Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390487/Gau-1705749.inp" -scrdir="/scratch/webmo-1704971/390487/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1705750. 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 30-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; ---- PCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 2.05 B2 2.05 B3 2.05 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.05 estimate D2E/DX2 ! ! R2 R(1,3) 2.05 estimate D2E/DX2 ! ! R3 R(1,4) 2.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 15 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.050000 3 17 0 1.932759 0.000000 -0.683333 4 17 0 -0.966379 -1.673818 -0.683333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.050000 0.000000 3 Cl 2.050000 3.347636 0.000000 4 Cl 2.050000 3.347636 3.347636 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.528030 2 17 0 -0.000000 1.932759 -0.155303 3 17 0 -1.673818 -0.966379 -0.155303 4 17 0 1.673818 -0.966379 -0.155303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4401674 2.4401674 1.2896129 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 334.5243821577 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 1.02D-03 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 ExpMin= 3.48D-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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.11834166 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58489-101.58489-101.58489 -77.18394 -9.49922 Alpha occ. eigenvalues -- -9.49920 -9.49920 -7.26245 -7.26245 -7.26245 Alpha occ. eigenvalues -- -7.25476 -7.25476 -7.25476 -7.25443 -7.25443 Alpha occ. eigenvalues -- -7.25443 -6.66992 -4.83136 -4.83136 -4.82570 Alpha occ. eigenvalues -- -0.91073 -0.85772 -0.85772 -0.62168 -0.47169 Alpha occ. eigenvalues -- -0.47169 -0.41657 -0.37728 -0.37728 -0.35653 Alpha occ. eigenvalues -- -0.35653 -0.34331 -0.27067 Alpha virt. eigenvalues -- -0.09486 -0.04325 -0.04325 -0.00225 0.03505 Alpha virt. eigenvalues -- 0.03505 0.03574 0.06711 0.06711 0.07823 Alpha virt. eigenvalues -- 0.08272 0.08272 0.10253 0.11249 0.11808 Alpha virt. eigenvalues -- 0.11808 0.14402 0.14402 0.15849 0.21046 Alpha virt. eigenvalues -- 0.21046 0.22771 0.22771 0.27034 0.27775 Alpha virt. eigenvalues -- 0.34650 0.34650 0.37592 0.41299 0.41810 Alpha virt. eigenvalues -- 0.41810 0.43199 0.43199 0.43363 0.44610 Alpha virt. eigenvalues -- 0.45076 0.45076 0.45883 0.45883 0.46580 Alpha virt. eigenvalues -- 0.56023 0.56108 0.56108 0.59420 0.59420 Alpha virt. eigenvalues -- 0.61856 0.65826 0.68272 0.68272 0.72551 Alpha virt. eigenvalues -- 0.78709 0.78709 1.08805 1.08805 1.15855 Alpha virt. eigenvalues -- 1.54241 1.70544 1.70544 1.89164 1.92696 Alpha virt. eigenvalues -- 1.92696 2.03803 2.03803 2.19482 2.21312 Alpha virt. eigenvalues -- 2.21312 2.23217 2.23217 2.24344 2.28530 Alpha virt. eigenvalues -- 2.28670 2.28670 2.31278 2.32253 2.32253 Alpha virt. eigenvalues -- 2.35330 2.39361 2.39361 2.41412 2.44926 Alpha virt. eigenvalues -- 2.44926 2.47601 2.55483 2.55483 2.64476 Alpha virt. eigenvalues -- 2.71672 2.71672 6.76058 9.66092 9.66092 Alpha virt. eigenvalues -- 9.75260 13.76859 13.95753 13.95753 25.82181 Alpha virt. eigenvalues -- 25.82181 25.82613 25.83176 25.87180 25.87180 Alpha virt. eigenvalues -- 26.31805 26.48813 26.48813 162.88078 215.64811 Alpha virt. eigenvalues -- 215.64811 215.75827 Condensed to atoms (all electrons): 1 2 3 4 1 P 15.048182 -0.007225 -0.007225 -0.007225 2 Cl -0.007225 16.992666 0.002862 0.002862 3 Cl -0.007225 0.002862 16.992666 0.002862 4 Cl -0.007225 0.002862 0.002862 16.992666 Mulliken charges: 1 1 P -0.026505 2 Cl 0.008835 3 Cl 0.008835 4 Cl 0.008835 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.026505 2 Cl 0.008835 3 Cl 0.008835 4 Cl 0.008835 Electronic spatial extent (au): = 813.2641 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1177 Tot= 0.1177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4519 YY= -50.4519 ZZ= -51.8933 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4805 YY= 0.4805 ZZ= -0.9609 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0179 ZZZ= -3.7649 XYY= 0.0000 XXY= -3.0179 XXZ= -1.1430 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1430 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.1393 YYYY= -465.1393 ZZZZ= -96.7452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6934 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -155.0464 XXZZ= -96.8137 YYZZ= -96.8137 XXYZ= 2.6934 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.345243821577D+02 E-N=-4.762680462743D+03 KE= 1.718428911019D+03 Symmetry A' KE= 1.182207723278D+03 Symmetry A" KE= 5.362211877419D+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 15 -0.027898815 0.048322165 -0.019727441 2 17 0.008016022 -0.013884157 0.013836858 3 17 0.015717522 -0.013884157 0.002945292 4 17 0.004165271 -0.020553851 0.002945292 ------------------------------------------------------------------- Cartesian Forces: Max 0.048322165 RMS 0.020099756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046809485 RMS 0.026793135 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 0.29440 R2 0.00000 0.29440 R3 0.00000 0.00000 0.29440 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 0.00768 ITU= 0 Eigenvalues --- 0.08224 0.25000 0.25000 0.29440 0.29440 Eigenvalues --- 0.29440 RFO step: Lambda=-3.36048364D-02 EMin= 8.22426636D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.16693211 RMS(Int)= 0.07261159 Iteration 2 RMS(Cart)= 0.09989416 RMS(Int)= 0.02595917 Iteration 3 RMS(Cart)= 0.00656590 RMS(Int)= 0.02547530 Iteration 4 RMS(Cart)= 0.00037969 RMS(Int)= 0.02547467 Iteration 5 RMS(Cart)= 0.00002095 RMS(Int)= 0.02547467 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.02547467 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.02547467 ClnCor: largest displacement from symmetrization is 1.05D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87394 0.01384 0.00000 0.04095 0.04072 3.91466 R2 3.87394 0.01384 0.00000 0.04095 0.04072 3.91466 R3 3.87394 0.01384 0.00000 0.04095 0.04072 3.91466 A1 1.91063 -0.00478 0.00000 -0.14264 -0.18865 1.72198 A2 1.91063 -0.03344 0.00000 -0.17760 -0.18865 1.72198 A3 1.91063 -0.03344 0.00000 -0.17760 -0.18865 1.72198 D1 -2.09440 0.04681 0.00000 0.39221 0.34534 -1.74906 Item Value Threshold Converged? Maximum Force 0.046809 0.000450 NO RMS Force 0.026793 0.000300 NO Maximum Displacement 0.364381 0.001800 NO RMS Displacement 0.244511 0.001200 NO Predicted change in Energy=-1.683827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.111326 0.192822 -0.078719 2 17 0 0.057587 -0.099744 1.965097 3 17 0 1.871907 -0.099744 -0.600739 4 17 0 -0.849573 -1.670991 -0.600739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.071548 0.000000 3 Cl 2.071548 3.142494 0.000000 4 Cl 2.071548 3.142494 3.142494 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.772556 2 17 0 -0.000000 1.814320 -0.227222 3 17 0 -1.571247 -0.907160 -0.227222 4 17 0 1.571247 -0.907160 -0.227222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5710378 2.5710378 1.4634801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 341.4169162469 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.59D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390487/Gau-1705750.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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 3.48D-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=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13147438 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0022 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 15 0.000695623 -0.001204855 0.000491880 2 17 -0.001670909 0.002894100 0.007976450 3 17 0.006963300 0.002894100 -0.004234165 4 17 -0.005988014 -0.004583344 -0.004234165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007976450 RMS 0.004345036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012354706 RMS 0.009038330 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= -1.31D-02 DEPred=-1.68D-02 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-01 DXNew= 5.0454D-01 1.4419D+00 Trust test= 7.80D-01 RLast= 4.81D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29054 R2 -0.00386 0.29054 R3 -0.00386 -0.00386 0.29054 A1 0.01789 0.01789 0.01789 0.17572 A2 0.01184 0.01184 0.01184 -0.06558 0.22702 A3 0.01184 0.01184 0.01184 -0.06558 -0.02298 D1 0.00822 0.00822 0.00822 -0.00906 -0.06116 A3 D1 A3 0.22702 D1 -0.06116 0.08751 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13714 0.23691 0.25000 0.29392 0.29440 Eigenvalues --- 0.29440 RFO step: Lambda=-8.36031033D-04 EMin= 1.37138944D-01 Quartic linear search produced a step of -0.16951. Iteration 1 RMS(Cart)= 0.05992402 RMS(Int)= 0.00313160 Iteration 2 RMS(Cart)= 0.00152519 RMS(Int)= 0.00284670 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00284670 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00284670 ClnCor: largest displacement from symmetrization is 1.13D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91466 0.00732 -0.00690 0.02989 0.02027 3.93493 R2 3.91466 0.00732 -0.00690 0.02989 0.02027 3.93493 R3 3.91466 0.00732 -0.00690 0.02989 0.02027 3.93493 A1 1.72198 0.00457 0.03198 -0.00414 0.03866 1.76064 A2 1.72198 0.01235 0.03198 0.00942 0.03866 1.76064 A3 1.72198 0.01235 0.03198 0.00942 0.03866 1.76064 D1 -1.74906 -0.00920 -0.05854 0.00082 -0.05649 -1.80555 Item Value Threshold Converged? Maximum Force 0.012355 0.000450 NO RMS Force 0.009038 0.000300 NO Maximum Displacement 0.062308 0.001800 NO RMS Displacement 0.058071 0.001200 NO Predicted change in Energy=-1.186741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.093021 0.161116 -0.065775 2 17 0 0.045202 -0.078292 1.998069 3 17 0 1.898865 -0.078292 -0.623406 4 17 0 -0.881630 -1.683611 -0.623406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.082277 0.000000 3 Cl 2.082277 3.210639 0.000000 4 Cl 2.082277 3.210639 3.210639 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 -0.000000 0.732996 2 17 0 -0.000000 1.853663 -0.215587 3 17 0 -1.605319 -0.926832 -0.215587 4 17 0 1.605319 -0.926832 -0.215587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5049709 2.5049709 1.4020157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 337.3113128871 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.81D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390487/Gau-1705750.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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) ExpMin= 3.48D-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=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13256212 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0022 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 15 -0.001588005 0.002750505 -0.001122889 2 17 0.000183532 -0.000317887 0.002330452 3 17 0.002258349 -0.000317887 -0.000603781 4 17 -0.000853876 -0.002114731 -0.000603781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750505 RMS 0.001528756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358555 RMS 0.001546712 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= -1.09D-03 DEPred=-1.19D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 8.4853D-01 2.8316D-01 Trust test= 9.17D-01 RLast= 9.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27316 R2 -0.02125 0.27316 R3 -0.02125 -0.02125 0.27316 A1 0.01804 0.01804 0.01804 0.18073 A2 0.01017 0.01017 0.01017 -0.05391 0.25485 A3 0.01017 0.01017 0.01017 -0.05391 0.00485 D1 0.02114 0.02114 0.02114 -0.01246 -0.06945 A3 D1 A3 0.25485 D1 -0.06945 0.08421 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14210 0.22889 0.25000 0.29440 0.29440 Eigenvalues --- 0.31009 RFO step: Lambda=-6.48949758D-05 EMin= 1.42099343D-01 Quartic linear search produced a step of 0.06765. Iteration 1 RMS(Cart)= 0.00601785 RMS(Int)= 0.00004860 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00004858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004858 ClnCor: largest displacement from symmetrization is 1.48D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93493 0.00236 0.00137 0.00897 0.01070 3.94564 R2 3.93493 0.00236 0.00137 0.00897 0.01070 3.94564 R3 3.93493 0.00236 0.00137 0.00897 0.01070 3.94564 A1 1.76064 -0.00005 0.00262 -0.00211 -0.00031 1.76033 A2 1.76064 -0.00014 0.00262 -0.00343 -0.00031 1.76033 A3 1.76064 -0.00014 0.00262 -0.00343 -0.00031 1.76033 D1 -1.80555 0.00012 -0.00382 0.00388 0.00048 -1.80507 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.009001 0.001800 NO RMS Displacement 0.006233 0.001200 NO Predicted change in Energy=-3.626126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094125 0.163029 -0.066556 2 17 0 0.044735 -0.077484 2.002833 3 17 0 1.903200 -0.077484 -0.625434 4 17 0 -0.884497 -1.686962 -0.625434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.087941 0.000000 3 Cl 2.087941 3.218956 0.000000 4 Cl 2.087941 3.218956 3.218956 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.735353 2 17 0 0.000000 1.858465 -0.216280 3 17 0 -1.609478 -0.929232 -0.216280 4 17 0 1.609478 -0.929232 -0.216280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4917115 2.4917115 1.3947803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 336.4146799123 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.81D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390487/Gau-1705750.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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13260799 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0022 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 15 -0.000440536 0.000763032 -0.000311506 2 17 0.000081430 -0.000141041 0.000473882 3 17 0.000473923 -0.000141041 -0.000081188 4 17 -0.000114817 -0.000480950 -0.000081188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763032 RMS 0.000368170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491333 RMS 0.000361435 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= -4.59D-05 DEPred=-3.63D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5663D-02 Trust test= 1.26D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25465 R2 -0.03975 0.25465 R3 -0.03975 -0.03975 0.25465 A1 0.00194 0.00194 0.00194 0.17436 A2 0.00651 0.00651 0.00651 -0.06139 0.24532 A3 0.00651 0.00651 0.00651 -0.06139 -0.00468 D1 -0.00601 -0.00601 -0.00601 -0.01517 -0.07476 A3 D1 A3 0.24532 D1 -0.07476 0.09169 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14324 0.17555 0.25000 0.29440 0.29440 Eigenvalues --- 0.29786 RFO step: Lambda=-9.90380883D-07 EMin= 1.43241820D-01 Quartic linear search produced a step of 0.27280. Iteration 1 RMS(Cart)= 0.00159595 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 1.13D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94564 0.00049 0.00292 0.00007 0.00302 3.94866 R2 3.94564 0.00049 0.00292 0.00007 0.00302 3.94866 R3 3.94564 0.00049 0.00292 0.00007 0.00302 3.94866 A1 1.76033 -0.00009 -0.00009 -0.00088 -0.00102 1.75931 A2 1.76033 -0.00026 -0.00009 -0.00097 -0.00102 1.75931 A3 1.76033 -0.00026 -0.00009 -0.00097 -0.00102 1.75931 D1 -1.80507 0.00022 0.00013 0.00139 0.00156 -1.80351 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.002616 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-2.649228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094924 0.164413 -0.067121 2 17 0 0.044893 -0.077756 2.003621 3 17 0 1.903997 -0.077756 -0.625549 4 17 0 -0.884659 -1.687788 -0.625549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.089538 0.000000 3 Cl 2.089538 3.220062 0.000000 4 Cl 2.089538 3.220062 3.220062 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.737096 2 17 0 0.000000 1.859104 -0.216793 3 17 0 -1.610031 -0.929552 -0.216793 4 17 0 1.610031 -0.929552 -0.216793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4889218 2.4889218 1.3938217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 336.2175043811 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.80D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390487/Gau-1705750.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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13261071 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0022 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 15 -0.000008926 0.000015459 -0.000006311 2 17 0.000004635 -0.000008028 -0.000007284 3 17 -0.000005323 -0.000008028 0.000006798 4 17 0.000009614 0.000000596 0.000006798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015459 RMS 0.000008039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026949 RMS 0.000017484 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= -2.72D-06 DEPred=-2.65D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-03 DXNew= 8.4853D-01 1.7198D-02 Trust test= 1.03D+00 RLast= 5.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25461 R2 -0.03979 0.25461 R3 -0.03979 -0.03979 0.25461 A1 0.00195 0.00195 0.00195 0.17746 A2 0.00756 0.00756 0.00756 -0.05552 0.24922 A3 0.00756 0.00756 0.00756 -0.05552 -0.00078 D1 -0.00869 -0.00869 -0.00869 -0.01753 -0.06775 A3 D1 A3 0.24922 D1 -0.06775 0.07530 ITU= 1 1 1 1 0 Eigenvalues --- 0.13689 0.17640 0.25000 0.29440 0.29440 Eigenvalues --- 0.29946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00901 -0.00901 Iteration 1 RMS(Cart)= 0.00012194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.43D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94866 -0.00001 0.00003 -0.00005 -0.00002 3.94864 R2 3.94866 -0.00001 0.00003 -0.00005 -0.00002 3.94864 R3 3.94866 -0.00001 0.00003 -0.00005 -0.00002 3.94864 A1 1.75931 -0.00001 -0.00001 -0.00007 -0.00009 1.75923 A2 1.75931 -0.00003 -0.00001 -0.00008 -0.00009 1.75923 A3 1.75931 -0.00003 -0.00001 -0.00008 -0.00009 1.75923 D1 -1.80351 0.00002 0.00001 0.00012 0.00013 -1.80338 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-4.388521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.8012 -DE/DX = 0.0 ! ! A2 A(2,1,4) 100.8012 -DE/DX = 0.0 ! ! A3 A(3,1,4) 100.8012 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -103.3337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094924 0.164413 -0.067121 2 17 0 0.044893 -0.077756 2.003621 3 17 0 1.903997 -0.077756 -0.625549 4 17 0 -0.884659 -1.687788 -0.625549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.089538 0.000000 3 Cl 2.089538 3.220062 0.000000 4 Cl 2.089538 3.220062 3.220062 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.737096 2 17 0 0.000000 1.859104 -0.216793 3 17 0 -1.610031 -0.929552 -0.216793 4 17 0 1.610031 -0.929552 -0.216793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4889218 2.4889218 1.3938217 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58005-101.58005-101.58005 -77.19886 -9.49400 Alpha occ. eigenvalues -- -9.49399 -9.49399 -7.25740 -7.25740 -7.25740 Alpha occ. eigenvalues -- -7.24948 -7.24948 -7.24948 -7.24922 -7.24922 Alpha occ. eigenvalues -- -7.24922 -6.68280 -4.84434 -4.84434 -4.83941 Alpha occ. eigenvalues -- -0.90472 -0.84734 -0.84734 -0.62397 -0.46267 Alpha occ. eigenvalues -- -0.46267 -0.41902 -0.37303 -0.37303 -0.34377 Alpha occ. eigenvalues -- -0.34377 -0.33377 -0.30305 Alpha virt. eigenvalues -- -0.07658 -0.06945 -0.06945 0.00133 0.03353 Alpha virt. eigenvalues -- 0.03546 0.03546 0.06227 0.06227 0.08203 Alpha virt. eigenvalues -- 0.08203 0.08492 0.11135 0.11546 0.12411 Alpha virt. eigenvalues -- 0.12411 0.14723 0.14723 0.16951 0.20277 Alpha virt. eigenvalues -- 0.20277 0.22582 0.22582 0.22900 0.26310 Alpha virt. eigenvalues -- 0.34508 0.34508 0.39743 0.42006 0.42192 Alpha virt. eigenvalues -- 0.42192 0.44032 0.44032 0.44071 0.44551 Alpha virt. eigenvalues -- 0.44745 0.44745 0.45011 0.46907 0.46907 Alpha virt. eigenvalues -- 0.53881 0.53881 0.58710 0.61633 0.61633 Alpha virt. eigenvalues -- 0.61677 0.67335 0.67335 0.70254 0.73253 Alpha virt. eigenvalues -- 0.73807 0.73807 1.08759 1.08759 1.14534 Alpha virt. eigenvalues -- 1.58455 1.66684 1.66684 1.88441 1.89957 Alpha virt. eigenvalues -- 1.89957 2.03745 2.03745 2.20388 2.20632 Alpha virt. eigenvalues -- 2.20632 2.23146 2.23497 2.23497 2.29393 Alpha virt. eigenvalues -- 2.29393 2.30688 2.31962 2.33504 2.33504 Alpha virt. eigenvalues -- 2.34384 2.37652 2.37652 2.43578 2.43578 Alpha virt. eigenvalues -- 2.44923 2.52131 2.57065 2.57065 2.67767 Alpha virt. eigenvalues -- 2.70895 2.70895 6.75838 9.66470 9.66470 Alpha virt. eigenvalues -- 9.74732 13.79589 13.92655 13.92655 25.81906 Alpha virt. eigenvalues -- 25.82159 25.82592 25.82592 25.85210 25.85210 Alpha virt. eigenvalues -- 26.43364 26.45707 26.45707 162.88149 215.65007 Alpha virt. eigenvalues -- 215.65007 215.75476 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.908067 0.032990 0.032990 0.032990 2 Cl 0.032990 17.001713 -0.018524 -0.018524 3 Cl 0.032990 -0.018524 17.001713 -0.018524 4 Cl 0.032990 -0.018524 -0.018524 17.001713 Mulliken charges: 1 1 P -0.007036 2 Cl 0.002345 3 Cl 0.002345 4 Cl 0.002345 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.007036 2 Cl 0.002345 3 Cl 0.002345 4 Cl 0.002345 Electronic spatial extent (au): = 780.9253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.7634 Tot= 0.7634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2944 YY= -51.2944 ZZ= -50.4657 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2762 YY= -0.2762 ZZ= 0.5525 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8845 ZZZ= -3.5667 XYY= 0.0000 XXY= -1.8845 XXZ= -3.0405 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0405 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.8994 YYYY= -443.8994 ZZZZ= -118.1458 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -5.4239 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -147.9665 XXZZ= -93.2614 YYZZ= -93.2614 XXYZ= 5.4239 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.362175043811D+02 E-N=-4.766085811642D+03 KE= 1.718283379436D+03 Symmetry A' KE= 1.181993710024D+03 Symmetry A" KE= 5.362896694120D+02 B after Tr= -0.006860 0.011883 -0.004851 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=2.0895384 B2=2.0895384 B3=2.0895384 A1=100.80122424 A2=100.80122424 D1=103.33365056 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\Cl3P1\ESSELMAN\30-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\PCl3\\0,1\P,-0.094923961,0.164 4131233,-0.0671213765\Cl,0.0448927352,-0.0777564983,2.0036214599\Cl,1. 9039966733,-0.0777564983,-0.6255485433\Cl,-0.8846592338,-1.687787737,- 0.6255485433\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1722.1326107\RMS D=7.393e-09\RMSF=8.039e-06\Dipole=-0.1415925,0.2452453,-0.100121\Quadr upole=-0.0684566,0.2053699,-0.1369133,-0.2371407,0.0968123,-0.1676838\ PG=C03V [C3(P1),3SGV(Cl1)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 2 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:32:41 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-1704971/390487/Gau-1705750.chk" ---- PCl3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.094923961,0.1644131233,-0.0671213765 Cl,0,0.0448927352,-0.0777564983,2.0036214599 Cl,0,1.9039966733,-0.0777564983,-0.6255485433 Cl,0,-0.8846592338,-1.687787737,-0.6255485433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0895 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0895 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 100.8012 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 100.8012 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 100.8012 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -103.3337 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 15 0 -0.094924 0.164413 -0.067121 2 17 0 0.044893 -0.077756 2.003621 3 17 0 1.903997 -0.077756 -0.625549 4 17 0 -0.884659 -1.687788 -0.625549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Cl 2.089538 0.000000 3 Cl 2.089538 3.220062 0.000000 4 Cl 2.089538 3.220062 3.220062 0.000000 Stoichiometry Cl3P Framework group C3V[C3(P),3SGV(Cl)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 -0.000000 0.737096 2 17 0 0.000000 1.859104 -0.216793 3 17 0 -1.610031 -0.929552 -0.216793 4 17 0 1.610031 -0.929552 -0.216793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4889218 2.4889218 1.3938217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 85 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 140 basis functions, 233 primitive gaussians, 148 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 336.2175043811 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. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 5.80D-04 NBF= 85 55 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 85 55 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390487/Gau-1705750.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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=73162784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1722.13261071 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 140 NOA= 33 NOB= 33 NVA= 107 NVB= 107 **** Warning!!: The largest alpha MO coefficient is 0.25038564D+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=73164950. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.92D-14 1.11D-08 XBig12= 8.52D+01 4.97D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.92D-14 1.11D-08 XBig12= 1.88D+01 1.65D+00. 9 vectors produced by pass 2 Test12= 3.92D-14 1.11D-08 XBig12= 1.57D+00 3.83D-01. 9 vectors produced by pass 3 Test12= 3.92D-14 1.11D-08 XBig12= 5.52D-02 4.78D-02. 9 vectors produced by pass 4 Test12= 3.92D-14 1.11D-08 XBig12= 2.87D-03 1.29D-02. 9 vectors produced by pass 5 Test12= 3.92D-14 1.11D-08 XBig12= 2.43D-05 1.33D-03. 8 vectors produced by pass 6 Test12= 3.92D-14 1.11D-08 XBig12= 9.43D-08 8.98D-05. 6 vectors produced by pass 7 Test12= 3.92D-14 1.11D-08 XBig12= 5.71D-10 7.32D-06. 3 vectors produced by pass 8 Test12= 3.92D-14 1.11D-08 XBig12= 1.35D-12 3.21D-07. 1 vectors produced by pass 9 Test12= 3.92D-14 1.11D-08 XBig12= 2.05D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 72 with 9 vectors. Isotropic polarizability for W= 0.000000 65.77 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 (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58005-101.58005-101.58005 -77.19886 -9.49400 Alpha occ. eigenvalues -- -9.49399 -9.49399 -7.25740 -7.25740 -7.25740 Alpha occ. eigenvalues -- -7.24948 -7.24948 -7.24948 -7.24922 -7.24922 Alpha occ. eigenvalues -- -7.24922 -6.68280 -4.84434 -4.84434 -4.83941 Alpha occ. eigenvalues -- -0.90472 -0.84734 -0.84734 -0.62397 -0.46267 Alpha occ. eigenvalues -- -0.46267 -0.41902 -0.37303 -0.37303 -0.34377 Alpha occ. eigenvalues -- -0.34377 -0.33377 -0.30305 Alpha virt. eigenvalues -- -0.07658 -0.06945 -0.06945 0.00133 0.03353 Alpha virt. eigenvalues -- 0.03546 0.03546 0.06227 0.06227 0.08203 Alpha virt. eigenvalues -- 0.08203 0.08492 0.11135 0.11546 0.12411 Alpha virt. eigenvalues -- 0.12411 0.14723 0.14723 0.16951 0.20277 Alpha virt. eigenvalues -- 0.20277 0.22582 0.22582 0.22900 0.26310 Alpha virt. eigenvalues -- 0.34508 0.34508 0.39743 0.42006 0.42192 Alpha virt. eigenvalues -- 0.42192 0.44032 0.44032 0.44071 0.44551 Alpha virt. eigenvalues -- 0.44745 0.44745 0.45011 0.46907 0.46907 Alpha virt. eigenvalues -- 0.53881 0.53881 0.58710 0.61633 0.61633 Alpha virt. eigenvalues -- 0.61677 0.67335 0.67335 0.70254 0.73253 Alpha virt. eigenvalues -- 0.73807 0.73807 1.08759 1.08759 1.14534 Alpha virt. eigenvalues -- 1.58455 1.66684 1.66684 1.88441 1.89957 Alpha virt. eigenvalues -- 1.89957 2.03745 2.03745 2.20388 2.20632 Alpha virt. eigenvalues -- 2.20632 2.23146 2.23497 2.23497 2.29393 Alpha virt. eigenvalues -- 2.29393 2.30688 2.31962 2.33504 2.33504 Alpha virt. eigenvalues -- 2.34384 2.37652 2.37652 2.43578 2.43578 Alpha virt. eigenvalues -- 2.44923 2.52131 2.57065 2.57065 2.67767 Alpha virt. eigenvalues -- 2.70895 2.70895 6.75838 9.66470 9.66470 Alpha virt. eigenvalues -- 9.74732 13.79589 13.92655 13.92655 25.81906 Alpha virt. eigenvalues -- 25.82159 25.82592 25.82592 25.85210 25.85210 Alpha virt. eigenvalues -- 26.43364 26.45707 26.45707 162.88149 215.65007 Alpha virt. eigenvalues -- 215.65007 215.75476 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.908067 0.032990 0.032990 0.032990 2 Cl 0.032990 17.001713 -0.018524 -0.018524 3 Cl 0.032990 -0.018524 17.001713 -0.018524 4 Cl 0.032990 -0.018524 -0.018524 17.001713 Mulliken charges: 1 1 P -0.007036 2 Cl 0.002345 3 Cl 0.002345 4 Cl 0.002345 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.007036 2 Cl 0.002345 3 Cl 0.002345 4 Cl 0.002345 APT charges: 1 1 P 1.471817 2 Cl -0.490581 3 Cl -0.490600 4 Cl -0.490600 Sum of APT charges = 0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.471817 2 Cl -0.490581 3 Cl -0.490600 4 Cl -0.490600 Electronic spatial extent (au): = 780.9253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.7634 Tot= 0.7634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2944 YY= -51.2944 ZZ= -50.4657 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2762 YY= -0.2762 ZZ= 0.5525 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.8845 ZZZ= -3.5667 XYY= 0.0000 XXY= -1.8845 XXZ= -3.0405 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.0405 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.8995 YYYY= -443.8995 ZZZZ= -118.1458 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -5.4239 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -147.9665 XXZZ= -93.2614 YYZZ= -93.2614 XXYZ= 5.4239 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.362175043811D+02 E-N=-4.766085813297D+03 KE= 1.718283380952D+03 Symmetry A' KE= 1.181993711021D+03 Symmetry A" KE= 5.362896699304D+02 Exact polarizability: 73.394 0.000 73.392 -0.000 0.000 50.531 Approx polarizability: 122.731 -0.000 122.731 0.000 -0.000 87.181 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 --- -4.5575 -4.5436 -0.2190 -0.0053 0.0226 0.5582 Low frequencies --- 176.3638 176.3642 244.8529 Diagonal vibrational polarizability: 20.1035340 20.1026353 3.8041304 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 E E A1 Frequencies -- 176.3638 176.3642 244.8529 Red. masses -- 34.5770 34.5770 33.9847 Frc consts -- 0.6337 0.6337 1.2005 IR Inten -- 0.0758 0.0757 0.8475 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.31 0.00 -0.31 0.00 0.00 -0.00 0.00 -0.50 2 17 -0.00 0.44 0.09 0.63 0.00 0.00 0.00 0.48 0.15 3 17 0.46 -0.36 -0.05 -0.18 -0.46 0.08 -0.42 -0.24 0.15 4 17 -0.46 -0.36 -0.05 -0.18 0.46 -0.08 0.42 -0.24 0.15 4 5 6 E E A1 Frequencies -- 469.6092 469.6131 490.7822 Red. masses -- 32.4514 32.4514 32.6621 Frc consts -- 4.2165 4.2166 4.6352 IR Inten -- 164.2081 164.2033 30.6438 Atom AN X Y Z X Y Z X Y Z 1 15 0.79 -0.00 -0.00 0.00 0.79 -0.00 0.00 0.00 0.76 2 17 -0.04 0.00 -0.00 -0.00 -0.43 0.24 -0.00 0.30 -0.22 3 17 -0.33 -0.17 -0.21 -0.17 -0.14 -0.12 -0.26 -0.15 -0.22 4 17 -0.33 0.17 0.21 0.17 -0.14 -0.12 0.26 -0.15 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 135.88032 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 725.109635 725.109635 1294.814978 X -0.362702 0.931905 0.000000 Y 0.931905 0.362702 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11945 0.11945 0.06689 Rotational constants (GHZ): 2.48892 2.48892 1.39382 Zero-point vibrational energy 12127.7 (Joules/Mol) 2.89858 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 253.75 253.75 352.29 675.66 675.67 (Kelvin) 706.13 Zero-point correction= 0.004619 (Hartree/Particle) Thermal correction to Energy= 0.009869 Thermal correction to Enthalpy= 0.010813 Thermal correction to Gibbs Free Energy= -0.024878 Sum of electronic and zero-point Energies= -1722.127992 Sum of electronic and thermal Energies= -1722.122742 Sum of electronic and thermal Enthalpies= -1722.121797 Sum of electronic and thermal Free Energies= -1722.157489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.193 15.381 75.120 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.632 Rotational 0.889 2.981 25.828 Vibrational 4.415 9.420 8.659 Vibration 1 0.628 1.871 2.367 Vibration 2 0.628 1.871 2.367 Vibration 3 0.660 1.771 1.767 Vibration 4 0.827 1.317 0.739 Vibration 5 0.827 1.317 0.739 Vibration 6 0.847 1.270 0.682 Q Log10(Q) Ln(Q) Total Bot 0.277525D+12 11.443303 26.349178 Total V=0 0.369808D+14 13.567976 31.241419 Vib (Bot) 0.452775D-01 -1.344118 -3.094946 Vib (Bot) 1 0.114026D+01 0.057003 0.131254 Vib (Bot) 2 0.114025D+01 0.057002 0.131252 Vib (Bot) 3 0.799024D+00 -0.097440 -0.224364 Vib (Bot) 4 0.359298D+00 -0.444546 -1.023604 Vib (Bot) 5 0.359293D+00 -0.444551 -1.023616 Vib (Bot) 6 0.337609D+00 -0.471586 -1.085867 Vib (V=0) 0.603331D+01 0.780555 1.797295 Vib (V=0) 1 0.174506D+01 0.241812 0.556792 Vib (V=0) 2 0.174506D+01 0.241811 0.556791 Vib (V=0) 3 0.144257D+01 0.159137 0.366427 Vib (V=0) 4 0.111571D+01 0.047550 0.109488 Vib (V=0) 5 0.111570D+01 0.047549 0.109486 Vib (V=0) 6 0.110331D+01 0.042697 0.098312 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.622571D+08 7.794189 17.946783 Rotational 0.984537D+05 4.993232 11.497341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000008919 0.000015449 -0.000006307 2 17 0.000004635 -0.000008028 -0.000007298 3 17 -0.000005336 -0.000008028 0.000006803 4 17 0.000009620 0.000000607 0.000006803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015449 RMS 0.000008039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026954 RMS 0.000017490 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 0.13951 R2 0.01620 0.13951 R3 0.01620 0.01621 0.13951 A1 0.00537 0.00537 -0.00442 0.06332 A2 0.01114 -0.00467 0.01253 -0.02549 0.23532 A3 -0.00467 0.01114 0.01253 -0.02549 0.02171 D1 -0.00718 -0.00718 -0.00142 -0.05395 -0.03535 A3 D1 A3 0.23532 D1 -0.03535 0.07350 ITU= 0 Eigenvalues --- 0.11195 0.12061 0.13087 0.17069 0.21631 Eigenvalues --- 0.27556 Angle between quadratic step and forces= 21.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013094 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.27D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94866 -0.00001 0.00000 -0.00002 -0.00002 3.94863 R2 3.94866 -0.00001 0.00000 -0.00002 -0.00002 3.94863 R3 3.94866 -0.00001 0.00000 -0.00002 -0.00002 3.94863 A1 1.75931 -0.00001 0.00000 -0.00009 -0.00009 1.75922 A2 1.75931 -0.00003 0.00000 -0.00009 -0.00009 1.75922 A3 1.75931 -0.00003 0.00000 -0.00009 -0.00009 1.75922 D1 -1.80351 0.00002 0.00000 0.00014 0.00014 -1.80337 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-4.709785D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0895 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0895 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0895 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.8012 -DE/DX = 0.0 ! ! A2 A(2,1,4) 100.8012 -DE/DX = 0.0 ! ! A3 A(3,1,4) 100.8012 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -103.3337 -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 0.300362D+00 0.763444D+00 0.254658D+01 x -0.141592D+00 -0.359891D+00 -0.120047D+01 y 0.245245D+00 0.623350D+00 0.207927D+01 z -0.100121D+00 -0.254481D+00 -0.848859D+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 0.657724D+02 0.974646D+01 0.108444D+02 aniso 0.228619D+02 0.338778D+01 0.376941D+01 xx 0.683136D+02 0.101230D+02 0.112634D+02 yx 0.880009D+01 0.130404D+01 0.145094D+01 yy 0.581521D+02 0.861725D+01 0.958798D+01 zx -0.359228D+01 -0.532321D+00 -0.592287D+00 zy 0.622201D+01 0.922007D+00 0.102587D+01 zz 0.708515D+02 0.104991D+02 0.116818D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.00000000 -0.00000000 0.38052306 17 -1.75659864 -3.04251809 -1.42206497 17 3.51319728 -0.00000000 -1.42206497 17 -1.75659864 3.04251809 -1.42206497 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.300362D+00 0.763444D+00 0.254658D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.300362D+00 0.763444D+00 0.254658D+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 0.657724D+02 0.974646D+01 0.108444D+02 aniso 0.228619D+02 0.338778D+01 0.376941D+01 xx 0.733936D+02 0.108758D+02 0.121010D+02 yx -0.112217D-02 -0.166288D-03 -0.185020D-03 yy 0.733924D+02 0.108756D+02 0.121008D+02 zx -0.114395D-03 -0.169516D-04 -0.188612D-04 zy -0.198138D-03 -0.293610D-04 -0.326685D-04 zz 0.505311D+02 0.748794D+01 0.833146D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\Cl3P1\ESSELMAN\30-Jun-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\PCl3\\0,1\P,-0.094923961,0.1644131233,-0.0671213765\Cl,0.0 448927352,-0.0777564983,2.0036214599\Cl,1.9039966733,-0.0777564983,-0. 6255485433\Cl,-0.8846592338,-1.687787737,-0.6255485433\\Version=ES64L- G16RevC.01\State=1-A1\HF=-1722.1326107\RMSD=1.799e-09\RMSF=8.039e-06\Z eroPoint=0.0046192\Thermal=0.0098691\ETot=-1722.1227416\HTot=-1722.121 7975\GTot=-1722.1574892\Dipole=-0.1415921,0.2452447,-0.1001207\DipoleD eriv=1.5824882,0.3833198,-0.1565044,0.3833198,1.1398687,0.2710736,-0.1 564957,0.2710584,1.6930945,-0.1234763,-0.009697,-0.1091352,-0.009697,- 0.1122791,0.1890277,0.050072,-0.0867273,-1.2359876,-1.1309695,-0.08499 61,0.4062804,0.1749811,-0.1122889,-0.0721549,0.2470717,0.0197676,-0.22 85402,-0.3279944,-0.2886168,-0.1406522,-0.548594,-0.915264,-0.3879266, -0.1406551,-0.2040866,-0.2285402\Polar=68.3135577,8.800094,58.1520844, -3.5922796,6.2220108,70.8514966\Quadrupole=-0.0684571,0.2053713,-0.136 9142,-0.2371424,0.096813,-0.167685\PG=C03V [C3(P1),3SGV(Cl1)]\NImag=0\ \0.16125569,-0.00450996,0.16646334,0.00183918,-0.00318555,0.15995545,- 0.01816922,0.00519250,-0.01594230,0.01662995,0.00519250,-0.02416501,0. 02761287,0.00039668,0.01617190,-0.01474050,0.02553130,-0.12022280,0.00 633020,-0.01096424,0.13835405,-0.11852678,0.02580394,0.02074225,0.0010 9542,-0.00252422,0.01429071,0.12880793,0.02776433,-0.02416502,-0.00430 869,-0.00344058,0.00367094,-0.00146091,-0.01020495,0.01617190,0.019539 76,-0.00361524,-0.01986608,0.01444951,-0.00275684,-0.00906579,-0.03333 070,0.00402874,0.02617606,-0.02455972,-0.02648758,-0.00663969,0.000444 23,-0.00306461,-0.00588017,-0.01137728,-0.01411910,-0.00065773,0.03549 316,-0.02844797,-0.11813208,-0.02011766,-0.00214826,0.00432213,-0.0131 0658,-0.01307308,0.00432213,0.00234346,0.04367036,0.10948667,-0.006638 99,-0.01872955,-0.01986608,-0.00483727,-0.01389206,-0.00906579,-0.0017 0063,0.00174134,0.00275572,0.01317636,0.03087960,0.02617606\\0.0000089 2,-0.00001545,0.00000631,-0.00000463,0.00000803,0.00000730,0.00000534, 0.00000803,-0.00000680,-0.00000962,-0.00000061,-0.00000680\\\@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 1 minutes 39.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:32:48 2026.