0.00000 -0.00000 10.58247 R2 8.27221 -0.00110 -0.01076 -0.00672 -0.01747 8.25474 R3 2.42453 -0.00000 -0.00001 -0.00003 -0.00004 2.42449 R4 2.41409 0.00249 0.01198 -0.00098 0.01100 2.42508 A1 1.67536 0.00015 0.03308 0.05943 0.09251 1.76787 A2 2.80999 -0.00072 -0.00255 0.01156 0.00901 2.81900 A3 3.03917 -0.00001 0.04585 0.01598 0.06183 3.10100 Item Value Threshold Converged? Maximum Force 0.002127 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.153444 0.001800 NO RMS Displacement 0.072161 0.001200 NO Predicted change in Energy=-2.618195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221232 -0.001969 -0.949698 2 17 0 0.169592 -0.010178 4.636641 3 1 0 0.398975 0.013945 3.374239 4 1 0 -1.502303 -0.001798 -1.019731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.368219 1.283300 0.000000 4 H 1.282984 5.898292 4.787701 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 299.1438326 0.9031320 0.9004151 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0263194607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.011535 0.017969 0.050887 Rot= 0.999995 0.000324 -0.002475 -0.001940 Ang= 0.36 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525328 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019182 0.000004054 0.000223136 2 17 -0.000009225 0.000006849 -0.000228789 3 1 -0.000010658 -0.000008687 -0.000002149 4 1 0.000000700 -0.000002216 0.000007802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228789 RMS 0.000092606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157941 RMS 0.000072194 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.61D-05 DEPred=-2.62D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.1996D-01 3.4058D-01 Trust test= 9.98D-01 RLast= 1.14D-01 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04206 R2 -0.02635 0.02746 R3 0.01478 0.00028 0.32942 R4 0.06557 -0.06329 0.00021 0.16467 A1 0.00024 -0.00039 0.00012 0.00113 0.00170 A2 -0.01575 0.01675 0.00013 -0.04086 -0.00100 A3 -0.00055 0.00058 0.00001 -0.00148 -0.00006 A2 A3 A2 0.01288 A3 0.00044 0.00023 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00116 0.00245 0.18710 0.32942 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.32946477D-07 EMin= 2.13134929D-04 Quartic linear search produced a step of -0.01727. Iteration 1 RMS(Cart)= 0.01266993 RMS(Int)= 0.00014848 Iteration 2 RMS(Cart)= 0.00017029 RMS(Int)= 0.00004203 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004203 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00001428 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001513 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00016 0.00000 0.00000 0.00000 10.58247 R2 8.25474 -0.00007 0.00030 -0.00284 -0.00245 8.25229 R3 2.42449 -0.00000 0.00000 -0.00000 -0.00000 2.42449 R4 2.42508 -0.00007 -0.00019 0.00039 0.00029 2.42538 A1 1.76787 -0.00002 -0.00160 -0.00653 -0.00813 1.75974 A2 2.81900 -0.00003 -0.00016 0.00335 0.00325 2.82225 A3 3.10100 0.00001 -0.00107 0.03951 0.03844 3.13944 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.021203 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-2.536439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.219685 0.003373 -0.951868 2 17 0 0.169480 -0.001533 4.634591 3 1 0 0.396441 0.002725 3.371371 4 1 0 -1.501204 -0.004564 -1.012642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.366922 1.283453 0.000000 4 H 1.282983 5.889179 4.777100 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 298.9911854 0.9032299 0.9005096 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0287013216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.002067 0.010692 -0.003522 Rot= 0.999999 0.000189 0.000129 -0.001111 Ang= 0.13 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525624 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000018035 -0.000000288 0.000230525 2 17 0.000004625 0.000000756 -0.000321325 3 1 -0.000021786 -0.000000673 0.000089079 4 1 -0.000000874 0.000000205 0.000001721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321325 RMS 0.000117315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187037 RMS 0.000089246 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.96D-07 DEPred=-2.54D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.95D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04374 R2 -0.02817 0.02938 R3 0.01467 0.00039 0.32942 R4 0.06977 -0.06767 -0.00008 0.17495 A1 -0.00016 0.00012 0.00013 -0.00026 0.00149 A2 -0.01692 0.01783 0.00021 -0.04344 -0.00030 A3 -0.00017 0.00017 0.00000 -0.00033 -0.00003 A2 A3 A2 0.01320 A3 0.00002 0.00021 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00020 0.00126 0.00194 0.19896 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.79810536D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06457 -0.06457 Iteration 1 RMS(Cart)= 0.00242853 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00019 0.00000 0.00000 -0.00000 10.58247 R2 8.25229 -0.00005 -0.00016 -0.00193 -0.00207 8.25022 R3 2.42449 0.00000 -0.00000 0.00000 0.00000 2.42449 R4 2.42538 -0.00014 0.00002 -0.00025 -0.00022 2.42515 A1 1.75974 -0.00000 -0.00052 -0.00107 -0.00160 1.75814 A2 2.82225 -0.00002 0.00021 0.00365 0.00387 2.82611 A3 3.13944 0.00000 0.00248 -0.00066 0.00183 3.14127 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004710 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-3.303272D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.219202 0.003627 -0.951981 2 17 0 0.171061 -0.001112 4.634401 3 1 0 0.393948 0.002177 3.370574 4 1 0 -1.500775 -0.004692 -1.011543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.365826 1.283335 0.000000 4 H 1.282984 5.888271 4.774199 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 299.3612860 0.9032435 0.9005264 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0301640729 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001116 0.000512 -0.000272 Rot= 1.000000 0.000010 -0.000091 -0.000053 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525672 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016701 -0.000000511 0.000233032 2 17 -0.000009438 0.000000204 -0.000251434 3 1 -0.000006716 -0.000000023 0.000018748 4 1 -0.000000546 0.000000330 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251434 RMS 0.000099284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166599 RMS 0.000075844 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.86D-08 DEPred=-3.30D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 5.02D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04652 R2 -0.03097 0.03218 R3 0.01472 0.00034 0.32942 R4 0.07360 -0.07140 0.00008 0.17521 A1 0.00153 -0.00157 0.00013 0.00328 0.00209 A2 -0.01677 0.01758 0.00016 -0.03961 -0.00103 A3 -0.00046 0.00046 0.00000 -0.00089 -0.00014 A2 A3 A2 0.01054 A3 0.00013 0.00022 ITU= 0 0 1 -1 1 0 Eigenvalues --- 0.00018 0.00073 0.00205 0.20069 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.69951197D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.77300 -1.73173 -0.04127 Iteration 1 RMS(Cart)= 0.00527398 RMS(Int)= 0.00003661 Iteration 2 RMS(Cart)= 0.00002493 RMS(Int)= 0.00002200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002200 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00017 -0.00000 0.00000 -0.00000 10.58247 R2 8.25022 -0.00007 -0.00377 -0.00105 -0.00478 8.24544 R3 2.42449 0.00000 0.00000 -0.00000 0.00000 2.42449 R4 2.42515 -0.00008 -0.00039 0.00022 -0.00012 2.42503 A1 1.75814 0.00000 -0.00317 0.00479 0.00162 1.75976 A2 2.82611 -0.00003 0.00699 0.00143 0.00845 2.83456 A3 3.14127 -0.00000 0.00482 0.00000 0.00483 3.14609 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009327 0.001800 NO RMS Displacement 0.005292 0.001200 NO Predicted change in Energy=-2.856287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.218989 0.004281 -0.950576 2 17 0 0.175396 -0.000016 4.635517 3 1 0 0.389012 0.000759 3.370151 4 1 0 -1.500388 -0.005024 -1.013640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.599999 0.000000 3 H 4.363297 1.283270 0.000000 4 H 1.282985 5.892474 4.773625 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 300.5161223 0.9032116 0.9005051 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0306314502 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001543 0.001320 0.002050 Rot= 1.000000 0.000026 -0.000334 -0.000138 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525717 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015703 -0.000001043 0.000234679 2 17 -0.000017974 -0.000000654 -0.000213086 3 1 0.000002528 0.000001077 -0.000020073 4 1 -0.000000257 0.000000619 -0.000001520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234679 RMS 0.000091953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155525 RMS 0.000070805 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.47D-08 DEPred=-2.86D-08 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.10D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04290 R2 -0.02739 0.02864 R3 0.01462 0.00044 0.32942 R4 0.06613 -0.06397 -0.00014 0.15925 A1 0.00142 -0.00151 0.00009 0.00336 0.00247 A2 -0.01578 0.01657 0.00022 -0.03715 -0.00146 A3 -0.00061 0.00063 0.00001 -0.00134 -0.00029 A2 A3 A2 0.01005 A3 0.00035 0.00026 ITU= 0 0 0 1 -1 1 0 Eigenvalues --- 0.00016 0.00030 0.00253 0.18188 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-5.95035279D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.58324 0.64675 -1.22999 0.00000 Iteration 1 RMS(Cart)= 0.00626091 RMS(Int)= 0.00005770 Iteration 2 RMS(Cart)= 0.00002592 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004663 Iteration 1 RMS(Cart)= 0.00001650 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00001711 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00016 -0.00000 0.00000 0.00000 10.58247 R2 8.24544 -0.00008 -0.00534 -0.00028 -0.00551 8.23992 R3 2.42449 -0.00000 0.00000 -0.00000 0.00000 2.42449 R4 2.42503 -0.00006 -0.00035 0.00035 0.00010 2.42513 A1 1.75976 0.00000 -0.00102 0.00405 0.00303 1.76279 A2 2.83456 -0.00004 0.00968 -0.00011 0.00963 2.84418 A3 3.14609 -0.00000 0.00506 -0.00144 0.00362 3.14971 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010423 0.001800 NO RMS Displacement 0.006285 0.001200 NO Predicted change in Energy=-1.832783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.218947 0.004758 -0.948590 2 17 0 0.180547 0.000793 4.637140 3 1 0 0.383497 -0.000284 3.369967 4 1 0 -1.500064 -0.005266 -1.017066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.360379 1.283323 0.000000 4 H 1.282985 5.898689 4.774294 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9100359 0.9031609 0.9004673 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0300996211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001542 0.000965 0.002952 Rot= 1.000000 0.000020 -0.000413 -0.000101 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525736 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014970 -0.000001408 0.000235710 2 17 -0.000015111 -0.000001258 -0.000243406 3 1 0.000000123 0.000001860 0.000009805 4 1 0.000000019 0.000000807 -0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243406 RMS 0.000098050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165161 RMS 0.000075113 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.84D-08 DEPred=-1.83D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.21D-02 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04038 R2 -0.02476 0.02589 R3 0.01479 0.00028 0.32943 R4 0.06075 -0.05829 0.00025 0.14786 A1 -0.00119 0.00111 0.00008 -0.00266 0.00212 A2 -0.01352 0.01420 0.00013 -0.03210 -0.00007 A3 0.00024 -0.00022 0.00002 0.00063 -0.00021 A2 A3 A2 0.00830 A3 -0.00008 0.00024 ITU= 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00018 0.00024 0.00229 0.16556 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.48847557D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.47128 -2.00000 1.86146 -0.33274 0.00000 Iteration 1 RMS(Cart)= 0.00233156 RMS(Int)= 0.00005169 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00005149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005149 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001841 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00017 0.00000 0.00000 0.00000 10.58247 R2 8.23992 -0.00007 0.00402 -0.00349 0.00042 8.24034 R3 2.42449 -0.00000 -0.00000 -0.00000 -0.00000 2.42449 R4 2.42513 -0.00008 0.00016 -0.00017 -0.00012 2.42501 A1 1.76279 0.00001 -0.00158 0.00336 0.00178 1.76456 A2 2.84418 -0.00004 -0.00709 0.00658 -0.00056 2.84362 A3 3.14971 -0.00000 -0.00506 -0.00175 -0.00681 3.14290 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003668 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-8.944609D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.219279 0.003862 -0.948104 2 17 0 0.180603 -0.000700 4.637598 3 1 0 0.384003 0.001657 3.370565 4 1 0 -1.500295 -0.004819 -1.018607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.360603 1.283258 0.000000 4 H 1.282984 5.900686 4.776552 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 301.9809404 0.9031396 0.9004466 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0297756024 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000439 -0.001806 0.000787 Rot= 1.000000 -0.000035 -0.000030 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525750 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015737 -0.000000648 0.000234165 2 17 -0.000020621 -0.000000146 -0.000205098 3 1 0.000005040 0.000000413 -0.000028250 4 1 -0.000000156 0.000000381 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234165 RMS 0.000090552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153270 RMS 0.000070105 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.45D-08 DEPred=-8.94D-09 R= 1.62D+00 Trust test= 1.62D+00 RLast= 7.08D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04061 R2 -0.02535 0.02685 R3 0.01469 0.00037 0.32943 R4 0.06072 -0.05916 0.00002 0.14637 A1 -0.00022 0.00019 0.00011 -0.00007 0.00146 A2 -0.01428 0.01518 0.00018 -0.03361 -0.00054 A3 0.00022 -0.00020 0.00001 0.00047 -0.00003 A2 A3 A2 0.00913 A3 -0.00010 0.00018 ITU= 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00017 0.00018 0.00170 0.16690 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.57959865D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.71788 -0.10515 -0.61273 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00443359 RMS(Int)= 0.00002117 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001557 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00015 0.00000 0.00000 -0.00000 10.58247 R2 8.24034 -0.00008 -0.00308 0.00003 -0.00301 8.23733 R3 2.42449 -0.00000 -0.00000 -0.00000 -0.00000 2.42449 R4 2.42501 -0.00005 -0.00003 0.00013 0.00013 2.42514 A1 1.76456 0.00000 0.00313 0.00067 0.00380 1.76836 A2 2.84362 -0.00004 0.00550 -0.00028 0.00523 2.84886 A3 3.14290 -0.00000 -0.00267 0.00020 -0.00247 3.14043 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007102 0.001800 NO RMS Displacement 0.004442 0.001200 NO Predicted change in Energy=-6.259341D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.219630 0.003536 -0.946344 2 17 0 0.183786 -0.001222 4.639104 3 1 0 0.381208 0.002340 3.371056 4 1 0 -1.500333 -0.004654 -1.022365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.359007 1.283330 0.000000 4 H 1.282984 5.906649 4.779371 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.9129951 0.9030861 0.9004017 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0285444293 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000436 -0.000652 0.002691 Rot= 1.000000 -0.000011 -0.000284 0.000069 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525754 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016395 -0.000000352 0.000233181 2 17 -0.000014773 0.000000372 -0.000246734 3 1 -0.000001188 -0.000000228 0.000013366 4 1 -0.000000434 0.000000207 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246734 RMS 0.000098285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165951 RMS 0.000075521 Search for a local minimum. Step number 10 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -3.83D-09 DEPred=-6.26D-09 R= 6.12D-01 Trust test= 6.12D-01 RLast= 7.55D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04211 R2 -0.02667 0.02797 R3 0.01471 0.00035 0.32943 R4 0.06456 -0.06256 0.00008 0.15624 A1 -0.00010 0.00007 0.00012 0.00006 0.00132 A2 -0.01456 0.01532 0.00015 -0.03450 -0.00045 A3 -0.00010 0.00012 0.00000 -0.00023 -0.00004 A2 A3 A2 0.00888 A3 0.00009 0.00018 ITU= 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00017 0.00020 0.00149 0.17611 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.99117424D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.30780 0.86466 -0.17245 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00275207 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00017 0.00000 0.00000 0.00000 10.58247 R2 8.23733 -0.00007 0.00216 0.00013 0.00229 8.23962 R3 2.42449 0.00000 0.00000 -0.00000 0.00000 2.42449 R4 2.42514 -0.00008 -0.00011 0.00007 -0.00004 2.42510 A1 1.76836 -0.00000 -0.00232 0.00076 -0.00156 1.76680 A2 2.84886 -0.00004 -0.00372 -0.00037 -0.00409 2.84477 A3 3.14043 0.00000 0.00054 0.00023 0.00077 3.14119 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004385 0.001800 NO RMS Displacement 0.002751 0.001200 NO Predicted change in Energy=-1.463339D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.219592 0.003637 -0.947268 2 17 0 0.181544 -0.001070 4.638345 3 1 0 0.383528 0.002139 3.371037 4 1 0 -1.500448 -0.004706 -1.020662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.600000 0.000000 3 H 4.360219 1.283307 0.000000 4 H 1.282984 5.903683 4.778749 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.2931189 0.9031110 0.9004209 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 45.0288697063 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000593 0.000198 -0.001380 Rot= 1.000000 0.000003 0.000184 -0.000021 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671525755 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016468 -0.000000443 0.000232927 2 17 -0.000015800 0.000000200 -0.000233848 3 1 -0.000000275 -0.000000019 0.000000632 4 1 -0.000000393 0.000000263 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233848 RMS 0.000095508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161831 RMS 0.000073521 Search for a local minimum. Step number 11 out of a maximum of 20 on scan point 96 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.07D-09 DEPred=-1.46D-09 R= 7.28D-01 Trust test= 7.28D-01 RLast= 5.00D-03 DXMaxT set to 1.20D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04632 R2 -0.03105 0.03251 R3 0.01470 0.00036 0.32943 R4 0.07404 -0.07245 0.00006 0.17738 A1 -0.00023 0.00019 0.00012 -0.00024 0.00148 A2 -0.01705 0.01792 0.00015 -0.04012 -0.00051 A3 -0.00005 0.00008 0.00000 -0.00010 -0.00002 A2 A3 A2 0.01047 A3 0.00004 0.00017 ITU= 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00017 0.00022 0.00171 0.20231 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.13046013D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.41455 0.51804 0.08409 -0.01668 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00133608 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.58247 -0.00016 -0.00000 0.00000 0.00000 10.58247 R2 8.23962 -0.00007 -0.00113 0.00001 -0.00112 8.23850 R3 2.42449 -0.00000 -0.00000 0.00000 0.00000 2.42449 R4 2.42510 -0.00007 0.00001 -0.00001 -0.00000 2.42510 A1 1.76680 -0.00000 0.00069 0.00000 0.00069 1.76749 A2 2.84477 -0.00004 0.00203 0.00001 0.00204 2.84680 A3 3.14119 -0.00000 -0.00040 0.00000 -0.00039 3.14080 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.002200 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-4.552618D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.6 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.3602 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.23 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.993 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00890840 RMS(Int)= 0.00793448 Iteration 2 RMS(Cart)= 0.00003989 RMS(Int)= 0.00793443 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00793443 Iteration 1 RMS(Cart)= 0.00274552 RMS(Int)= 0.00245131 Iteration 2 RMS(Cart)= 0.00084778 RMS(Int)= 0.00270053 Iteration 3 RMS(Cart)= 0.00026204 RMS(Int)= 0.00286510 Iteration 4 RMS(Cart)= 0.00008102 RMS(Int)= 0.00292260 Iteration 5 RMS(Cart)= 0.00002505 RMS(Int)= 0.00294096 Iteration 6 RMS(Cart)= 0.00000775 RMS(Int)= 0.00294669 Iteration 7 RMS(Cart)= 0.00000240 RMS(Int)= 0.00294847 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00294902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.220725 0.003587 -0.953793 2 17 0 0.188341 -0.001125 4.651297 3 1 0 0.378865 0.002214 3.373405 4 1 0 -1.501449 -0.004675 -1.029457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.619999 0.000000 3 H 4.368541 1.292022 0.000000 4 H 1.282984 5.926750 4.787569 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4952877 0.8966990 0.8940574 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.8743409752 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001197 -0.000102 0.005303 Rot= 1.000000 0.000002 -0.000521 0.000010 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671474375 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014108 -0.000000413 0.000235677 2 17 0.000736824 0.000013474 -0.005301155 3 1 -0.000751167 -0.000013301 0.005068565 4 1 0.000000236 0.000000240 -0.000003087 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301155 RMS 0.002140013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685236 RMS 0.001659525 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04632 R2 -0.03105 0.03251 R3 0.01470 0.00036 0.32943 R4 0.07404 -0.07245 0.00006 0.17738 A1 -0.00023 0.00019 0.00012 -0.00024 0.00148 A2 -0.01705 0.01792 0.00015 -0.04012 -0.00051 A3 -0.00005 0.00008 0.00000 -0.00010 -0.00002 A2 A3 A2 0.01047 A3 0.00004 0.00017 ITU= 0 Eigenvalues --- 0.00017 0.00022 0.00171 0.20182 0.32943 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.71064178D-05 EMin= 1.72360757D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04631355 RMS(Int)= 0.00184936 Iteration 2 RMS(Cart)= 0.00119933 RMS(Int)= 0.00087774 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00087774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087774 Iteration 1 RMS(Cart)= 0.00030899 RMS(Int)= 0.00026196 Iteration 2 RMS(Cart)= 0.00009214 RMS(Int)= 0.00028807 Iteration 3 RMS(Cart)= 0.00002748 RMS(Int)= 0.00030468 Iteration 4 RMS(Cart)= 0.00000820 RMS(Int)= 0.00031025 Iteration 5 RMS(Cart)= 0.00000244 RMS(Int)= 0.00031197 Iteration 6 RMS(Cart)= 0.00000073 RMS(Int)= 0.00031248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00171 0.00000 0.00000 0.00000 10.62026 R2 8.25535 0.00147 0.00000 0.05163 0.05343 8.30878 R3 2.42449 -0.00000 0.00000 -0.00001 -0.00001 2.42447 R4 2.44157 -0.00369 0.00000 -0.01501 -0.01327 2.42830 A1 1.76749 0.00001 0.00000 -0.02625 -0.02625 1.74124 A2 2.85590 0.00078 0.00000 -0.06894 -0.06775 2.78814 A3 3.14080 0.00000 0.00000 -0.01128 -0.01127 3.12953 Item Value Threshold Converged? Maximum Force 0.002939 0.000450 NO RMS Force 0.001584 0.000300 NO Maximum Displacement 0.072459 0.001800 NO RMS Displacement 0.045527 0.001200 NO Predicted change in Energy=-3.859115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.220900 0.002021 -0.971150 2 17 0 0.152192 -0.004026 4.636448 3 1 0 0.417208 0.005946 3.379112 4 1 0 -1.503468 -0.003941 -1.002958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.396815 1.285001 0.000000 4 H 1.282977 5.877424 4.784520 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.4776796 0.8970648 0.8943313 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9119880769 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.010708 -0.003259 -0.026484 Rot= 0.999996 -0.000082 0.002893 0.000358 Ang= -0.33 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671514808 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000019932 0.000000818 0.000230591 2 17 0.000202424 0.000009928 -0.001229129 3 1 -0.000218281 -0.000010341 0.001001783 4 1 -0.000004076 -0.000000406 -0.000003246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229129 RMS 0.000470527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810039 RMS 0.000365615 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.04D-05 DEPred=-3.86D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 2.0175D-01 2.7556D-01 Trust test= 1.05D+00 RLast= 9.19D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04080 R2 -0.02539 0.02673 R3 0.01480 0.00026 0.32943 R4 0.05903 -0.05715 0.00029 0.13745 A1 -0.00004 -0.00000 0.00012 0.00020 0.00147 A2 -0.01303 0.01383 0.00010 -0.02964 -0.00061 A3 0.00003 -0.00000 0.00000 0.00009 -0.00002 A2 A3 A2 0.00778 A3 0.00000 0.00017 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00025 0.00170 0.15949 0.32943 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09573211D-07 EMin= 1.72842113D-04 Quartic linear search produced a step of 0.24995. Iteration 1 RMS(Cart)= 0.01140105 RMS(Int)= 0.00027500 Iteration 2 RMS(Cart)= 0.00010987 RMS(Int)= 0.00024286 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024286 Iteration 1 RMS(Cart)= 0.00008581 RMS(Int)= 0.00007217 Iteration 2 RMS(Cart)= 0.00002544 RMS(Int)= 0.00007934 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00008387 Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00008538 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00045 0.00000 0.00000 0.00000 10.62026 R2 8.30878 0.00022 0.01335 -0.00349 0.01036 8.31914 R3 2.42447 0.00000 -0.00000 0.00002 0.00002 2.42449 R4 2.42830 -0.00081 -0.00332 -0.00039 -0.00323 2.42507 A1 1.74124 0.00001 -0.00656 -0.00322 -0.00978 1.73146 A2 2.78814 0.00016 -0.01693 0.00594 -0.01065 2.77749 A3 3.12953 0.00000 -0.00282 -0.01555 -0.01837 3.11116 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.016841 0.001800 NO RMS Displacement 0.011332 0.001200 NO Predicted change in Energy=-1.059558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.220193 -0.000769 -0.975895 2 17 0 0.145793 -0.008444 4.632170 3 1 0 0.422481 0.011646 3.379223 4 1 0 -1.503049 -0.002433 -0.994046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.402299 1.283291 0.000000 4 H 1.282985 5.862851 4.778425 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 291.6507285 0.8971821 0.8944316 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9226668881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.000927 -0.005553 -0.007441 Rot= 1.000000 -0.000094 0.000567 0.000562 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516091 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000014567 0.000003200 0.000234561 2 17 -0.000008224 0.000004966 -0.000226699 3 1 -0.000006210 -0.000006316 -0.000000061 4 1 -0.000000133 -0.000001851 -0.000007802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234561 RMS 0.000094370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157058 RMS 0.000071397 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-06 DEPred=-1.06D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 3.3930D-01 7.7328D-02 Trust test= 1.21D+00 RLast= 2.58D-02 DXMaxT set to 2.02D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04061 R2 -0.02511 0.02635 R3 0.01483 0.00023 0.32943 R4 0.06401 -0.06188 0.00030 0.16252 A1 0.00025 -0.00029 0.00011 0.00105 0.00149 A2 -0.01645 0.01718 0.00013 -0.04104 -0.00088 A3 0.00002 0.00001 0.00001 0.00011 -0.00002 A2 A3 A2 0.01183 A3 -0.00002 0.00017 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00021 0.00174 0.18642 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.69514568D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.00000 3.00000 Iteration 1 RMS(Cart)= 0.06601859 RMS(Int)= 0.00394390 Iteration 2 RMS(Cart)= 0.00348156 RMS(Int)= 0.00137881 Iteration 3 RMS(Cart)= 0.00001361 RMS(Int)= 0.00137869 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137869 Iteration 1 RMS(Cart)= 0.00047556 RMS(Int)= 0.00042822 Iteration 2 RMS(Cart)= 0.00014762 RMS(Int)= 0.00047184 Iteration 3 RMS(Cart)= 0.00004583 RMS(Int)= 0.00050079 Iteration 4 RMS(Cart)= 0.00001423 RMS(Int)= 0.00051095 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00051421 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00051523 Iteration 7 RMS(Cart)= 0.00000043 RMS(Int)= 0.00051555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00016 -0.00000 0.00000 0.00000 10.62026 R2 8.31914 -0.00007 -0.03109 -0.02510 -0.05324 8.26589 R3 2.42449 0.00000 -0.00005 0.00003 -0.00001 2.42448 R4 2.42507 -0.00007 0.00969 -0.01042 0.00215 2.42722 A1 1.73146 0.00002 0.02934 0.02323 0.05256 1.78402 A2 2.77749 -0.00003 0.03196 0.05170 0.08520 2.86269 A3 3.11116 0.00001 0.05511 0.00370 0.05879 3.16995 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.099324 0.001800 NO RMS Displacement 0.068364 0.001200 NO Predicted change in Energy=-7.847183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.223814 0.007417 -0.949669 2 17 0 0.195554 0.005078 4.654662 3 1 0 0.376340 -0.005784 3.383066 4 1 0 -1.503048 -0.006711 -1.046606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.374123 1.284429 0.000000 4 H 1.282979 5.948936 4.811870 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 305.9003279 0.8964445 0.8938257 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9066772304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.84D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.009705 0.016582 0.039982 Rot= 0.999989 0.000301 -0.004282 -0.001800 Ang= 0.53 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516069 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017961 -0.000003193 0.000223070 2 17 0.000076918 -0.000010385 -0.000900227 3 1 -0.000094718 0.000011876 0.000671959 4 1 -0.000000161 0.000001703 0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900227 RMS 0.000332565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546319 RMS 0.000254667 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.21D-08 DEPred=-7.85D-07 R=-2.81D-02 Trust test=-2.81D-02 RLast= 1.28D-01 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04400 R2 -0.02858 0.02988 R3 0.01477 0.00028 0.32941 R4 0.06989 -0.06797 0.00014 0.17104 A1 -0.00016 0.00013 0.00011 0.00001 0.00163 A2 -0.01700 0.01780 0.00015 -0.04101 -0.00059 A3 -0.00013 0.00016 0.00000 -0.00027 0.00005 A2 A3 A2 0.01131 A3 0.00009 0.00020 ITU= -1 1 1 0 Eigenvalues --- 0.00020 0.00029 0.00188 0.19356 0.32941 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.14895926D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37470 0.53426 0.09104 Iteration 1 RMS(Cart)= 0.04063719 RMS(Int)= 0.00153838 Iteration 2 RMS(Cart)= 0.00110251 RMS(Int)= 0.00032330 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00032330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032330 Iteration 1 RMS(Cart)= 0.00011292 RMS(Int)= 0.00009748 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00010727 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00011357 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00011572 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00036 -0.00000 0.00000 0.00000 10.62026 R2 8.26589 0.00014 0.03235 0.00141 0.03309 8.29898 R3 2.42448 -0.00000 0.00001 -0.00000 0.00000 2.42448 R4 2.42722 -0.00055 -0.00105 -0.00106 -0.00277 2.42445 A1 1.78402 -0.00001 -0.03198 0.00345 -0.02853 1.75549 A2 2.86269 0.00007 -0.05231 -0.00072 -0.05344 2.80925 A3 3.16995 -0.00001 -0.03509 -0.00082 -0.03591 3.13404 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000209 0.000300 YES Maximum Displacement 0.057709 0.001800 NO RMS Displacement 0.040615 0.001200 NO Predicted change in Energy=-1.400618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221986 0.002662 -0.964708 2 17 0 0.165016 -0.002826 4.641950 3 1 0 0.405860 0.004409 3.381814 4 1 0 -1.503858 -0.004245 -1.017604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620001 0.000000 3 H 4.391633 1.282966 0.000000 4 H 1.282982 5.900482 4.796038 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 297.0658772 0.8968568 0.8941573 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9192278501 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.006314 -0.009594 -0.022826 Rot= 0.999996 -0.000179 0.002599 0.001020 Ang= -0.32 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516738 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000015903 0.000000292 0.000225448 2 17 -0.000046713 0.000000200 -0.000035412 3 1 0.000029768 -0.000000384 -0.000191444 4 1 0.000001043 -0.000000108 0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225448 RMS 0.000087586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127367 RMS 0.000071314 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.69D-07 DEPred=-1.40D-06 R= 4.78D-01 Trust test= 4.78D-01 RLast= 7.79D-02 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04868 R2 -0.03389 0.03582 R3 0.01440 0.00066 0.32941 R4 0.07993 -0.07962 -0.00080 0.19234 A1 -0.00112 0.00114 0.00014 -0.00210 0.00197 A2 -0.01947 0.02065 0.00038 -0.04638 -0.00014 A3 -0.00015 0.00019 0.00001 -0.00030 0.00011 A2 A3 A2 0.01271 A3 0.00009 0.00021 ITU= 0 -1 1 1 0 Eigenvalues --- 0.00020 0.00031 0.00224 0.22437 0.32943 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.98011240D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48654 0.33260 0.34991 -0.16904 Iteration 1 RMS(Cart)= 0.00669636 RMS(Int)= 0.00023506 Iteration 2 RMS(Cart)= 0.00003510 RMS(Int)= 0.00023156 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023156 Iteration 1 RMS(Cart)= 0.00008086 RMS(Int)= 0.00007036 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00007745 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00008204 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00008361 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00008410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00010 -0.00000 0.00000 -0.00000 10.62026 R2 8.29898 -0.00013 -0.00561 -0.00007 -0.00617 8.29282 R3 2.42448 -0.00000 0.00000 -0.00000 -0.00000 2.42448 R4 2.42445 0.00007 0.00048 0.00011 0.00013 2.42458 A1 1.75549 -0.00000 0.00349 0.00005 0.00354 1.75903 A2 2.80925 -0.00007 0.01023 -0.00006 0.00988 2.81913 A3 3.13404 0.00000 0.00470 -0.00004 0.00466 3.13871 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.010592 0.001800 NO RMS Displacement 0.006653 0.001200 NO Predicted change in Energy=-9.902212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221980 0.003316 -0.962479 2 17 0 0.170338 -0.001720 4.643809 3 1 0 0.400255 0.002982 3.381553 4 1 0 -1.503581 -0.004578 -1.021431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.388370 1.283033 0.000000 4 H 1.282981 5.907365 4.796970 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 298.5476563 0.8968020 0.8941162 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9185906784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.001561 0.001326 0.003342 Rot= 1.000000 0.000027 -0.000428 -0.000138 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516863 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016037 -0.000000229 0.000226156 2 17 -0.000039164 -0.000000009 -0.000075456 3 1 0.000022559 0.000000058 -0.000151834 4 1 0.000000568 0.000000180 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226156 RMS 0.000082762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115842 RMS 0.000066793 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.26D-07 DEPred=-9.90D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.30D-02 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04793 R2 -0.03286 0.03449 R3 0.01424 0.00078 0.32941 R4 0.07996 -0.07900 -0.00127 0.19651 A1 -0.00140 0.00138 0.00013 -0.00280 0.00217 A2 -0.01988 0.02091 0.00049 -0.04808 -0.00002 A3 0.00012 -0.00007 -0.00002 0.00050 0.00013 A2 A3 A2 0.01310 A3 -0.00014 0.00026 ITU= 0 0 -1 1 1 0 Eigenvalues --- 0.00005 0.00026 0.00240 0.22640 0.32944 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 4.83D-05 Eigenvector: A2 R2 A1 A3 R4 1 0.80035 -0.48618 0.31904 0.14580 0.00476 R3 R1 1 -0.00013 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.54964818D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: 0.38094 -0.12543 0.37635 0.36814 0.00000 Iteration 1 RMS(Cart)= 0.00147646 RMS(Int)= 0.00027417 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00027415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027415 Iteration 1 RMS(Cart)= 0.00009553 RMS(Int)= 0.00008328 Iteration 2 RMS(Cart)= 0.00002904 RMS(Int)= 0.00009167 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00009711 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00009898 Iteration 5 RMS(Cart)= 0.00000082 RMS(Int)= 0.00009956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00011 -0.00000 0.00000 0.00000 10.62026 R2 8.29282 -0.00012 -0.00122 0.00038 -0.00141 8.29141 R3 2.42448 -0.00000 0.00000 -0.00000 -0.00000 2.42448 R4 2.42458 0.00004 0.00119 -0.00058 0.00005 2.42463 A1 1.75903 -0.00000 -0.00030 -0.00013 -0.00044 1.75859 A2 2.81913 -0.00006 0.00230 0.00030 0.00226 2.82139 A3 3.13871 0.00000 0.00220 -0.00001 0.00220 3.14090 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002655 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-2.796236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221776 0.003622 -0.962363 2 17 0 0.171335 -0.001218 4.643870 3 1 0 0.398850 0.002332 3.381147 4 1 0 -1.503378 -0.004736 -1.021202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620001 0.000000 3 H 4.387625 1.283061 0.000000 4 H 1.282979 5.907429 4.795748 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 298.8000234 0.8968045 0.8941209 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9188055064 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000569 0.000614 0.000136 Rot= 1.000000 0.000011 -0.000065 -0.000063 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516892 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016622 -0.000000474 0.000227309 2 17 -0.000036542 -0.000000177 -0.000092119 3 1 0.000020369 0.000000336 -0.000135400 4 1 -0.000000449 0.000000315 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227309 RMS 0.000081913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116894 RMS 0.000065688 Search for a local minimum. Step number 7 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.82D-08 DEPred=-2.80D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.48D-03 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04366 R2 -0.02887 0.03074 R3 0.01438 0.00063 0.32940 R4 0.06845 -0.06827 -0.00095 0.16562 A1 -0.00101 0.00089 0.00002 -0.00209 0.00147 A2 -0.01723 0.01846 0.00043 -0.04098 -0.00003 A3 -0.00024 0.00026 -0.00005 -0.00055 -0.00003 A2 A3 A2 0.01144 A3 0.00014 0.00021 ITU= 0 0 0 -1 1 1 0 Eigenvalues --- 0.00009 0.00021 0.00163 0.19320 0.32941 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 is 8.65D-05 Eigenvector: A2 R2 A1 A3 R4 1 0.79322 -0.47802 0.33644 0.17055 0.00427 R3 R1 1 -0.00009 -0.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.33075534D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. Use linear search instead of GDIIS. RFO step: Lambda=-2.09031594D-07 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02073237 RMS(Int)= 0.00037890 Iteration 2 RMS(Cart)= 0.00024954 RMS(Int)= 0.00017973 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017973 Iteration 1 RMS(Cart)= 0.00006183 RMS(Int)= 0.00005522 Iteration 2 RMS(Cart)= 0.00001910 RMS(Int)= 0.00006083 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00006453 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00006582 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00012 0.00000 0.00000 -0.00000 10.62026 R2 8.29141 -0.00011 -0.00282 -0.01567 -0.01811 8.27330 R3 2.42448 0.00000 -0.00001 0.00000 -0.00000 2.42448 R4 2.42463 0.00003 0.00011 0.00042 0.00090 2.42554 A1 1.75859 -0.00000 -0.00087 0.01355 0.01268 1.77128 A2 2.82139 -0.00006 0.00452 0.02555 0.03028 2.85167 A3 3.14090 -0.00000 0.00439 -0.01340 -0.00900 3.13190 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.032284 0.001800 NO RMS Displacement 0.020891 0.001200 NO Predicted change in Energy=-1.465085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.222163 0.002413 -0.955032 2 17 0 0.188080 -0.003047 4.649972 3 1 0 0.381766 0.004720 3.381155 4 1 0 -1.502651 -0.004086 -1.034643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.378043 1.283538 0.000000 4 H 1.282977 5.930718 4.801081 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 303.4784925 0.8966117 0.8939706 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9146020108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.004339 -0.002382 0.011010 Rot= 0.999999 -0.000032 -0.001378 0.000249 Ang= -0.16 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671516963 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000017113 0.000000555 0.000228400 2 17 0.000004353 0.000002646 -0.000373140 3 1 -0.000020013 -0.000002905 0.000144558 4 1 -0.000001453 -0.000000296 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373140 RMS 0.000133238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202842 RMS 0.000101140 Search for a local minimum. Step number 8 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.10D-08 DEPred=-1.47D-07 R= 4.85D-01 Trust test= 4.85D-01 RLast= 3.86D-02 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04363 R2 -0.02855 0.03010 R3 0.01456 0.00043 0.32940 R4 0.06777 -0.06688 -0.00054 0.16251 A1 -0.00104 0.00086 -0.00001 -0.00229 0.00139 A2 -0.01594 0.01696 0.00027 -0.03756 -0.00001 A3 -0.00043 0.00042 -0.00005 -0.00110 -0.00004 A2 A3 A2 0.01000 A3 0.00030 0.00021 ITU= 0 0 0 0 -1 1 1 0 Eigenvalues --- 0.00016 0.00022 0.00153 0.18624 0.32940 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.76004209D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.37797 0.36591 1.29904 -1.04292 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00690223 RMS(Int)= 0.00007678 Iteration 2 RMS(Cart)= 0.00004497 RMS(Int)= 0.00004861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004861 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001745 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00020 0.00000 0.00000 0.00000 10.62026 R2 8.27330 -0.00003 0.00519 0.00002 0.00531 8.27861 R3 2.42448 0.00000 0.00000 0.00000 0.00000 2.42448 R4 2.42554 -0.00017 -0.00044 -0.00002 -0.00037 2.42517 A1 1.77128 -0.00000 -0.00409 0.00000 -0.00409 1.76719 A2 2.85167 -0.00002 -0.00911 0.00001 -0.00904 2.84263 A3 3.13190 0.00000 0.00990 0.00000 0.00990 3.14180 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.009627 0.001800 NO RMS Displacement 0.006888 0.001200 NO Predicted change in Energy=-6.551746D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221982 0.003699 -0.957306 2 17 0 0.183005 -0.000933 4.648080 3 1 0 0.386860 0.001972 3.381034 4 1 0 -1.502852 -0.004737 -1.030356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.620000 0.000000 3 H 4.380854 1.283345 0.000000 4 H 1.282979 5.923408 4.799106 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.0536942 0.8966734 0.8940194 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9162470500 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= -0.001218 0.002586 -0.003422 Rot= 1.000000 0.000047 0.000423 -0.000274 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671517016 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016168 -0.000000504 0.000228211 2 17 -0.000010784 0.000000155 -0.000259162 3 1 -0.000004944 0.000000049 0.000030858 4 1 -0.000000440 0.000000300 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259162 RMS 0.000100250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167709 RMS 0.000076710 Search for a local minimum. Step number 9 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.33D-08 DEPred=-6.55D-08 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.50D-02 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04437 R2 -0.02966 0.03156 R3 0.01413 0.00084 0.32940 R4 0.06840 -0.06845 -0.00158 0.16128 A1 -0.00180 0.00161 0.00002 -0.00422 0.00144 A2 -0.01561 0.01686 0.00050 -0.03617 0.00046 A3 -0.00011 0.00011 -0.00004 -0.00025 -0.00005 A2 A3 A2 0.00947 A3 0.00005 0.00017 ITU= 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00016 0.00024 0.00145 0.18706 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.49650535D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.75372 0.21376 0.43818 -0.40567 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00140234 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00017 0.00000 0.00000 -0.00000 10.62026 R2 8.27861 -0.00006 -0.00129 0.00013 -0.00116 8.27745 R3 2.42448 0.00000 -0.00000 0.00000 -0.00000 2.42448 R4 2.42517 -0.00009 0.00008 -0.00018 -0.00009 2.42508 A1 1.76719 0.00000 0.00042 0.00001 0.00043 1.76762 A2 2.84263 -0.00003 0.00216 0.00008 0.00224 2.84488 A3 3.14180 -0.00000 -0.00126 0.00001 -0.00125 3.14055 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-2.171996D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221931 0.003535 -0.956948 2 17 0 0.184169 -0.001199 4.648358 3 1 0 0.385542 0.002318 3.380964 4 1 0 -1.502748 -0.004654 -1.030923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.619999 0.000000 3 H 4.380240 1.283297 0.000000 4 H 1.282978 5.924520 4.799004 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3627150 0.8966648 0.8940136 Standard basis: 6-311+G(2d,p) (5D, 7F) 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 44.9165175732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.83D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385784/Gau-610430.chk" B after Tr= 0.000406 -0.000328 0.000518 Rot= 1.000000 -0.000006 -0.000090 0.000035 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=20353628. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671517018 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 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 17 0.000016314 -0.000000367 0.000228652 2 17 -0.000015996 0.000000301 -0.000230626 3 1 0.000000455 -0.000000155 0.000002226 4 1 -0.000000774 0.000000220 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230626 RMS 0.000093985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159206 RMS 0.000072329 Search for a local minimum. Step number 10 out of a maximum of 20 on scan point 97 out of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.76D-09 DEPred=-2.17D-09 R= 8.09D-01 Trust test= 8.09D-01 RLast= 2.85D-03 DXMaxT set to 1.01D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04438 R2 -0.02861 0.02937 R3 0.01486 0.00009 0.32942 R4 0.06958 -0.06715 0.00018 0.16672 A1 0.00016 -0.00036 0.00012 0.00051 0.00183 A2 -0.01587 0.01644 0.00001 -0.03744 -0.00084 A3 -0.00013 0.00015 -0.00002 -0.00024 0.00003 A2 A3 A2 0.00975 A3 0.00004 0.00017 ITU= 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00016 0.00023 0.00202 0.18869 0.32942 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.60141939D-11. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.54920 0.45080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073248 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00016 0.00000 0.00000 0.00000 10.62026 R2 8.27745 -0.00007 0.00052 0.00020 0.00073 8.27818 R3 2.42448 0.00000 0.00000 0.00000 0.00000 2.42448 R4 2.42508 -0.00007 0.00004 -0.00005 -0.00001 2.42507 A1 1.76762 0.00000 -0.00019 0.00030 0.00010 1.76772 A2 2.84488 -0.00004 -0.00101 -0.00028 -0.00129 2.84359 A3 3.14055 0.00000 0.00056 -0.00059 -0.00003 3.14052 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-2.359451D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.62 -DE/DX = -0.0002 ! ! R2 R(1,3) 4.3802 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.283 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2833 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 101.2769 -DE/DX = 0.0 ! ! A2 L(1,3,2,4,-1) 162.9996 -DE/DX = 0.0 ! ! A3 L(1,3,2,4,-2) 179.9402 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -921.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.673185 -0.673235 -0.673276 -0.673310 -0.673337 R1 3.700000 3.720000 3.740000 3.759999 3.780000 R2 2.423149 2.442733 2.462352 2.482069 2.501786 R3 1.284561 1.284545 1.284477 1.284440 1.284399 R4 1.288669 1.288586 1.288499 1.288408 1.288316 A1 95.135966 95.312257 95.481657 95.641971 95.794583 A2 170.392469 170.610578 170.818926 170.990633 171.165731 A3 180.000000 180.000000 180.000000 180.000010 179.999951 6 7 8 9 10 Eigenvalues -- -0.673358 -0.673373 -0.673383 -0.673388 -0.673389 R1 3.799999 3.819999 3.840000 3.859999 3.879999 R2 2.521567 2.541691 2.561550 2.581494 2.601446 R3 1.284346 1.284321 1.284285 1.284249 1.284214 R4 1.288506 1.288106 1.288018 1.287922 1.287824 A1 95.950885 96.049325 96.177209 96.297227 96.416049 A2 171.190546 171.322685 171.435870 171.514875 171.591381 A3 180.000342 180.000380 180.000282 180.000164 180.000072 11 12 13 14 15 Eigenvalues -- -0.673386 -0.673379 -0.673369 -0.673355 -0.673339 R1 3.899999 3.919999 3.939999 3.959999 3.979999 R2 2.621431 2.641441 2.661474 2.681525 2.701592 R3 1.284180 1.284147 1.284114 1.284083 1.284052 R4 1.287727 1.287629 1.287532 1.287434 1.287338 A1 96.529098 96.637970 96.742922 96.845222 96.945473 A2 171.652860 171.703313 171.742866 171.773494 171.796528 A3 180.000015 179.999988 179.999979 179.999981 179.999986 16 17 18 19 20 Eigenvalues -- -0.673321 -0.673300 -0.673278 -0.673253 -0.673227 R1 3.999999 4.019999 4.039999 4.059999 4.079999 R2 2.721672 2.741764 2.761869 2.781980 2.802102 R3 1.284023 1.283994 1.283965 1.283938 1.283911 R4 1.287244 1.287150 1.287057 1.286966 1.286876 A1 97.043860 97.140410 97.234128 97.328203 97.420756 A2 171.812895 171.823141 171.826856 171.826760 171.821423 A3 179.999992 179.999996 179.999999 180.000000 180.000001 21 22 23 24 25 Eigenvalues -- -0.673200 -0.673171 -0.673142 -0.673111 -0.673080 R1 4.099999 4.119999 4.139999 4.159999 4.179999 R2 2.822233 2.842372 2.862518 2.882671 2.902831 R3 1.283885 1.283860 1.283835 1.283811 1.283787 R4 1.286787 1.286699 1.286612 1.286527 1.286442 A1 97.511890 97.601754 97.690483 97.778170 97.864788 A2 171.811524 171.797386 171.779401 171.757860 171.732676 A3 180.000000 180.000000 180.000000 179.999999 179.999999 26 27 28 29 30 Eigenvalues -- -0.673048 -0.673015 -0.672982 -0.672949 -0.672915 R1 4.199999 4.220000 4.240000 4.260000 4.280000 R2 2.922999 2.943176 2.963361 2.983556 3.003759 R3 1.283764 1.283742 1.283720 1.283699 1.283678 R4 1.286358 1.286275 1.286193 1.286112 1.286032 A1 97.950377 98.035206 98.119116 98.202042 98.283852 A2 171.703716 171.670917 171.633918 171.592922 171.548029 A3 179.999998 179.999998 179.999998 179.999997 179.999998 31 32 33 34 35 Eigenvalues -- -0.672881 -0.672848 -0.672814 -0.672780 -0.672747 R1 4.300000 4.320000 4.340000 4.360000 4.380000 R2 3.023968 3.044184 3.064407 3.084636 3.104870 R3 1.283658 1.283639 1.283619 1.283601 1.283582 R4 1.285954 1.285877 1.285802 1.285728 1.285656 A1 98.364559 98.444052 98.521660 98.597689 98.672718 A2 171.499798 171.448660 171.394363 171.337592 171.278177 A3 180.000000 180.000001 180.000003 180.000003 180.000003 36 37 38 39 40 Eigenvalues -- -0.672713 -0.672680 -0.672647 -0.672615 -0.672583 R1 4.400000 4.420000 4.440000 4.460000 4.480000 R2 3.125113 3.145366 3.165629 3.185903 3.206187 R3 1.283565 1.283547 1.283530 1.283514 1.283497 R4 1.285584 1.285514 1.285445 1.285377 1.285310 A1 98.746284 98.818160 98.888413 98.957234 99.024498 A2 171.215453 171.148969 171.078526 171.004194 170.925779 A3 180.000002 180.000000 180.000001 180.000002 180.000002 41 42 43 44 45 Eigenvalues -- -0.672551 -0.672520 -0.672489 -0.672458 -0.672428 R1 4.500000 4.520000 4.540000 4.560000 4.580000 R2 3.226481 3.246782 3.267091 3.287408 3.307735 R3 1.283482 1.283466 1.283451 1.283436 1.283422 R4 1.285244 1.285180 1.285117 1.285056 1.284996 A1 99.090588 99.156286 99.221196 99.285083 99.347664 A2 170.844128 170.760209 170.673593 170.584247 170.491928 A3 180.000002 180.000002 180.000001 180.000001 180.000000 46 47 48 49 50 Eigenvalues -- -0.672399 -0.672370 -0.672342 -0.672314 -0.672286 R1 4.600000 4.620000 4.640000 4.660000 4.680000 R2 3.328073 3.348421 3.368781 3.389152 3.409533 R3 1.283408 1.283394 1.283381 1.283368 1.283355 R4 1.284937 1.284880 1.284823 1.284769 1.284716 A1 99.408670 99.467849 99.525058 99.580108 99.632960 A2 170.396400 170.297432 170.195316 170.090065 169.981950 A3 179.999998 179.999999 179.999998 179.999999 180.000000 51 52 53 54 55 Eigenvalues -- -0.672260 -0.672233 -0.672208 -0.672182 -0.672158 R1 4.700000 4.720000 4.740000 4.760000 4.780000 R2 3.429924 3.450323 3.470731 3.491147 3.511884 R3 1.283343 1.283330 1.283318 1.283307 1.283299 R4 1.284664 1.284614 1.284565 1.284518 1.284464 A1 99.683661 99.732383 99.779340 99.824802 99.836504 A2 169.871308 169.758731 169.644474 169.528414 169.310439 A3 180.000002 180.000004 180.000004 180.000004 180.000002 56 57 58 59 60 Eigenvalues -- -0.672134 -0.672110 -0.672087 -0.672064 -0.672042 R1 4.800000 4.819999 4.840001 4.860001 4.880000 R2 3.532594 3.553180 3.573775 3.594782 3.614942 R3 1.283185 1.283272 1.283263 1.283253 1.283242 R4 1.284581 1.284378 1.284321 1.284263 1.284238 A1 99.843251 99.893552 99.920462 99.905490 99.986582 A2 169.052092 168.938367 168.778956 168.496473 168.464024 A3 179.999999 179.999999 179.999998 179.999998 179.999999 61 62 63 64 65 Eigenvalues -- -0.672021 -0.672000 -0.671979 -0.671959 -0.671940 R1 4.900000 4.920000 4.940001 4.960000 4.980001 R2 3.635522 3.656418 3.676737 3.697326 3.718192 R3 1.283218 1.283209 1.283221 1.283204 1.283196 R4 1.284159 1.284124 1.284121 1.284085 1.284028 A1 100.044529 100.080126 100.170470 100.127334 100.137660 A2 168.322248 168.077837 167.995375 167.845487 167.626229 A3 179.999989 179.999976 179.999962 179.999856 180.000027 66 67 68 69 70 Eigenvalues -- -0.671921 -0.671902 -0.671884 -0.671866 -0.671849 R1 5.000000 5.020000 5.040000 5.060001 5.080001 R2 3.738406 3.759239 3.779988 3.800795 3.821128 R3 1.283185 1.283178 1.283168 1.283157 1.283151 R4 1.284009 1.283984 1.283880 1.283908 1.283883 A1 100.208808 100.219821 100.248742 100.261170 100.316440 A2 167.580616 167.367219 167.201423 166.988070 166.915708 A3 180.000147 180.000292 180.002215 180.005935 180.020658 71 72 73 74 75 Eigenvalues -- -0.671832 -0.671816 -0.671800 -0.671784 -0.671769 R1 5.100000 5.120001 5.140000 5.160000 5.180000 R2 3.841064 3.862319 3.883255 3.903786 3.924574 R3 1.283145 1.283135 1.283127 1.283120 1.283111 R4 1.283862 1.283789 1.283791 1.283755 1.283716 A1 100.410012 100.392809 100.400595 100.431868 100.483638 A2 166.946162 166.649062 166.421918 166.304732 166.131886 A3 180.092157 180.209440 180.671710 179.803440 179.162185 76 77 78 79 80 Eigenvalues -- -0.671754 -0.671740 -0.671726 -0.671712 -0.671699 R1 5.200000 5.220000 5.240000 5.260000 5.280000 R2 3.945177 3.965696 3.986734 4.007561 4.028147 R3 1.283104 1.283097 1.283092 1.283083 1.283077 R4 1.283704 1.283642 1.283636 1.283631 1.283589 A1 100.506228 100.526731 100.607370 100.567174 100.617938 A2 165.993529 165.890607 165.652972 165.468753 165.351325 A3 179.550824 179.918446 179.957578 180.020200 180.003459 81 82 83 84 85 Eigenvalues -- -0.671686 -0.671673 -0.671661 -0.671649 -0.671637 R1 5.300000 5.320001 5.340000 5.360001 5.380000 R2 4.049022 4.069430 4.090146 4.110592 4.131159 R3 1.283070 1.283064 1.283057 1.283051 1.283045 R4 1.283584 1.283551 1.283521 1.283514 1.283478 A1 100.649270 100.706121 100.748427 100.796600 100.851038 A2 165.160432 165.084294 164.938456 164.849261 164.740162 A3 179.959728 179.998383 180.018047 180.004478 179.980566 86 87 88 89 90 Eigenvalues -- -0.671626 -0.671615 -0.671604 -0.671593 -0.671583 R1 5.399999 5.419999 5.439999 5.460001 5.479999 R2 4.152031 4.172345 4.192992 4.213800 4.235407 R3 1.283039 1.283035 1.283027 1.283021 1.283016 R4 1.283487 1.283343 1.283463 1.283411 1.283394 A1 100.886480 100.930263 100.999370 101.022765 100.995301 A2 164.555693 164.526981 164.370512 164.217989 163.892773 A3 179.958119 180.044251 179.997622 180.005120 180.004859 91 92 93 94 95 Eigenvalues -- -0.671573 -0.671563 -0.671553 -0.671544 -0.671535 R1 5.499999 5.520001 5.540000 5.560000 5.580001 R2 4.255566 4.276803 4.297852 4.318575 4.342076 R3 1.283010 1.283004 1.282999 1.282994 1.282989 R4 1.283389 1.283352 1.283342 1.283330 1.283312 A1 101.079299 101.110412 101.116858 101.159992 100.959372 A2 163.869349 163.631630 163.429768 163.295793 162.623875 A3 180.010792 179.971569 179.982705 179.984179 179.866337 96 97 Eigenvalues -- -0.671526 -0.671517 R1 5.600000 5.619999 R2 4.360219 4.380240 R3 1.282984 1.282978 R4 1.283307 1.283297 A1 101.230018 101.276917 A2 162.993049 162.999593 A3 179.977119 179.940196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.221931 0.003535 -0.956948 2 17 0 0.184169 -0.001199 4.648358 3 1 0 0.385542 0.002318 3.380964 4 1 0 -1.502748 -0.004654 -1.030923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 Cl 5.619999 0.000000 3 H 4.380240 1.283297 0.000000 4 H 1.282978 5.924520 4.799004 0.000000 Symmetry turned off by external request. Stoichiometry Cl2H2 Framework group C1[X(Cl2H2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 302.3627150 0.8966648 0.8940136 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.57051-101.56152 -9.48538 -9.47639 -7.24976 Alpha occ. eigenvalues -- -7.24077 -7.24025 -7.24019 -7.23124 -7.23123 Alpha occ. eigenvalues -- -0.85919 -0.85018 -0.48722 -0.47819 -0.34600 Alpha occ. eigenvalues -- -0.34537 -0.33673 -0.33666 Alpha virt. eigenvalues -- -0.02255 -0.00721 0.04646 0.05038 0.05623 Alpha virt. eigenvalues -- 0.06021 0.06471 0.07829 0.08149 0.11118 Alpha virt. eigenvalues -- 0.32725 0.33681 0.39752 0.39863 0.40641 Alpha virt. eigenvalues -- 0.40707 0.41760 0.43151 0.44154 0.44457 Alpha virt. eigenvalues -- 0.45230 0.45378 0.45386 0.45723 0.45940 Alpha virt. eigenvalues -- 0.47195 0.69105 0.70258 0.82402 0.87412 Alpha virt. eigenvalues -- 1.45732 1.45740 1.46661 1.46732 1.97994 Alpha virt. eigenvalues -- 1.99940 2.22667 2.22805 2.23624 2.23863 Alpha virt. eigenvalues -- 2.23898 2.25439 2.32372 2.32571 2.33256 Alpha virt. eigenvalues -- 2.33256 2.35753 2.35754 2.36647 2.36658 Alpha virt. eigenvalues -- 2.39500 2.40918 2.66780 2.67460 9.54548 Alpha virt. eigenvalues -- 9.58324 25.74038 25.75948 25.76632 25.77724 Alpha virt. eigenvalues -- 25.94552 25.99186 215.49698 215.54086 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.890309 0.001689 0.001339 0.299714 2 Cl 0.001689 16.897020 0.298820 0.000002 3 H 0.001339 0.298820 0.501883 -0.000023 4 H 0.299714 0.000002 -0.000023 0.507709 Mulliken charges: 1 1 Cl -0.193051 2 Cl -0.197530 3 H 0.197982 4 H 0.192599 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.000452 2 Cl 0.000452 Electronic spatial extent (au): = 1491.2237 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0726 Y= -0.0046 Z= -1.3939 Tot= 1.7588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7374 YY= -28.4396 ZZ= -36.1043 XY= 0.0247 XZ= 1.5904 YZ= 0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6897 YY= 0.9875 ZZ= -6.6772 XY= 0.0247 XZ= 1.5904 YZ= 0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0813 YYY= -0.0910 ZZZ= -186.3456 XYY= 1.1889 XXY= -0.0438 XXZ= -55.8766 XZZ= -2.7575 YZZ= -0.0461 YYZ= -51.7355 XYZ= -0.0145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36.8261 YYYY= -34.7921 ZZZZ= -1968.4870 XXXY= 0.0702 XXXZ= -42.7922 YYYX= 0.0423 YYYZ= 0.3375 ZZZX= -66.5122 ZZZY= 0.1381 XXYY= -13.4052 XXZZ= -321.2131 YYZZ= -325.1165 XXYZ= 0.1302 YYXZ= -16.3301 ZZXY= 0.0633 N-N= 4.491651757325D+01 E-N=-2.280784535610D+03 KE= 9.194689572367D+02 B after Tr= 0.252859 -0.007061 0.020377 Rot= 0.999469 0.000552 0.032405 0.003280 Ang= 3.73 deg. Final structure in terms of initial Z-matrix: Cl Cl,1,B1 H,2,B2,1,A1 H,1,B3,3,A2,2,D1,0 Variables: B1=5.61999936 B2=1.28329681 B3=1.28297822 A1=13.17232895 A2=101.27691671 D1=0.10899634 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\Cl2H2\ESSELMAN\14-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\H2Cl2 HCl dimer Cs\\0,1\Cl,-0.2219307229,0.0035351498,-0.9569477569\Cl,0.1841690 375,-0.0011993836,4.6483580644\H,0.3855419837,0.0023181794,3.380964173 7\H,-1.5027483353,-0.0046539455,-1.0309227114\\Version=ES64L-G16RevC.0 1\HF=-921.6731853,-921.6732348,-921.6732762,-921.6733102,-921.6733373, -921.6733582,-921.6733734,-921.6733833,-921.6733884,-921.6733891,-921. 6733858,-921.6733788,-921.6733686,-921.6733554,-921.6733394,-921.67332 1,-921.6733004,-921.6732778,-921.6732534,-921.6732274,-921.6732,-921.6 731714,-921.6731417,-921.6731111,-921.6730797,-921.6730476,-921.673015 ,-921.672982,-921.6729487,-921.6729151,-921.6728815,-921.6728477,-921. 672814,-921.6727803,-921.6727468,-921.6727134,-921.6726803,-921.672647 4,-921.6726149,-921.6725827,-921.672551,-921.6725196,-921.6724887,-921 .6724583,-921.6724284,-921.672399,-921.67237,-921.6723416,-921.6723138 ,-921.6722865,-921.6722597,-921.6722334,-921.6722077,-921.6721825,-921 .6721578,-921.6721336,-921.67211,-921.6720869,-921.6720643,-921.672042 3,-921.6720208,-921.6719998,-921.6719793,-921.6719593,-921.6719398,-92 1.6719208,-921.6719022,-921.6718841,-921.6718663,-921.6718491,-921.671 8322,-921.6718158,-921.6717997,-921.6717842,-921.6717689,-921.6717542, -921.6717398,-921.6717258,-921.6717122,-921.6716989,-921.671686,-921.6 716733,-921.671661,-921.671649,-921.6716373,-921.6716258,-921.6716146, -921.6716037,-921.6715931,-921.6715827,-921.6715726,-921.6715628,-921. 6715532,-921.6715438,-921.6715347,-921.6715258,-921.671517\RMSD=5.936e -09,8.409e-09,6.178e-09,6.594e-09,5.562e-09,3.336e-09,3.284e-09,3.179e -09,3.243e-09,3.231e-09,3.241e-09,3.247e-09,3.255e-09,3.258e-09,3.263e -09,3.270e-09,3.272e-09,3.279e-09,3.284e-09,3.290e-09,3.297e-09,3.301e -09,3.304e-09,3.307e-09,3.312e-09,3.317e-09,3.323e-09,3.328e-09,3.332e -09,3.335e-09,3.337e-09,3.339e-09,3.339e-09,3.338e-09,3.339e-09,3.342e -09,3.344e-09,3.346e-09,3.347e-09,3.349e-09,3.350e-09,3.345e-09,3.344e -09,3.343e-09,3.343e-09,3.341e-09,3.339e-09,3.337e-09,3.335e-09,3.331e -09,3.327e-09,3.322e-09,3.318e-09,3.313e-09,3.946e-09,3.239e-09,3.409e -09,9.737e-09,1.518e-09,6.584e-09,2.782e-09,3.001e-09,5.897e-09,4.978e -09,1.396e-09,6.384e-09,4.678e-09,1.802e-09,1.133e-09,5.792e-09,1.909e -09,1.015e-09,1.204e-09,9.721e-10,2.026e-09,4.400e-09,2.024e-09,2.532e -09,1.028e-09,9.989e-09,1.805e-09,8.345e-09,2.048e-09,5.130e-09,1.295e -09,1.106e-09,4.732e-09,1.039e-09,9.494e-10,2.023e-09,6.999e-09,3.017e -09,7.948e-09,2.176e-09,1.172e-09,4.969e-09,5.174e-09\PG=C01 [X(Cl2H2) ]\\@ The archive entry for this job was punched. LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 1 hours 37 minutes 47.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 53.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 14 08:07:18 2026.