Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557196/Gau-7046.inp" -scrdir="/scratch/webmo-13362/557196/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7047. 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). 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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 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C2H2 acetylene in water ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0.92478 0.76659 0. H 1.76395 1.46222 0. H -0.83917 -0.69563 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(2,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,4,-3,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,4,-2,-2) 180.0 estimate D2E/DX2 ! ! A4 L(1,2,3,-2,-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 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.924779 0.766593 0.000000 3 1 0 1.763948 1.462220 0.000000 4 1 0 -0.839168 -0.695627 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.201200 0.000000 3 H 2.291200 1.090000 0.000000 4 H 1.090000 2.291200 3.381200 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.600600 2 6 0 0.000000 0.000000 -0.600600 3 1 0 0.000000 0.000000 -1.690600 4 1 0 -0.000000 -0.000000 1.690600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.0512804 35.0512804 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6132954579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 -0.000000 0.600600 2 C 2 1.9255 1.100 0.000000 0.000000 -0.600600 3 H 3 1.4430 1.100 0.000000 0.000000 -1.690600 4 H 4 1.4430 1.100 -0.000000 -0.000000 1.690600 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.03D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=10547876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 768108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 379 30. Iteration 1 A^-1*A deviation from unit magnitude is 2.00D-15 for 322. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 179 143. Error on total polarization charges = 0.00450 SCF Done: E(RB3LYP) = -77.3283272530 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19617 -10.19368 -0.74734 -0.55788 -0.48608 Alpha occ. eigenvalues -- -0.28809 -0.28809 Alpha virt. eigenvalues -- 0.05037 0.05037 0.10700 0.15086 0.43172 Alpha virt. eigenvalues -- 0.46694 0.52455 0.52455 0.65134 0.65134 Alpha virt. eigenvalues -- 0.74821 0.81919 1.01296 1.20452 1.49205 Alpha virt. eigenvalues -- 1.50754 1.50754 1.54325 1.54325 1.94145 Alpha virt. eigenvalues -- 1.94145 2.41193 2.49123 2.49123 3.17445 Alpha virt. eigenvalues -- 4.11886 4.30239 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.901021 0.998488 -0.027181 0.352674 2 C 0.998488 4.901021 0.352674 -0.027181 3 H -0.027181 0.352674 0.447867 0.001640 4 H 0.352674 -0.027181 0.001640 0.447867 Mulliken charges: 1 1 C -0.225002 2 C -0.225002 3 H 0.225002 4 H 0.225002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 59.9894 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= -13.1031 YY= -13.1031 ZZ= -6.2340 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2897 YY= -2.2897 ZZ= 4.5794 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 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= -13.4834 YYYY= -13.4834 ZZZZ= -35.2441 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4945 XXZZ= -11.6913 YYZZ= -11.6913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.461329545787D+01 E-N=-2.282498442319D+02 KE= 7.649476200333D+01 Symmetry AG KE= 3.781904748645D+01 Symmetry B1G KE= 9.454488962527D-32 Symmetry B2G KE= 4.383849214597D-31 Symmetry B3G KE= 3.328726544978D-31 Symmetry AU KE= 5.593267516599D-32 Symmetry B1U KE= 3.425669535943D+01 Symmetry B2U KE= 2.209509578727D+00 Symmetry B3U KE= 2.209509578727D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 6 -0.021649954 -0.017946672 0.000000000 2 6 0.021649954 0.017946672 -0.000000000 3 1 -0.012400614 -0.010279456 0.000000000 4 1 0.012400614 0.010279456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021649954 RMS 0.013230306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016107217 RMS 0.009733751 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 R3 A1 A2 R1 1.04222 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00000 0.00235 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.34813 1.04222 RFO step: Lambda=-1.62186930D-03 EMin= 2.34830060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02175927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.16D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26994 0.01201 0.00000 0.01151 0.01151 2.28145 R2 2.05980 -0.01611 0.00000 -0.04605 -0.04605 2.01375 R3 2.05980 -0.01611 0.00000 -0.04605 -0.04605 2.01375 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 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016107 0.000450 NO RMS Force 0.009734 0.000300 NO Maximum Displacement 0.031025 0.001800 NO RMS Displacement 0.021759 0.001200 NO Predicted change in Energy=-8.144819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002344 -0.001943 -0.000000 2 6 0 0.927124 0.768537 0.000000 3 1 0 1.747530 1.448610 0.000000 4 1 0 -0.822751 -0.682017 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.207290 0.000000 3 H 2.272920 1.065629 0.000000 4 H 1.065629 2.272920 3.338549 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.603645 2 6 0 0.000000 -0.000000 -0.603645 3 1 0 -0.000000 -0.000000 -1.669275 4 1 0 -0.000000 0.000000 1.669275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.1889507 35.1889507 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6908120144 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 -0.000000 0.603645 2 C 2 1.9255 1.100 -0.000000 0.000000 -0.603645 3 H 3 1.4430 1.100 -0.000000 0.000000 -1.669275 4 H 4 1.4430 1.100 0.000000 0.000000 1.669275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.04D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/557196/Gau-7047.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Keep R1 ints in memory in symmetry-blocked form, NReq=10547876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 768108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 206 110. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 357 68. Error on total polarization charges = 0.00444 SCF Done: E(RB3LYP) = -77.3290560181 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 6 0.002810403 0.002329676 -0.000000000 2 6 -0.002810403 -0.002329676 0.000000000 3 1 0.001531028 0.001269142 0.000000000 4 1 -0.001531028 -0.001269142 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810403 RMS 0.001697082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001988660 RMS 0.001234681 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= -7.29D-04 DEPred=-8.14D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 5.0454D-01 1.9842D-01 Trust test= 8.95D-01 RLast= 6.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.05564 R2 -0.01657 0.36846 R3 -0.01657 0.02033 0.36846 A1 0.00000 -0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 -0.00000 0.00000 0.00235 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A4 0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 A4 A3 0.00235 A4 -0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.38797 1.05647 RFO step: Lambda=-4.09900913D-08 EMin= 2.34830060D-03 Quartic linear search produced a step of -0.10498. Iteration 1 RMS(Cart)= 0.00220441 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.89D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28145 -0.00166 -0.00121 -0.00019 -0.00140 2.28005 R2 2.01375 0.00199 0.00483 -0.00007 0.00476 2.01851 R3 2.01375 0.00199 0.00483 -0.00007 0.00476 2.01851 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 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-1.119487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002060 -0.001707 -0.000000 2 6 0 0.926839 0.768301 0.000000 3 1 0 1.749185 1.449983 0.000000 4 1 0 -0.824406 -0.683390 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.206551 0.000000 3 H 2.274701 1.068150 0.000000 4 H 1.068150 2.274701 3.342851 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.603275 2 6 0 0.000000 -0.000000 -0.603275 3 1 0 -0.000000 0.000000 -1.671425 4 1 0 -0.000000 0.000000 1.671425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.1797160 35.1797160 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6840320165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 -0.000000 0.603275 2 C 2 1.9255 1.100 0.000000 0.000000 -0.603275 3 H 3 1.4430 1.100 -0.000000 0.000000 -1.671425 4 H 4 1.4430 1.100 -0.000000 -0.000000 1.671425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.04D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/557196/Gau-7047.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10547876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 768108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 493 456. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 493. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 358 69. Error on total polarization charges = 0.00445 SCF Done: E(RB3LYP) = -77.3290666371 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0104 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 6 0.000023080 0.000019132 0.000000000 2 6 -0.000023080 -0.000019132 -0.000000000 3 1 -0.000002629 -0.000002180 0.000000000 4 1 0.000002629 0.000002180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023080 RMS 0.000012318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033394 RMS 0.000012753 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-05 DEPred=-1.12D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 5.0454D-01 2.0640D-02 Trust test= 9.49D-01 RLast= 6.88D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.04775 R2 -0.01720 0.38065 R3 -0.01720 0.03252 0.38065 A1 0.00000 -0.00000 -0.00000 0.00235 A2 0.00000 -0.00000 -0.00000 0.00000 0.00235 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A4 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.00235 A4 -0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.00235 0.00235 0.34813 Eigenvalues --- 0.41223 1.04868 RFO step: Lambda= 0.00000000D+00 EMin= 2.34830060D-03 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.61D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28005 -0.00003 -0.00000 -0.00003 -0.00003 2.28002 R2 2.01851 -0.00000 0.00000 -0.00001 -0.00001 2.01850 R3 2.01851 -0.00000 0.00000 -0.00001 -0.00001 2.01850 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 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.702364D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0682 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0682 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002060 -0.001707 -0.000000 2 6 0 0.926839 0.768301 0.000000 3 1 0 1.749185 1.449983 0.000000 4 1 0 -0.824406 -0.683390 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.206551 0.000000 3 H 2.274701 1.068150 0.000000 4 H 1.068150 2.274701 3.342851 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.603275 2 6 0 0.000000 0.000000 -0.603275 3 1 0 0.000000 -0.000000 -1.671425 4 1 0 -0.000000 -0.000000 1.671425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.1797160 35.1797160 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19581 -10.19343 -0.74728 -0.56474 -0.49111 Alpha occ. eigenvalues -- -0.28755 -0.28755 Alpha virt. eigenvalues -- 0.04811 0.04811 0.11424 0.15792 0.42827 Alpha virt. eigenvalues -- 0.46550 0.52550 0.52550 0.65043 0.65043 Alpha virt. eigenvalues -- 0.74976 0.82740 1.02524 1.21183 1.50162 Alpha virt. eigenvalues -- 1.50162 1.50179 1.54443 1.54443 1.93803 Alpha virt. eigenvalues -- 1.93803 2.42583 2.48220 2.48220 3.18312 Alpha virt. eigenvalues -- 4.12863 4.32451 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.911559 0.980330 -0.030839 0.357943 2 C 0.980330 4.911559 0.357943 -0.030839 3 H -0.030839 0.357943 0.452174 0.001728 4 H 0.357943 -0.030839 0.001728 0.452174 Mulliken charges: 1 1 C -0.218993 2 C -0.218993 3 H 0.218993 4 H 0.218993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 59.7084 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= -13.0735 YY= -13.0735 ZZ= -6.3489 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2415 YY= -2.2415 ZZ= 4.4831 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 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= -13.4542 YYYY= -13.4542 ZZZZ= -35.6284 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4.4847 XXZZ= -11.5382 YYZZ= -11.5382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.468403201655D+01 E-N=-2.284021509250D+02 KE= 7.653301263697D+01 Symmetry AG KE= 3.783336626560D+01 Symmetry B1G KE= 1.469862736812D-31 Symmetry B2G KE= 3.814341669943D-31 Symmetry B3G KE= 1.724012169309D-31 Symmetry AU KE= 9.764120983216D-32 Symmetry B1U KE= 3.428839186867D+01 Symmetry B2U KE= 2.205627251352D+00 Symmetry B3U KE= 2.205627251352D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C2H2\BESSELMAN\21-Jan-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivit y\\C2H2 acetylene in water\\0,1\C,-0.0020597432,-0.0017074175,0.\C,0.9 268388146,0.7683005975,0.\H,1.7491854821,1.4499827034,0.\H,-0.82440641 06,-0.6833895234,0.\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-77.32906 66\RMSD=2.328e-09\RMSF=1.232e-05\Dipole=0.,0.,0.\Quadrupole=1.296793,0 .3697305,-1.6665235,2.4564333,0.,0.\PG=D*H [C*(H1C1.C1H1)]\\@ The archive entry for this job was punched. TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 1 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:56:42 2021. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/557196/Gau-7047.chk" ----------------------- C2H2 acetylene in water ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0020597432,-0.0017074175,0. C,0,0.9268388146,0.7683005975,0. H,0,1.7491854821,1.4499827034,0. H,0,-0.8244064106,-0.6833895234,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0682 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0682 calculate D2E/DX2 analytically ! ! A1 L(2,1,4,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(2,1,4,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 -0.002060 -0.001707 -0.000000 2 6 0 0.926839 0.768301 0.000000 3 1 0 1.749185 1.449983 0.000000 4 1 0 -0.824406 -0.683390 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 C 1.206551 0.000000 3 H 2.274701 1.068150 0.000000 4 H 1.068150 2.274701 3.342851 0.000000 Stoichiometry C2H2 Framework group D*H[C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.603275 2 6 0 0.000000 0.000000 -0.603275 3 1 0 -0.000000 -0.000000 -1.671425 4 1 0 -0.000000 -0.000000 1.671425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 35.1797160 35.1797160 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.6840320165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.603275 2 C 2 1.9255 1.100 0.000000 0.000000 -0.603275 3 H 3 1.4430 1.100 -0.000000 -0.000000 -1.671425 4 H 4 1.4430 1.100 -0.000000 -0.000000 1.671425 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.04D-03 NBF= 10 1 3 3 1 10 3 3 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 3 1 10 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/557196/Gau-7047.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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=10547876. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 768108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-15 for 53 1. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 358 69. Error on total polarization charges = 0.00445 SCF Done: E(RB3LYP) = -77.3290666371 A.U. after 1 cycles NFock= 1 Conv=0.38D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 34 NOA= 7 NOB= 7 NVA= 27 NVB= 27 **** Warning!!: The largest alpha MO coefficient is 0.14542614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=10509503. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.10D-15 1.11D-08 XBig12= 3.31D+01 3.77D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.10D-15 1.11D-08 XBig12= 1.27D+01 1.76D+00. 9 vectors produced by pass 2 Test12= 2.10D-15 1.11D-08 XBig12= 2.91D-01 2.97D-01. 9 vectors produced by pass 3 Test12= 2.10D-15 1.11D-08 XBig12= 5.32D-04 7.73D-03. 9 vectors produced by pass 4 Test12= 2.10D-15 1.11D-08 XBig12= 7.30D-07 3.94D-04. 5 vectors produced by pass 5 Test12= 2.10D-15 1.11D-08 XBig12= 2.69D-10 6.08D-06. 1 vectors produced by pass 6 Test12= 2.10D-15 1.11D-08 XBig12= 4.38D-13 1.84D-07. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 17.22 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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -10.19581 -10.19343 -0.74728 -0.56474 -0.49111 Alpha occ. eigenvalues -- -0.28755 -0.28755 Alpha virt. eigenvalues -- 0.04811 0.04811 0.11424 0.15792 0.42827 Alpha virt. eigenvalues -- 0.46550 0.52550 0.52550 0.65043 0.65043 Alpha virt. eigenvalues -- 0.74976 0.82740 1.02524 1.21183 1.50162 Alpha virt. eigenvalues -- 1.50162 1.50179 1.54443 1.54443 1.93803 Alpha virt. eigenvalues -- 1.93803 2.42583 2.48220 2.48220 3.18312 Alpha virt. eigenvalues -- 4.12863 4.32451 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.911559 0.980330 -0.030839 0.357943 2 C 0.980330 4.911559 0.357943 -0.030839 3 H -0.030839 0.357943 0.452174 0.001728 4 H 0.357943 -0.030839 0.001728 0.452174 Mulliken charges: 1 1 C -0.218993 2 C -0.218993 3 H 0.218993 4 H 0.218993 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 APT charges: 1 1 C -0.230089 2 C -0.230089 3 H 0.230089 4 H 0.230089 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 2 C -0.000000 Electronic spatial extent (au): = 59.7084 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= -13.0735 YY= -13.0735 ZZ= -6.3489 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2415 YY= -2.2415 ZZ= 4.4831 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 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= -13.4542 YYYY= -13.4542 ZZZZ= -35.6284 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4.4847 XXZZ= -11.5382 YYZZ= -11.5382 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.468403201655D+01 E-N=-2.284021510455D+02 KE= 7.653301268562D+01 Symmetry AG KE= 3.783336627777D+01 Symmetry B1G KE= 7.420086833282D-32 Symmetry B2G KE= 5.293943785111D-32 Symmetry B3G KE= 2.429084776371D-30 Symmetry AU KE= 5.653210689564D-32 Symmetry B1U KE= 3.428839187850D+01 Symmetry B2U KE= 2.205627264674D+00 Symmetry B3U KE= 2.205627264674D+00 Exact polarizability: 8.711 -0.000 8.711 -0.000 0.000 34.243 Approx polarizability: 9.789 0.000 9.789 0.000 0.000 50.549 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -35.8670 -35.8670 0.0004 0.0004 0.0005 576.3975 Low frequencies --- 576.3975 780.2113 780.2113 Diagonal vibrational polarizability: 4.5834390 4.5834390 0.2899699 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 PIG PIG PIU Frequencies -- 576.3946 576.3946 780.2113 Red. masses -- 1.5724 1.5724 1.0848 Frc consts -- 0.3078 0.3078 0.3891 IR Inten -- 0.0000 0.0000 103.6771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.16 -0.00 0.16 0.00 0.00 0.00 -0.06 0.00 2 6 0.00 -0.16 0.00 -0.16 -0.00 -0.00 0.00 -0.06 -0.00 3 1 -0.01 0.69 0.00 0.69 0.01 -0.00 -0.01 0.70 -0.00 4 1 0.01 -0.69 -0.00 -0.69 -0.01 0.00 -0.01 0.70 0.00 4 5 6 PIU SGG SGU Frequencies -- 780.2113 2077.0238 3425.9615 Red. masses -- 1.0848 3.8060 1.0848 Frc consts -- 0.3891 9.6739 7.5019 IR Inten -- 103.6771 0.0000 126.4692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 -0.00 0.00 0.36 -0.00 0.00 -0.06 2 6 -0.06 -0.00 0.00 0.00 0.00 -0.36 0.00 0.00 -0.06 3 1 0.70 0.01 -0.00 -0.00 -0.00 -0.61 0.00 -0.00 0.70 4 1 0.70 0.01 -0.00 0.00 -0.00 0.61 0.00 -0.00 0.70 7 SGG Frequencies -- 3527.4989 Red. masses -- 1.2303 Frc consts -- 9.0196 IR Inten -- 0.0000 Atom AN X Y Z 1 6 0.00 -0.00 0.10 2 6 -0.00 0.00 -0.10 3 1 -0.00 -0.00 0.70 4 1 -0.00 0.00 -0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 26.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 51.300619 51.300619 X 0.000000 -0.293309 0.956018 Y -0.000000 0.956018 0.293309 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 1.68836 Rotational constant (GHZ): 35.179716 Zero-point vibrational energy 70242.9 (Joules/Mol) 16.78846 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 829.30 829.30 1122.55 1122.55 2988.37 (Kelvin) 4929.19 5075.28 Zero-point correction= 0.026754 (Hartree/Particle) Thermal correction to Energy= 0.029630 Thermal correction to Enthalpy= 0.030575 Thermal correction to Gibbs Free Energy= 0.007755 Sum of electronic and zero-point Energies= -77.302313 Sum of electronic and thermal Energies= -77.299436 Sum of electronic and thermal Enthalpies= -77.298492 Sum of electronic and thermal Free Energies= -77.321312 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.593 8.509 48.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.592 1.987 10.891 Vibrational 17.112 3.541 1.433 Vibration 1 0.933 1.082 0.492 Vibration 2 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.271109D-03 -3.566857 -8.212991 Total V=0 0.548489D+09 8.739168 20.122678 Vib (Bot) 0.588705D-12 -12.230102 -28.160851 Vib (Bot) 1 0.265325D+00 -0.576222 -1.326801 Vib (Bot) 2 0.265325D+00 -0.576222 -1.326801 Vib (V=0) 0.119103D+01 0.075922 0.174817 Vib (V=0) 1 0.106604D+01 0.027772 0.063947 Vib (V=0) 2 0.106604D+01 0.027772 0.063947 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521562D+07 6.717306 15.467168 Rotational 0.882957D+02 1.945940 4.480692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023074 0.000019127 -0.000000000 2 6 -0.000023074 -0.000019127 -0.000000000 3 1 -0.000002629 -0.000002180 0.000000000 4 1 0.000002629 0.000002180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023074 RMS 0.000012315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033387 RMS 0.000012750 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 R3 A1 A2 R1 1.12476 R2 -0.00623 0.41318 R3 -0.00623 0.00021 0.41318 A1 -0.00000 -0.00000 0.00000 0.05916 A2 0.00000 0.00000 0.00000 -0.02810 0.05916 A3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A4 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A4 A3 0.03506 A4 -0.01666 0.03506 ITU= 0 Eigenvalues --- 0.01841 0.03105 0.05172 0.08726 0.41297 Eigenvalues --- 0.41327 1.12487 Angle between quadratic step and forces= 14.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28005 -0.00003 0.00000 -0.00003 -0.00003 2.28002 R2 2.01851 -0.00000 0.00000 -0.00001 -0.00001 2.01850 R3 2.01851 -0.00000 0.00000 -0.00001 -0.00001 2.01850 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 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.268746D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2066 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0682 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0682 -DE/DX = 0.0 ! ! A1 L(2,1,4,-3,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(2,1,4,-2,-2) 180.0 -DE/DX = 0.0 ! ! A4 L(1,2,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.172212D+02 0.255192D+01 0.283940D+01 aniso 0.255320D+02 0.378345D+01 0.420966D+01 xx 0.238437D+02 0.353328D+01 0.393130D+01 yx 0.125446D+02 0.185892D+01 0.206833D+01 yy 0.191094D+02 0.283172D+01 0.315071D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.871055D+01 0.129077D+01 0.143618D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C2H2\BESSELMAN\21-Jan-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C2H2 acetylene in water\\0,1\C,-0.0020597432,-0.0017074175,0.\C,0.92 68388146,0.7683005975,0.\H,1.7491854821,1.4499827034,0.\H,-0.824406410 6,-0.6833895234,0.\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-77.329066 6\RMSD=3.753e-10\RMSF=1.231e-05\ZeroPoint=0.0267541\Thermal=0.0296305\ ETot=-77.2994362\HTot=-77.298492\GTot=-77.3213121\Dipole=0.,0.,0.\Dipo leDeriv=-0.2361141,-0.0114121,0.,-0.0114121,-0.2318072,0.,0.,0.,-0.222 3472,-0.2361141,-0.0114121,0.,-0.0114121,-0.2318072,0.,0.,0.,-0.222347 2,0.2361141,0.0114121,0.,0.0114121,0.2318072,0.,0.,0.,0.2223472,0.2361 141,0.0114121,0.,0.0114121,0.2318072,0.,0.,0.,0.2223472\Polar=23.84373 8,12.544615,19.1093773,0.,0.,8.7105517\Quadrupole=1.296793,0.3697305,- 1.6665235,2.4564334,0.,0.\PG=D*H [C*(H1C1.C1H1)]\NImag=0\\0.93517255,0 .74216068,0.65507975,0.,0.,0.03986761,-0.68167637,-0.54978003,0.,0.935 17255,-0.54978003,-0.47418838,0.,0.74216068,0.65507975,0.,0.,-0.018449 67,0.,0.,0.03986761,0.00380830,0.00316519,0.,-0.25730448,-0.19554584,0 .,0.25082937,0.00316519,0.00261375,0.,-0.19554584,-0.18350512,0.,0.195 84560,0.17691688,0.,0.,-0.00001002,0.,0.,-0.02140792,0.,0.,0.01457118, -0.25730448,-0.19554584,0.,0.00380830,0.00316519,0.,0.00266681,-0.0034 6495,0.,0.25082937,-0.19554584,-0.18350512,0.,0.00316519,0.00261375,0. ,-0.00346495,0.00397449,0.,0.19584560,0.17691688,0.,0.,-0.02140792,0., 0.,-0.00001002,0.,0.,0.00684676,0.,0.,0.01457118\\-0.00002307,-0.00001 913,0.,0.00002307,0.00001913,0.,0.00000263,0.00000218,0.,-0.00000263,- 0.00000218,0.\\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 10:56:50 2021.