Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040986/Gau-12553.inp" -scrdir="/home/scan-user-1/run/10040986/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12554. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.490936.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.00001 O 0. 0. -1.37924 O 0. 0. 1.37922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3793 estimate D2E/DX2 ! ! R2 R(1,3) 1.3792 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000013 2 8 0 0.000000 0.000000 -1.379241 3 8 0 0.000000 0.000000 1.379216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.379254 0.000000 3 O 1.379203 2.758457 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000013 2 8 0 0.000000 0.000000 -1.379241 3 8 0 0.000000 0.000000 1.379216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.3048698 8.3048698 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 110.4987579072 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.56D-02 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1652948. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.456842709 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -89.09272 -19.22151 -19.22149 -8.11969 -6.08536 Alpha occ. eigenvalues -- -6.08175 -6.08175 -1.17017 -1.10232 -0.63033 Alpha occ. eigenvalues -- -0.51762 -0.50808 -0.50808 -0.40579 -0.40579 Alpha occ. eigenvalues -- -0.25297 Alpha virt. eigenvalues -- -0.09559 -0.09559 0.21140 0.26544 0.29435 Alpha virt. eigenvalues -- 0.29435 0.64973 0.64973 0.65304 0.71474 Alpha virt. eigenvalues -- 0.71474 0.73872 0.85658 0.87717 0.87717 Alpha virt. eigenvalues -- 1.00975 1.00975 1.13107 1.48324 1.55014 Alpha virt. eigenvalues -- 1.70380 1.70380 1.76431 1.76431 1.84987 Alpha virt. eigenvalues -- 1.84987 2.26747 2.26747 2.78512 2.80727 Alpha virt. eigenvalues -- 3.57088 3.89334 3.94971 Condensed to atoms (all electrons): 1 2 3 1 S 15.747784 -0.082618 -0.082575 2 O -0.082618 8.244286 0.047059 3 O -0.082575 0.047059 8.244196 Mulliken charges: 1 1 S 0.417408 2 O -0.208728 3 O -0.208680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.417408 2 O -0.208728 3 O -0.208680 Electronic spatial extent (au): = 160.5410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6398 YY= -21.6398 ZZ= -26.4616 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6073 YY= 1.6073 ZZ= -3.2145 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.9062 YYYY= -20.9062 ZZZZ= -149.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9687 XXZZ= -26.4836 YYZZ= -26.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.104987579072D+02 E-N=-1.520745523343D+03 KE= 5.463513561261D+02 Symmetry A1 KE= 4.589193346737D+02 Symmetry A2 KE=-1.444633215852D-49 Symmetry B1 KE= 4.371601072617D+01 Symmetry B2 KE= 4.371601072617D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000095457 2 8 0.000000000 0.000000000 -0.149855236 3 8 0.000000000 0.000000000 0.149950693 ------------------------------------------------------------------- Cartesian Forces: Max 0.149950693 RMS 0.070664946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.149950693 RMS 0.105997408 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.35977 R2 0.00000 1.36013 A1 0.00000 0.00000 0.05540 A2 0.00000 0.00000 0.00000 0.05540 ITU= 0 Eigenvalues --- 0.05540 0.05540 1.35977 1.36013 RFO step: Lambda=-3.22803712D-02 EMin= 5.53966357D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07613484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60641 0.14986 0.00000 0.10765 0.10765 2.71406 R2 2.60632 0.14995 0.00000 0.10769 0.10769 2.71401 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.149951 0.000450 NO RMS Force 0.105997 0.000300 NO Maximum Displacement 0.107678 0.001800 NO RMS Displacement 0.076135 0.001200 NO Predicted change in Energy=-1.651442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000006 2 8 0 0.000000 0.000000 -1.436214 3 8 0 0.000000 0.000000 1.436197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.436220 0.000000 3 O 1.436191 2.872411 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000007 2 8 0 0.000000 0.000000 -1.436213 3 8 0 0.000000 0.000000 1.436198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.6590006 7.6590006 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 106.1150626688 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.64D-02 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1652948. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.478883743 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000037979 2 8 0.000000000 0.000000000 -0.060050511 3 8 0.000000000 0.000000000 0.060088490 ------------------------------------------------------------------- Cartesian Forces: Max 0.060088490 RMS 0.028317038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060088490 RMS 0.042475553 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.20D-02 DEPred=-1.65D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D-01 4.5681D-01 Trust test= 1.33D+00 RLast= 1.52D-01 DXMaxT set to 4.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.09713 R2 -0.26281 1.09715 A1 0.00000 0.00000 0.05540 A2 0.00000 0.00000 0.00000 0.05540 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05540 0.05540 0.83433 1.35995 RFO step: Lambda= 0.00000000D+00 EMin= 5.53966357D-02 Quartic linear search produced a step of 0.98033. Iteration 1 RMS(Cart)= 0.07463749 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71406 0.06005 0.10553 0.00000 0.10554 2.81960 R2 2.71401 0.06009 0.10557 0.00000 0.10557 2.81958 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060088 0.000450 NO RMS Force 0.042476 0.000300 NO Maximum Displacement 0.105559 0.001800 NO RMS Displacement 0.074637 0.001200 NO Predicted change in Energy=-3.385338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.492068 3 8 0 0.000000 0.000000 1.492056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.492068 0.000000 3 O 1.492056 2.984124 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000003 2 8 0 0.000000 0.000000 -1.492065 3 8 0 0.000000 0.000000 1.492059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0962936 7.0962936 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.1425677332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.75D-02 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1652948. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -548.484647679 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000010076 2 8 0.000000000 0.000000000 0.001857561 3 8 0.000000000 0.000000000 -0.001847484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857561 RMS 0.000873297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001857561 RMS 0.001309936 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.76D-03 DEPred=-3.39D-03 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 7.6826D-01 4.4782D-01 Trust test= 1.70D+00 RLast= 1.49D-01 DXMaxT set to 4.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.97338 R2 -0.38666 0.97321 A1 0.00000 0.00000 0.05540 A2 0.00000 0.00000 0.00000 0.05540 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05540 0.05540 0.58664 1.35995 RFO step: Lambda= 0.00000000D+00 EMin= 5.53966357D-02 Quartic linear search produced a step of -0.03579. Iteration 1 RMS(Cart)= 0.00267119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81960 -0.00186 -0.00378 0.00000 -0.00378 2.81582 R2 2.81958 -0.00185 -0.00378 0.00000 -0.00377 2.81580 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.003779 0.001800 NO RMS Displacement 0.002671 0.001200 NO Predicted change in Energy=-5.624639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.000001 2 8 0 0.000000 0.000000 -1.490068 3 8 0 0.000000 0.000000 1.490058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.490067 0.000000 3 O 1.490059 2.980126 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000002 2 8 0 0.000000 0.000000 -1.490065 3 8 0 0.000000 0.000000 1.490061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1153469 7.1153469 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.2795999888 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.75D-02 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1652948. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -548.484654657 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000007027 2 8 0.000000000 0.000000000 -0.000005596 3 8 0.000000000 0.000000000 0.000012623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012623 RMS 0.000005164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012623 RMS 0.000006904 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.98D-06 DEPred=-5.62D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-03 DXNew= 7.6826D-01 1.6027D-02 Trust test= 1.24D+00 RLast= 5.34D-03 DXMaxT set to 4.57D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.92555 R2 -0.43357 0.92721 A1 0.00000 0.00000 0.05540 A2 0.00000 0.00000 0.00000 0.05540 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05540 0.05540 0.49280 1.35995 RFO step: Lambda= 0.00000000D+00 EMin= 5.53966357D-02 Quartic linear search produced a step of -0.00486. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81582 0.00001 0.00002 0.00000 0.00002 2.81583 R2 2.81580 0.00001 0.00002 0.00000 0.00002 2.81582 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.773783D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4901 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.000001 2 8 0 0.000000 0.000000 -1.490068 3 8 0 0.000000 0.000000 1.490058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.490067 0.000000 3 O 1.490059 2.980126 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000002 2 8 0 0.000000 0.000000 -1.490065 3 8 0 0.000000 0.000000 1.490061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1153469 7.1153469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -89.09849 -19.22505 -19.22504 -8.12415 -6.08900 Alpha occ. eigenvalues -- -6.08642 -6.08642 -1.11063 -1.05232 -0.65242 Alpha occ. eigenvalues -- -0.50641 -0.47563 -0.47563 -0.37871 -0.37871 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.13409 -0.13409 0.20170 0.23944 0.30042 Alpha virt. eigenvalues -- 0.30042 0.47684 0.65227 0.65227 0.65440 Alpha virt. eigenvalues -- 0.65440 0.77255 0.87446 0.90765 0.90765 Alpha virt. eigenvalues -- 0.99322 0.99322 1.11573 1.30141 1.50858 Alpha virt. eigenvalues -- 1.72578 1.72578 1.75814 1.75814 1.80535 Alpha virt. eigenvalues -- 1.80535 2.12519 2.12519 2.65662 2.69421 Alpha virt. eigenvalues -- 3.51049 3.89418 3.97038 Condensed to atoms (all electrons): 1 2 3 1 S 15.453912 -0.045050 -0.045046 2 O -0.045050 8.335808 0.027336 3 O -0.045046 0.027336 8.335798 Mulliken charges: 1 1 S 0.636184 2 O -0.318095 3 O -0.318089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.636184 2 O -0.318095 3 O -0.318089 Electronic spatial extent (au): = 179.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6335 YY= -21.6335 ZZ= -27.9639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1101 YY= 2.1101 ZZ= -4.2203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.4807 YYYY= -20.4807 ZZZZ= -177.4653 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8269 XXZZ= -30.2199 YYZZ= -30.2199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.022795999888D+02 E-N=-1.504172315056D+03 KE= 5.457373425500D+02 Symmetry A1 KE= 4.585777852679D+02 Symmetry A2 KE=-6.910935418945D-50 Symmetry B1 KE= 4.357977864104D+01 Symmetry B2 KE= 4.357977864104D+01 1\1\GINC-CX1-102-19-1\FOpt\RB3LYP\6-31G(d)\O2S1\SCAN-USER-1\17-Nov-201 7\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne\\Title Card Required\\0,1\S,0.,0.,-0.0000013456\O,0.,0.,-1.49006821 45\O,0.,0.,1.4900575602\\Version=ES64L-G09RevD.01\State=1-SG\HF=-548.4 846547\RMSD=3.193e-09\RMSF=5.164e-06\Dipole=0.,0.,0.0000149\Quadrupole =1.5688411,1.5688411,-3.1376822,0.,0.,0.\PG=C*V [C*(O1S1O1)]\\@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 54.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 18:12:44 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,-0.0000013456 O,0,0.,0.,-1.4900682145 O,0,0.,0.,1.4900575602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4901 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.000001 2 8 0 0.000000 0.000000 -1.490068 3 8 0 0.000000 0.000000 1.490058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.490067 0.000000 3 O 1.490059 2.980126 0.000000 Stoichiometry O2S Framework group C*V[C*(OSO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000002 2 8 0 0.000000 0.000000 -1.490065 3 8 0 0.000000 0.000000 1.490061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1153469 7.1153469 Standard basis: 6-31G(d) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 102.2795999888 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 49 RedAO= T EigKep= 1.75D-02 NBF= 26 3 10 10 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 26 3 10 10 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1652948. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -548.484654657 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 49 NOA= 16 NOB= 16 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1624694. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 4.40D-15 8.33D-09 XBig12= 1.15D+02 7.34D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.40D-15 8.33D-09 XBig12= 4.69D+01 3.36D+00. 9 vectors produced by pass 2 Test12= 4.40D-15 8.33D-09 XBig12= 2.44D-01 2.09D-01. 9 vectors produced by pass 3 Test12= 4.40D-15 8.33D-09 XBig12= 2.05D-03 1.61D-02. 9 vectors produced by pass 4 Test12= 4.40D-15 8.33D-09 XBig12= 8.58D-06 1.10D-03. 9 vectors produced by pass 5 Test12= 4.40D-15 8.33D-09 XBig12= 1.83D-08 5.48D-05. 4 vectors produced by pass 6 Test12= 4.40D-15 8.33D-09 XBig12= 9.73D-11 2.73D-06. 2 vectors produced by pass 7 Test12= 4.40D-15 8.33D-09 XBig12= 2.57D-13 2.36D-07. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 22.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -89.09849 -19.22505 -19.22504 -8.12415 -6.08900 Alpha occ. eigenvalues -- -6.08642 -6.08642 -1.11063 -1.05232 -0.65242 Alpha occ. eigenvalues -- -0.50641 -0.47563 -0.47563 -0.37871 -0.37871 Alpha occ. eigenvalues -- -0.26906 Alpha virt. eigenvalues -- -0.13409 -0.13409 0.20170 0.23944 0.30042 Alpha virt. eigenvalues -- 0.30042 0.47684 0.65227 0.65227 0.65440 Alpha virt. eigenvalues -- 0.65440 0.77255 0.87446 0.90765 0.90765 Alpha virt. eigenvalues -- 0.99322 0.99322 1.11573 1.30141 1.50858 Alpha virt. eigenvalues -- 1.72578 1.72578 1.75814 1.75814 1.80535 Alpha virt. eigenvalues -- 1.80535 2.12519 2.12519 2.65662 2.69421 Alpha virt. eigenvalues -- 3.51049 3.89418 3.97038 Condensed to atoms (all electrons): 1 2 3 1 S 15.453912 -0.045050 -0.045046 2 O -0.045050 8.335808 0.027336 3 O -0.045046 0.027336 8.335798 Mulliken charges: 1 1 S 0.636184 2 O -0.318095 3 O -0.318089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.636184 2 O -0.318095 3 O -0.318089 APT charges: 1 1 S 0.447310 2 O -0.223656 3 O -0.223654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.447310 2 O -0.223656 3 O -0.223654 Electronic spatial extent (au): = 179.8191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6335 YY= -21.6335 ZZ= -27.9639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1101 YY= 2.1101 ZZ= -4.2203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.4807 YYYY= -20.4807 ZZZZ= -177.4653 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8269 XXZZ= -30.2199 YYZZ= -30.2199 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.022795999888D+02 E-N=-1.504172315162D+03 KE= 5.457373425427D+02 Symmetry A1 KE= 4.585777852746D+02 Symmetry A2 KE=-1.459449003553D-49 Symmetry B1 KE= 4.357977863405D+01 Symmetry B2 KE= 4.357977863405D+01 Exact polarizability: 15.333 0.000 15.333 0.000 0.000 37.491 Approx polarizability: 23.421 0.000 23.421 0.000 0.000 124.067 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -733.8620 -733.8620 -0.0046 -0.0046 -0.0045 6.0675 Low frequencies --- 6.0675 905.1422 1242.3384 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3071514 0.3071514 4.1547831 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- -733.8620 -733.8620 905.1422 Red. masses -- 21.3246 21.3246 15.9949 Frc consts -- 6.7664 6.7664 7.7209 IR Inten -- 6.1468 6.1468 0.0000 Atom AN X Y Z X Y Z X Y Z 1 16 0.58 0.00 0.00 0.00 0.58 0.00 0.00 0.00 0.00 2 8 -0.58 0.00 0.00 0.00 -0.58 0.00 0.00 0.00 0.71 3 8 -0.58 0.00 0.00 0.00 -0.58 0.00 0.00 0.00 -0.71 4 SG Frequencies -- 1242.3384 Red. masses -- 21.3246 Frc consts -- 19.3915 IR Inten -- 238.2841 Atom AN X Y Z 1 16 0.00 0.00 0.58 2 8 0.00 0.00 -0.58 3 8 0.00 0.00 -0.58 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 63.96190 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 253.64065 253.64065 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.34148 Rotational constant (GHZ): 7.115347 2 imaginary frequencies ignored. Zero-point vibrational energy 12844.8 (Joules/Mol) 3.06998 (Kcal/Mol) Vibrational temperatures: 1302.30 1787.45 (Kelvin) Zero-point correction= 0.004892 (Hartree/Particle) Thermal correction to Energy= 0.007320 Thermal correction to Enthalpy= 0.008264 Thermal correction to Gibbs Free Energy= -0.017394 Sum of electronic and zero-point Energies= -548.479762 Sum of electronic and thermal Energies= -548.477335 Sum of electronic and thermal Enthalpies= -548.476391 Sum of electronic and thermal Free Energies= -548.502049 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.593 5.640 54.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.386 Rotational 0.592 1.987 15.445 Vibrational 3.112 0.672 0.172 Q Log10(Q) Ln(Q) Total Bot 0.100166D+09 8.000721 18.422342 Total V=0 0.178249D+11 10.251028 23.603864 Vib (Bot) 0.570581D-02 -2.243682 -5.166270 Vib (V=0) 0.101537D+01 0.006624 0.015253 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201065D+08 7.303337 16.816555 Rotational 0.873105D+03 2.941067 6.772056 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000007028 2 8 0.000000000 0.000000000 -0.000005596 3 8 0.000000000 0.000000000 0.000012623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012623 RMS 0.000005164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012623 RMS 0.000006904 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 0.48144 R2 0.01447 0.48146 A1 0.00000 0.00000 -0.64598 A2 0.00000 0.00000 0.00000 -0.64598 ITU= 0 Eigenvalues --- -0.64598 -0.64598 0.46698 0.49591 Eigenvalue 1 is -6.46D-01 should be greater than 0.000000 Eigenvector: A2 R2 A1 R1 1 -1.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -6.46D-01 should be greater than 0.000000 Eigenvector: A1 R1 R2 A2 1 -1.00000 0.00000 0.00000 0.00000 Angle between quadratic step and forces= 1.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81582 0.00001 0.00000 0.00001 0.00001 2.81583 R2 2.81580 0.00001 0.00000 0.00003 0.00003 2.81583 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.937668D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4901 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-19-1\Freq\RB3LYP\6-31G(d)\O2S1\SCAN-USER-1\17-Nov-201 7\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\S,0.,0.,-0.0000013456\O,0.,0.,-1.4900682 145\O,0.,0.,1.4900575602\\Version=ES64L-G09RevD.01\State=1-SG\HF=-548. 4846547\RMSD=5.133e-10\RMSF=5.164e-06\ZeroPoint=0.0048923\Thermal=0.00 73199\Dipole=0.,0.,0.0000149\DipoleDeriv=-0.3175259,0.,0.,0.,-0.317525 9,0.,0.,0.,1.9769813,0.1587599,0.,0.,0.,0.1587599,0.,0.,0.,-0.9884872, 0.158766,0.,0.,0.,0.158766,0.,0.,0.,-0.9884941\Polar=15.3333888,0.,15. 3333888,0.,0.,37.4905523\PG=C*V [C*(O1S1O1)]\NImag=2\\-0.32589789,0.,- 0.32589789,0.,0.,0.93396924,0.16294726,0.,0.,-0.08146165,0.,0.16294726 ,0.,0.,-0.08146165,0.,0.,-0.46697126,0.,0.,0.48143631,0.16295063,0.,0. ,-0.08148561,0.,0.,-0.08146501,0.,0.16295063,0.,0.,-0.08148561,0.,0.,- 0.08146501,0.,0.,-0.46699798,0.,0.,-0.01446505,0.,0.,0.48146302\\0.,0. ,0.00000703,0.,0.,0.00000560,0.,0.,-0.00001262\\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 32.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 17 18:12:50 2017.