Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385427/Gau-22135.inp" -scrdir="/scratch/webmo-1704971/385427/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22136. 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 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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; -------------- COCl2 phosgene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.275 B2 1.76 B3 1.76 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 8 0 0.000000 0.000000 1.275000 3 17 0 1.524205 0.000000 -0.880000 4 17 0 -1.524205 0.000000 -0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.275000 0.000000 3 Cl 1.760000 2.639550 0.000000 4 Cl 1.760000 2.639550 3.048409 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.410833 2 8 0 -0.000000 0.000000 1.685833 3 17 0 0.000000 1.524205 -0.469167 4 17 0 -0.000000 -1.524205 -0.469167 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0385526 3.1104213 2.2426535 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 185.9568673974 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 7.94D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.80235606 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61070-101.61069 -19.18230 -10.40106 -9.52395 Alpha occ. eigenvalues -- -9.52393 -7.28900 -7.28900 -7.27926 -7.27926 Alpha occ. eigenvalues -- -7.27774 -7.27774 -1.08232 -0.91638 -0.88074 Alpha occ. eigenvalues -- -0.61751 -0.52398 -0.49581 -0.46925 -0.38097 Alpha occ. eigenvalues -- -0.37087 -0.36638 -0.35662 -0.32362 Alpha virt. eigenvalues -- -0.09825 -0.07402 0.00470 0.01650 0.04435 Alpha virt. eigenvalues -- 0.05188 0.05351 0.07763 0.08557 0.08619 Alpha virt. eigenvalues -- 0.10314 0.10400 0.12718 0.13453 0.17551 Alpha virt. eigenvalues -- 0.20334 0.24446 0.24599 0.28662 0.30352 Alpha virt. eigenvalues -- 0.33910 0.36796 0.37713 0.38841 0.40366 Alpha virt. eigenvalues -- 0.41473 0.41937 0.42144 0.43819 0.44107 Alpha virt. eigenvalues -- 0.44619 0.46462 0.49606 0.54339 0.62457 Alpha virt. eigenvalues -- 0.64643 0.64735 0.75192 0.75368 0.76195 Alpha virt. eigenvalues -- 0.88697 0.90200 0.95003 1.01753 1.08500 Alpha virt. eigenvalues -- 1.09673 1.16406 1.19694 1.26150 1.30280 Alpha virt. eigenvalues -- 1.53651 1.58120 1.69511 1.85130 2.04743 Alpha virt. eigenvalues -- 2.18305 2.22484 2.24649 2.26705 2.30166 Alpha virt. eigenvalues -- 2.31416 2.32129 2.33919 2.39035 2.39537 Alpha virt. eigenvalues -- 2.42560 2.42744 2.45405 2.48615 2.62688 Alpha virt. eigenvalues -- 2.63041 2.66980 2.81899 3.16831 3.23751 Alpha virt. eigenvalues -- 3.24604 3.24727 3.33558 3.51956 3.63956 Alpha virt. eigenvalues -- 4.97942 5.04381 5.65760 6.72246 6.76429 Alpha virt. eigenvalues -- 6.91943 7.04797 7.15218 9.68647 9.75255 Alpha virt. eigenvalues -- 23.59285 25.74451 25.80399 25.86626 25.97186 Alpha virt. eigenvalues -- 26.67069 27.14840 49.86503 215.67863 215.74209 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.897659 0.422925 0.347597 0.347597 2 O 0.422925 8.023082 -0.083098 -0.083098 3 Cl 0.347597 -0.083098 16.677452 -0.089745 4 Cl 0.347597 -0.083098 -0.089745 16.677452 Mulliken charges: 1 1 C -0.015778 2 O -0.279811 3 Cl 0.147794 4 Cl 0.147794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015778 2 O -0.279811 3 Cl 0.147794 4 Cl 0.147794 Electronic spatial extent (au): = 474.1687 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8863 Tot= 1.8863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3775 YY= -33.0985 ZZ= -39.8794 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7410 YY= 3.0199 ZZ= -3.7609 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.4640 XYY= 0.0000 XXY= -0.0000 XXZ= 0.8126 XZZ= 0.0000 YZZ= 0.0000 YYZ= -5.2052 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2040 YYYY= -350.0551 ZZZZ= -184.3694 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -70.7620 XXZZ= -34.8586 YYZZ= -88.4421 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.859568673974D+02 E-N=-2.825358318043D+03 KE= 1.030889395920D+03 Symmetry A1 KE= 5.153766131626D+02 Symmetry A2 KE= 4.597208153953D+01 Symmetry B1 KE= 4.936036151172D+01 Symmetry B2 KE= 4.201803397065D+02 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 -0.000000000 0.000000000 0.126432302 2 8 0.000000000 0.000000000 -0.122281094 3 17 -0.016274898 -0.000000000 -0.002075604 4 17 0.016274898 -0.000000000 -0.002075604 ------------------------------------------------------------------- Cartesian Forces: Max 0.126432302 RMS 0.051215357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122281094 RMS 0.047841268 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 0.74643 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.00238 0.25000 0.25000 0.29539 0.29539 Eigenvalues --- 0.74643 RFO step: Lambda=-2.31641827D-02 EMin= 2.37799098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06960883 RMS(Int)= 0.00152872 Iteration 2 RMS(Cart)= 0.00131659 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.74D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.12228 0.00000 -0.15889 -0.15889 2.25051 R2 3.32592 -0.01306 0.00000 -0.04099 -0.04099 3.28493 R3 3.32592 -0.01306 0.00000 -0.04099 -0.04099 3.28493 A1 2.09440 0.01101 0.00000 0.04032 0.04032 2.13472 A2 2.09440 0.01101 0.00000 0.04032 0.04032 2.13472 A3 2.09440 -0.02203 0.00000 -0.08064 -0.08064 2.01375 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.122281 0.000450 NO RMS Force 0.047841 0.000300 NO Maximum Displacement 0.104016 0.001800 NO RMS Displacement 0.070144 0.001200 NO Predicted change in Energy=-1.202639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.045587 2 8 0 -0.000000 -0.000000 1.236506 3 17 0 1.469162 -0.000000 -0.883546 4 17 0 -1.469162 0.000000 -0.883546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.190919 0.000000 3 Cl 1.738311 2.579352 0.000000 4 Cl 1.738311 2.579352 2.938323 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.459649 2 8 0 -0.000000 0.000000 1.650568 3 17 0 -0.000000 1.469162 -0.469484 4 17 0 -0.000000 -1.469162 -0.469484 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2151152 3.3478550 2.3785424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 191.2809363076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 7.70D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385427/Gau-22136.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.81695601 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0025 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 -0.000000000 0.000000000 0.037727815 2 8 -0.000000000 0.000000000 -0.021674435 3 17 0.003204391 -0.000000000 -0.008026690 4 17 -0.003204391 -0.000000000 -0.008026690 ------------------------------------------------------------------- Cartesian Forces: Max 0.037727815 RMS 0.013046586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021674435 RMS 0.010369873 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= -1.46D-02 DEPred=-1.20D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8758D-01 Trust test= 1.21D+00 RLast= 1.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.64908 R2 0.04201 0.31004 R3 0.04201 0.01464 0.31004 A1 0.02468 -0.00030 -0.00030 0.24701 A2 0.02468 -0.00030 -0.00030 -0.00299 0.24701 A3 -0.04935 0.00060 0.00060 0.00598 0.00598 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.23805 D1 -0.00000 0.00238 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.22256 0.25000 0.29539 0.31557 Eigenvalues --- 0.66771 RFO step: Lambda=-1.17868424D-03 EMin= 2.37799098D-03 Quartic linear search produced a step of 0.16381. Iteration 1 RMS(Cart)= 0.02605968 RMS(Int)= 0.00047109 Iteration 2 RMS(Cart)= 0.00061922 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.51D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25051 -0.02167 -0.02603 -0.00929 -0.03532 2.21519 R2 3.28493 0.00700 -0.00671 0.03648 0.02977 3.31470 R3 3.28493 0.00700 -0.00671 0.03648 0.02977 3.31470 A1 2.13472 0.00555 0.00661 0.01605 0.02265 2.15737 A2 2.13472 0.00555 0.00661 0.01605 0.02265 2.15737 A3 2.01375 -0.01111 -0.01321 -0.03210 -0.04531 1.96844 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021674 0.000450 NO RMS Force 0.010370 0.000300 NO Maximum Displacement 0.048287 0.001800 NO RMS Displacement 0.026372 0.001200 NO Predicted change in Energy=-1.096304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.071139 2 8 0 -0.000000 -0.000000 1.243369 3 17 0 1.460858 -0.000000 -0.899754 4 17 0 -1.460858 0.000000 -0.899754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.172230 0.000000 3 Cl 1.754063 2.593662 0.000000 4 Cl 1.754063 2.593662 2.921715 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.492344 2 8 0 -0.000000 0.000000 1.664574 3 17 0 0.000000 1.460858 -0.478549 4 17 0 -0.000000 -1.460858 -0.478549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9920683 3.3860239 2.3783718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 191.0512435347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 8.12D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385427/Gau-22136.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.81807932 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0024 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 0.000000000 0.000000000 0.002418690 2 8 -0.000000000 0.000000000 0.003743585 3 17 0.002009703 -0.000000000 -0.003081138 4 17 -0.002009703 -0.000000000 -0.003081138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003743585 RMS 0.001977564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003743585 RMS 0.002734223 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= -1.12D-03 DEPred=-1.10D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 8.4853D-01 2.3429D-01 Trust test= 1.02D+00 RLast= 7.81D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90218 R2 0.08644 0.28742 R3 0.08644 -0.00797 0.28742 A1 0.00955 -0.01211 -0.01211 0.24516 A2 0.00955 -0.01211 -0.01211 -0.00484 0.24516 A3 -0.01911 0.02423 0.02423 0.00968 0.00968 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.23063 D1 -0.00000 0.00238 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.18952 0.25000 0.28741 0.29539 Eigenvalues --- 0.92565 RFO step: Lambda=-1.29123127D-04 EMin= 2.37799098D-03 Quartic linear search produced a step of 0.16619. Iteration 1 RMS(Cart)= 0.01213820 RMS(Int)= 0.00006875 Iteration 2 RMS(Cart)= 0.00009821 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21519 0.00374 -0.00587 0.00693 0.00106 2.21625 R2 3.31470 0.00338 0.00495 0.00880 0.01374 3.32844 R3 3.31470 0.00338 0.00495 0.00880 0.01374 3.32844 A1 2.15737 0.00161 0.00376 0.00474 0.00851 2.16588 A2 2.15737 0.00161 0.00376 0.00474 0.00851 2.16588 A3 1.96844 -0.00321 -0.00753 -0.00949 -0.01701 1.95143 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003744 0.000450 NO RMS Force 0.002734 0.000300 NO Maximum Displacement 0.016356 0.001800 NO RMS Displacement 0.012189 0.001200 NO Predicted change in Energy=-9.153795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.079234 2 8 0 -0.000000 -0.000000 1.252024 3 17 0 1.458568 -0.000000 -0.908129 4 17 0 -1.458568 0.000000 -0.908129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.172790 0.000000 3 Cl 1.761336 2.606469 0.000000 4 Cl 1.761336 2.606469 2.917136 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.503917 2 8 0 -0.000000 0.000000 1.676707 3 17 0 -0.000000 1.458568 -0.483446 4 17 0 -0.000000 -1.458568 -0.483446 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8534574 3.3966633 2.3711346 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.5962436767 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 8.34D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385427/Gau-22136.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.81817461 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0025 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 -0.000000000 0.000000000 0.000563619 2 8 0.000000000 0.000000000 0.000019975 3 17 0.000643310 -0.000000000 -0.000291797 4 17 -0.000643310 -0.000000000 -0.000291797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643310 RMS 0.000331166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696301 RMS 0.000391815 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= -9.53D-05 DEPred=-9.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 8.4853D-01 8.5549D-02 Trust test= 1.04D+00 RLast= 2.85D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83028 R2 0.06728 0.26612 R3 0.06728 -0.02927 0.26612 A1 0.01950 -0.01261 -0.01261 0.24877 A2 0.01950 -0.01261 -0.01261 -0.00123 0.24877 A3 -0.03899 0.02522 0.02522 0.00246 0.00246 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24509 D1 -0.00000 0.00238 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.17972 0.25000 0.28216 0.29539 Eigenvalues --- 0.84788 RFO step: Lambda=-3.40298193D-06 EMin= 2.37799098D-03 Quartic linear search produced a step of 0.07564. Iteration 1 RMS(Cart)= 0.00156909 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21625 0.00002 0.00008 -0.00052 -0.00044 2.21581 R2 3.32844 0.00070 0.00104 0.00198 0.00302 3.33146 R3 3.32844 0.00070 0.00104 0.00198 0.00302 3.33146 A1 2.16588 -0.00013 0.00064 -0.00083 -0.00019 2.16569 A2 2.16588 -0.00013 0.00064 -0.00083 -0.00019 2.16569 A3 1.95143 0.00026 -0.00129 0.00166 0.00038 1.95181 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.002849 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.162769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.079602 2 8 0 -0.000000 -0.000000 1.252160 3 17 0 1.460076 -0.000000 -0.908381 4 17 0 -1.460076 0.000000 -0.908381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.172558 0.000000 3 Cl 1.762932 2.607635 0.000000 4 Cl 1.762932 2.607635 2.920151 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.504395 2 8 0 0.000000 0.000000 1.676953 3 17 0 0.000000 1.460076 -0.483588 4 17 0 -0.000000 -1.460076 -0.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8499717 3.3896522 2.3673990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.4662257436 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 8.36D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385427/Gau-22136.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.81817690 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0025 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 -0.000000000 0.000000000 -0.000059141 2 8 0.000000000 0.000000000 0.000079819 3 17 0.000045818 -0.000000000 -0.000010339 4 17 -0.000045818 -0.000000000 -0.000010339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079819 RMS 0.000034498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079819 RMS 0.000042029 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.29D-06 DEPred=-2.16D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 8.4853D-01 1.2937D-02 Trust test= 1.06D+00 RLast= 4.31D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83827 R2 0.05574 0.25815 R3 0.05574 -0.03724 0.25815 A1 0.02560 -0.00950 -0.00950 0.24770 A2 0.02560 -0.00950 -0.00950 -0.00230 0.24770 A3 -0.05120 0.01901 0.01901 0.00460 0.00460 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24081 D1 -0.00000 0.00238 ITU= 1 1 1 1 0 Eigenvalues --- 0.00238 0.17937 0.25000 0.26236 0.29539 Eigenvalues --- 0.85367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.57751825D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05309 -0.05309 Iteration 1 RMS(Cart)= 0.00015143 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21581 0.00008 -0.00002 0.00011 0.00009 2.21590 R2 3.33146 0.00004 0.00016 -0.00000 0.00016 3.33162 R3 3.33146 0.00004 0.00016 -0.00000 0.00016 3.33162 A1 2.16569 -0.00002 -0.00001 -0.00007 -0.00008 2.16561 A2 2.16569 -0.00002 -0.00001 -0.00007 -0.00008 2.16561 A3 1.95181 0.00004 0.00002 0.00014 0.00016 1.95196 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.476931D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1726 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7629 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7629 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0849 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.8303 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.079602 2 8 0 -0.000000 -0.000000 1.252160 3 17 0 1.460076 -0.000000 -0.908381 4 17 0 -1.460076 0.000000 -0.908381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.172558 0.000000 3 Cl 1.762932 2.607635 0.000000 4 Cl 1.762932 2.607635 2.920151 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.504395 2 8 0 -0.000000 0.000000 1.676953 3 17 0 -0.000000 1.460076 -0.483588 4 17 0 -0.000000 -1.460076 -0.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8499717 3.3896522 2.3673990 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59924-101.59924 -19.19308 -10.39078 -9.51335 Alpha occ. eigenvalues -- -9.51333 -7.27809 -7.27809 -7.26871 -7.26871 Alpha occ. eigenvalues -- -7.26722 -7.26722 -1.14502 -0.91796 -0.86991 Alpha occ. eigenvalues -- -0.61029 -0.53333 -0.51630 -0.49536 -0.38282 Alpha occ. eigenvalues -- -0.36721 -0.36230 -0.35845 -0.33260 Alpha virt. eigenvalues -- -0.07626 -0.06291 0.00509 0.02442 0.04545 Alpha virt. eigenvalues -- 0.05085 0.05397 0.07911 0.08286 0.08734 Alpha virt. eigenvalues -- 0.09869 0.11145 0.12583 0.14194 0.17280 Alpha virt. eigenvalues -- 0.20599 0.25060 0.26415 0.28482 0.29701 Alpha virt. eigenvalues -- 0.34478 0.37187 0.38346 0.38394 0.40594 Alpha virt. eigenvalues -- 0.41863 0.42691 0.42861 0.44374 0.44473 Alpha virt. eigenvalues -- 0.44834 0.47919 0.55210 0.56583 0.62144 Alpha virt. eigenvalues -- 0.64767 0.68899 0.74700 0.75782 0.78313 Alpha virt. eigenvalues -- 0.87192 0.91471 0.92796 1.01534 1.07705 Alpha virt. eigenvalues -- 1.09118 1.15474 1.18197 1.32213 1.35362 Alpha virt. eigenvalues -- 1.55488 1.59742 1.71588 1.90280 2.10466 Alpha virt. eigenvalues -- 2.19474 2.22782 2.27397 2.27891 2.30478 Alpha virt. eigenvalues -- 2.33298 2.33460 2.35074 2.40119 2.42163 Alpha virt. eigenvalues -- 2.43700 2.44619 2.46174 2.53832 2.64171 Alpha virt. eigenvalues -- 2.64856 2.67846 2.81981 3.15491 3.22700 Alpha virt. eigenvalues -- 3.27241 3.27963 3.33447 3.51203 3.73258 Alpha virt. eigenvalues -- 4.98979 5.05761 5.85925 6.71759 6.76369 Alpha virt. eigenvalues -- 6.93661 7.08749 7.14328 9.68014 9.78179 Alpha virt. eigenvalues -- 23.78055 25.77099 25.80321 25.86158 26.02580 Alpha virt. eigenvalues -- 26.68006 27.22188 49.89881 215.67364 215.77309 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.897549 0.411179 0.352190 0.352190 2 O 0.411179 7.947453 -0.075012 -0.075012 3 Cl 0.352190 -0.075012 16.729199 -0.117236 4 Cl 0.352190 -0.075012 -0.117236 16.729199 Mulliken charges: 1 1 C -0.013108 2 O -0.208609 3 Cl 0.110859 4 Cl 0.110859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013108 2 O -0.208609 3 Cl 0.110859 4 Cl 0.110859 Electronic spatial extent (au): = 453.4985 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.2453 Tot= 1.2453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2011 YY= -34.3083 ZZ= -38.7337 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8799 YY= 1.7727 ZZ= -2.6527 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.0952 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3401 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.5935 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9713 YYYY= -335.5606 ZZZZ= -183.3208 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.6258 XXZZ= -34.6134 YYZZ= -82.9830 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.904662257436D+02 E-N=-2.834752724487D+03 KE= 1.031279828944D+03 Symmetry A1 KE= 5.155768889293D+02 Symmetry A2 KE= 4.597360258715D+01 Symmetry B1 KE= 4.940232247364D+01 Symmetry B2 KE= 4.203270149539D+02 B after Tr= 0.000000 -0.000000 0.026380 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.17255811 B2=1.76293243 B3=1.76293243 A1=124.08485738 A2=124.08485738 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1Cl2O1\ESSELMAN\05-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\COCl2 phosgene\\0,1\C,0.,0., 0.0796018831\O,0.,0.,1.2521599896\Cl,1.4600755833,0.,-0.9083809364\Cl, -1.4600755833,0.,-0.9083809364\\Version=ES64L-G16RevC.01\State=1-A1\HF =-1033.8181769\RMSD=2.054e-09\RMSF=3.450e-05\Dipole=0.,0.,-0.4899224\Q uadrupole=1.3179926,0.6542078,-1.9722004,0.,0.,0.\PG=C02V [C2(C1O1),SG V(Cl2)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:58:49 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/385427/Gau-22136.chk" -------------- COCl2 phosgene -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0796018831 O,0,0.,0.,1.2521599896 Cl,0,1.4600755833,0.,-0.9083809364 Cl,0,-1.4600755833,0.,-0.9083809364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1726 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7629 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7629 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0849 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.0849 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.8303 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 -0.000000 0.000000 0.079602 2 8 0 -0.000000 -0.000000 1.252160 3 17 0 1.460076 -0.000000 -0.908381 4 17 0 -1.460076 0.000000 -0.908381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 O 1.172558 0.000000 3 Cl 1.762932 2.607635 0.000000 4 Cl 1.762932 2.607635 2.920151 0.000000 Stoichiometry CCl2O Framework group C2V[C2(CO),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.504395 2 8 0 0.000000 0.000000 1.676953 3 17 0 0.000000 1.460076 -0.483588 4 17 0 -0.000000 -1.460076 -0.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8499717 3.3896522 2.3673990 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 51 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 202 primitive gaussians, 132 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 190.4662257436 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 124 RedAO= T EigKep= 8.36D-04 NBF= 51 14 22 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 51 14 22 37 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385427/Gau-22136.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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=45409465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1033.81817690 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 124 NOA= 24 NOB= 24 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.18160769D+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. 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 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=45357347. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 5.41D+01 4.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 2.06D+01 1.39D+00. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 5.62D-01 2.26D-01. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 3.60D-02 4.88D-02. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.07D-04 4.45D-03. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 1.39D-06 2.96D-04. 9 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 4.44D-09 1.55D-05. 4 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 9.36D-12 5.98D-07. 2 vectors produced by pass 8 Test12= 2.00D-14 8.33D-09 XBig12= 1.98D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 42.09 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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59924-101.59924 -19.19308 -10.39078 -9.51335 Alpha occ. eigenvalues -- -9.51333 -7.27809 -7.27809 -7.26871 -7.26871 Alpha occ. eigenvalues -- -7.26722 -7.26722 -1.14502 -0.91796 -0.86991 Alpha occ. eigenvalues -- -0.61029 -0.53333 -0.51630 -0.49536 -0.38282 Alpha occ. eigenvalues -- -0.36721 -0.36230 -0.35845 -0.33260 Alpha virt. eigenvalues -- -0.07626 -0.06291 0.00509 0.02442 0.04545 Alpha virt. eigenvalues -- 0.05085 0.05397 0.07911 0.08286 0.08734 Alpha virt. eigenvalues -- 0.09869 0.11145 0.12583 0.14194 0.17280 Alpha virt. eigenvalues -- 0.20599 0.25060 0.26415 0.28482 0.29701 Alpha virt. eigenvalues -- 0.34478 0.37187 0.38346 0.38394 0.40594 Alpha virt. eigenvalues -- 0.41863 0.42691 0.42861 0.44374 0.44473 Alpha virt. eigenvalues -- 0.44834 0.47919 0.55210 0.56583 0.62144 Alpha virt. eigenvalues -- 0.64767 0.68899 0.74700 0.75782 0.78313 Alpha virt. eigenvalues -- 0.87192 0.91471 0.92796 1.01534 1.07705 Alpha virt. eigenvalues -- 1.09118 1.15474 1.18197 1.32213 1.35362 Alpha virt. eigenvalues -- 1.55488 1.59742 1.71588 1.90280 2.10466 Alpha virt. eigenvalues -- 2.19474 2.22782 2.27397 2.27891 2.30478 Alpha virt. eigenvalues -- 2.33298 2.33460 2.35074 2.40119 2.42163 Alpha virt. eigenvalues -- 2.43700 2.44619 2.46174 2.53832 2.64171 Alpha virt. eigenvalues -- 2.64856 2.67846 2.81981 3.15491 3.22700 Alpha virt. eigenvalues -- 3.27241 3.27963 3.33447 3.51203 3.73258 Alpha virt. eigenvalues -- 4.98979 5.05761 5.85925 6.71759 6.76369 Alpha virt. eigenvalues -- 6.93661 7.08749 7.14328 9.68014 9.78179 Alpha virt. eigenvalues -- 23.78055 25.77099 25.80321 25.86158 26.02580 Alpha virt. eigenvalues -- 26.68006 27.22188 49.89881 215.67364 215.77309 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.897549 0.411179 0.352190 0.352190 2 O 0.411179 7.947453 -0.075012 -0.075012 3 Cl 0.352190 -0.075012 16.729200 -0.117236 4 Cl 0.352190 -0.075012 -0.117236 16.729200 Mulliken charges: 1 1 C -0.013108 2 O -0.208609 3 Cl 0.110859 4 Cl 0.110859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013108 2 O -0.208609 3 Cl 0.110859 4 Cl 0.110859 APT charges: 1 1 C 1.444982 2 O -0.718675 3 Cl -0.363153 4 Cl -0.363153 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.444982 2 O -0.718675 3 Cl -0.363153 4 Cl -0.363153 Electronic spatial extent (au): = 453.4985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2453 Tot= 1.2453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2011 YY= -34.3083 ZZ= -38.7337 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8799 YY= 1.7727 ZZ= -2.6527 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -5.0952 XYY= 0.0000 XXY= -0.0000 XXZ= 1.3401 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.5936 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9713 YYYY= -335.5606 ZZZZ= -183.3208 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -66.6258 XXZZ= -34.6134 YYZZ= -82.9830 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.904662257436D+02 E-N=-2.834752724329D+03 KE= 1.031279828817D+03 Symmetry A1 KE= 5.155768888553D+02 Symmetry A2 KE= 4.597360259492D+01 Symmetry B1 KE= 4.940232247333D+01 Symmetry B2 KE= 4.203270148933D+02 Exact polarizability: 27.590 0.000 54.890 0.000 -0.000 43.789 Approx polarizability: 42.769 0.000 84.297 0.000 0.000 76.861 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 --- -4.2686 -3.0753 -2.8032 -0.0057 -0.0035 -0.0029 Low frequencies --- 297.5009 434.5190 553.9957 Diagonal vibrational polarizability: 0.3390264 20.5889047 4.5853288 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 A1 B2 A1 Frequencies -- 297.5009 434.5190 553.9957 Red. masses -- 27.7464 20.9730 19.3760 Frc consts -- 1.4469 2.3331 3.5037 IR Inten -- 0.3731 2.6513 17.8643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.41 0.00 0.07 0.00 0.00 0.00 0.61 2 8 -0.00 0.00 -0.42 -0.00 0.86 0.00 -0.00 -0.00 0.61 3 17 -0.00 0.55 0.17 -0.00 -0.21 0.30 -0.00 0.26 -0.24 4 17 -0.00 -0.55 0.17 -0.00 -0.21 -0.30 -0.00 -0.26 -0.24 4 5 6 B1 B2 A1 Frequencies -- 586.8057 816.3258 1871.7638 Red. masses -- 12.7652 12.8400 13.4135 Frc consts -- 2.5898 5.0413 27.6882 IR Inten -- 4.3380 500.4745 378.2554 Atom AN X Y Z X Y Z X Y Z 1 6 0.94 0.00 -0.00 -0.00 0.96 -0.00 -0.00 -0.00 0.80 2 8 -0.32 -0.00 -0.00 0.00 -0.23 -0.00 0.00 0.00 -0.59 3 17 -0.09 -0.00 0.00 0.00 -0.11 0.03 0.00 -0.00 -0.00 4 17 -0.09 0.00 0.00 0.00 -0.11 -0.03 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 97.93262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 229.904166 532.426656 762.330822 X -0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.37674 0.16268 0.11362 Rotational constants (GHZ): 7.84997 3.38965 2.36740 Zero-point vibrational energy 27280.3 (Joules/Mol) 6.52015 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 428.04 625.18 797.08 844.28 1174.51 (Kelvin) 2693.05 Zero-point correction= 0.010391 (Hartree/Particle) Thermal correction to Energy= 0.014353 Thermal correction to Enthalpy= 0.015297 Thermal correction to Gibbs Free Energy= -0.016915 Sum of electronic and zero-point Energies= -1033.807786 Sum of electronic and thermal Energies= -1033.803824 Sum of electronic and thermal Enthalpies= -1033.802880 Sum of electronic and thermal Free Energies= -1033.835092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.007 11.869 67.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.656 Rotational 0.889 2.981 24.660 Vibrational 7.229 5.908 3.481 Vibration 1 0.691 1.678 1.431 Vibration 2 0.795 1.395 0.844 Vibration 3 0.909 1.131 0.536 Vibration 4 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.602966D+08 7.780293 17.914786 Total V=0 0.362740D+13 12.559596 28.919538 Vib (Bot) 0.289506D-04 -4.538343 -10.449920 Vib (Bot) 1 0.640143D+00 -0.193723 -0.446064 Vib (Bot) 2 0.399574D+00 -0.398403 -0.917356 Vib (Bot) 3 0.282186D+00 -0.549465 -1.265189 Vib (Bot) 4 0.257908D+00 -0.588535 -1.355152 Vib (V=0) 0.174165D+01 0.240960 0.554831 Vib (V=0) 1 0.131227D+01 0.118023 0.271759 Vib (V=0) 2 0.114005D+01 0.056923 0.131069 Vib (V=0) 3 0.107413D+01 0.031058 0.071514 Vib (V=0) 4 0.106260D+01 0.026369 0.060717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380930D+08 7.580845 17.455541 Rotational 0.546752D+05 4.737791 10.909166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000059141 2 8 -0.000000000 -0.000000000 0.000079819 3 17 0.000045823 -0.000000000 -0.000010339 4 17 -0.000045823 -0.000000000 -0.000010339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079819 RMS 0.000034499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079819 RMS 0.000042031 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 0.95805 R2 0.06295 0.18819 R3 0.06295 0.03257 0.18819 A1 0.01824 0.01995 -0.04000 0.14973 A2 0.01824 -0.04000 0.01995 -0.07177 0.14973 A3 -0.03649 0.02005 0.02005 -0.07796 -0.07796 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.15593 D1 0.00000 0.09126 ITU= 0 Eigenvalues --- 0.09126 0.12016 0.17978 0.25697 0.26207 Eigenvalues --- 0.97086 Angle between quadratic step and forces= 32.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014728 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21581 0.00008 0.00000 0.00007 0.00007 2.21588 R2 3.33146 0.00004 0.00000 0.00016 0.00016 3.33162 R3 3.33146 0.00004 0.00000 0.00016 0.00016 3.33162 A1 2.16569 -0.00002 0.00000 -0.00007 -0.00007 2.16562 A2 2.16569 -0.00002 0.00000 -0.00007 -0.00007 2.16562 A3 1.95181 0.00004 0.00000 0.00015 0.00015 1.95195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.391883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1726 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7629 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7629 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0849 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0849 -DE/DX = 0.0 ! ! A3 A(3,1,4) 111.8303 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.489923D+00 0.124526D+01 0.415374D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.489923D+00 -0.124526D+01 -0.415374D+01 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 0.420897D+02 0.623706D+01 0.693966D+01 aniso 0.237796D+02 0.352377D+01 0.392072D+01 xx 0.548905D+02 0.813393D+01 0.905021D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.275903D+02 0.408846D+01 0.454902D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.437885D+02 0.648879D+01 0.721975D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.15042576 8 0.00000000 -0.00000000 -2.36623944 17 2.75914297 0.00000000 1.71659119 17 -2.75914297 -0.00000000 1.71659119 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.489923D+00 0.124526D+01 0.415374D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.489923D+00 0.124526D+01 0.415374D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.420897D+02 0.623706D+01 0.693966D+01 aniso 0.237796D+02 0.352377D+01 0.392072D+01 xx 0.548905D+02 0.813393D+01 0.905021D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.275903D+02 0.408846D+01 0.454902D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.437885D+02 0.648879D+01 0.721975D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1Cl2O1\ESSELMAN\05-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\COCl2 phosgene\\0,1\C,0.,0.,0.0796018831\O,0.,0.,1.25215 99896\Cl,1.4600755833,0.,-0.9083809364\Cl,-1.4600755833,0.,-0.90838093 64\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1033.8181769\RMSD=1.373e-0 9\RMSF=3.450e-05\ZeroPoint=0.0103905\Thermal=0.014353\ETot=-1033.80382 39\HTot=-1033.8028798\GTot=-1033.8350918\Dipole=0.,0.,-0.4899228\Dipol eDeriv=2.3035569,0.,0.,0.,0.1854511,0.,0.,0.,1.8459372,-0.6104407,0.,0 .,0.,-0.2048179,0.,0.,0.,-1.3407657,-0.8465581,0.,0.3426315,0.,0.00968 34,0.,0.4164892,0.,-0.2525857,-0.8465581,0.,-0.3426315,0.,0.0096834,0. ,-0.4164892,0.,-0.2525857\Polar=54.8904637,0.,27.5902728,0.,0.,43.7885 056\Quadrupole=1.3179916,0.6542079,-1.9721996,0.,0.,0.\PG=C02V [C2(C1O 1),SGV(Cl2)]\NImag=0\\0.26044130,0.,0.12951928,0.,0.,0.95436726,-0.078 99055,0.,0.,0.09019657,0.,-0.05920562,0.,0.,0.02705446,0.,0.,-0.860285 38,0.,0.,0.95805458,-0.09072537,0.,0.02348492,-0.00560301,0.,0.0429276 1,0.14218696,0.,-0.03515683,0.,0.,0.01607558,0.,0.,0.00953542,0.029637 58,0.,-0.04704094,0.04001686,0.,-0.04888460,-0.06803348,0.,0.08758251, -0.09072537,0.,-0.02348492,-0.00560301,0.,-0.04292761,-0.04585858,0.,- 0.00162095,0.14218696,0.,-0.03515683,0.,0.,0.01607558,0.,0.,0.00954582 ,0.,0.,0.00953542,-0.02963758,0.,-0.04704094,-0.04001686,0.,-0.0488846 0,0.00162095,0.,0.00834303,0.06803348,0.,0.08758251\\0.,0.,0.00005914, 0.,0.,-0.00007982,-0.00004582,0.,0.00001034,0.00004582,0.,0.00001034\\ \@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:58:55 2026.