Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/456299/Gau-12479.inp" -scrdir="/scratch/webmo-13362/456299/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12480. 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 13-Feb-2020 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=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=1,6=6,7=1,11=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; ---- PCl5 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 2.05 B2 2.05 B3 2.05 B4 2.05 B5 2.05 A1 90. A2 90. A3 120. A4 120. D1 180. D2 -90. D3 90. 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 ! ! R4 R(1,5) 2.05 estimate D2E/DX2 ! ! R5 R(1,6) 2.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A9 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A10 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -90.0 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 90.0 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= 33 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 2.050000 0.000000 0.000000 4 17 0 -2.050000 0.000000 0.000000 5 17 0 0.000000 1.775352 -1.025000 6 17 0 0.000000 -1.775352 -1.025000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.050000 0.000000 3 Cl 2.050000 2.899138 0.000000 4 Cl 2.050000 2.899138 4.100000 0.000000 5 Cl 2.050000 3.550704 2.899138 2.899138 0.000000 6 Cl 2.050000 3.550704 2.899138 2.899138 3.550704 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.050000 0.000000 3 17 0 0.000000 0.000000 2.050000 4 17 0 0.000000 0.000000 -2.050000 5 17 0 1.775352 -1.025000 0.000000 6 17 0 -1.775352 -1.025000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1463226 0.9825622 0.9825622 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.1413897010 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 4.98D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A1') (A2") (A2') (E') (E') (E") (E") (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A2") (E') (E') (E") (E") (E') (E') (A1') (A2') (E') (E') (A2") (E") (E") Virtual (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (A2') (E") (E") (A1") (A1') (E') (E') (E") (E") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2642.34751316 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.58773-101.58773-101.58773-101.55771-101.55771 Alpha occ. eigenvalues -- -77.32530 -9.50805 -9.50805 -9.50803 -9.47947 Alpha occ. eigenvalues -- -9.47944 -7.27152 -7.27152 -7.27149 -7.26275 Alpha occ. eigenvalues -- -7.26274 -7.26274 -7.26079 -7.26079 -7.26078 Alpha occ. eigenvalues -- -7.24261 -7.24259 -7.23318 -7.23318 -7.23318 Alpha occ. eigenvalues -- -7.23318 -6.77446 -4.93787 -4.93787 -4.93601 Alpha occ. eigenvalues -- -0.97532 -0.88076 -0.88076 -0.86884 -0.82713 Alpha occ. eigenvalues -- -0.64882 -0.51274 -0.51274 -0.50643 -0.41576 Alpha occ. eigenvalues -- -0.41576 -0.39080 -0.39080 -0.37549 -0.36023 Alpha occ. eigenvalues -- -0.34835 -0.33712 -0.33712 -0.31182 -0.31182 Alpha virt. eigenvalues -- -0.13633 -0.05590 -0.05590 0.02251 0.22748 Alpha virt. eigenvalues -- 0.22748 0.24418 0.28691 0.33103 0.33253 Alpha virt. eigenvalues -- 0.33253 0.37347 0.37347 0.39354 0.40190 Alpha virt. eigenvalues -- 0.42022 0.42022 0.45644 0.46372 0.46372 Alpha virt. eigenvalues -- 0.46988 0.48122 0.48122 0.49433 0.49714 Alpha virt. eigenvalues -- 0.49714 0.53357 0.53544 0.53544 0.65276 Alpha virt. eigenvalues -- 0.65276 0.74190 0.79630 0.79804 0.81808 Alpha virt. eigenvalues -- 0.81808 0.82142 0.83137 0.83137 0.83926 Alpha virt. eigenvalues -- 0.83926 0.84708 0.84708 0.91248 0.91259 Alpha virt. eigenvalues -- 0.91259 0.93801 0.93801 0.96575 0.96575 Alpha virt. eigenvalues -- 1.02812 1.03121 1.03121 1.15456 1.16062 Alpha virt. eigenvalues -- 1.22572 1.22572 1.34342 3.23152 4.19166 Alpha virt. eigenvalues -- 4.20797 4.20797 4.28847 4.29040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.659699 0.212452 0.164141 0.164141 0.212452 0.212452 2 Cl 0.212452 17.094921 -0.106432 -0.106432 -0.033843 -0.033843 3 Cl 0.164141 -0.106432 17.294207 0.008047 -0.106432 -0.106432 4 Cl 0.164141 -0.106432 0.008047 17.294207 -0.106432 -0.106432 5 Cl 0.212452 -0.033843 -0.106432 -0.106432 17.094921 -0.033843 6 Cl 0.212452 -0.033843 -0.106432 -0.106432 -0.033843 17.094921 Mulliken charges: 1 1 P 0.374663 2 Cl -0.026822 3 Cl -0.147098 4 Cl -0.147098 5 Cl -0.026822 6 Cl -0.026822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.374663 2 Cl -0.026822 3 Cl -0.147098 4 Cl -0.147098 5 Cl -0.026822 6 Cl -0.026822 Electronic spatial extent (au): = 1445.2278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2690 YY= -74.2690 ZZ= -79.5783 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7698 YY= 1.7698 ZZ= -3.5396 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.8230 ZZZ= 0.0000 XYY= 0.0000 XXY= -3.8230 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.2227 YYYY= -524.2227 ZZZZ= -699.2159 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -174.7409 XXZZ= -216.8751 YYZZ= -216.8751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.121413897010D+02 E-N=-7.902294129574D+03 KE= 2.634923028256D+03 Symmetry A1 KE= 1.471702840625D+03 Symmetry A2 KE= 9.167226150895D+01 Symmetry B1 KE= 5.356942820134D+02 Symmetry B2 KE= 5.358536441080D+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 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.014853638 3 17 0.039068751 -0.000000000 -0.000000000 4 17 -0.039068751 -0.000000000 -0.000000000 5 17 0.000000000 0.012863628 -0.007426819 6 17 -0.000000000 -0.012863628 -0.007426819 ------------------------------------------------------------------- Cartesian Forces: Max 0.039068751 RMS 0.014365519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039068751 RMS 0.012708481 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.18763 Eigenvalues --- 0.25000 0.25000 0.29440 0.29440 0.29440 Eigenvalues --- 0.29440 0.29440 RFO step: Lambda=-1.21186966D-02 EMin= 4.70000117D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04146049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.02D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87394 0.01485 0.00000 0.04846 0.04846 3.92240 R2 3.87394 0.03907 0.00000 0.12746 0.12746 4.00140 R3 3.87394 0.03907 0.00000 0.12746 0.12746 4.00140 R4 3.87394 0.01485 0.00000 0.04846 0.04846 3.92240 R5 3.87394 0.01485 0.00000 0.04846 0.04846 3.92240 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A3 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D3 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.039069 0.000450 NO RMS Force 0.012708 0.000300 NO Maximum Displacement 0.127459 0.001800 NO RMS Displacement 0.041460 0.001200 NO Predicted change in Energy=-6.298912D-03 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 2.075643 3 17 0 2.117448 -0.000000 0.000000 4 17 0 -2.117448 0.000000 0.000000 5 17 0 -0.000000 1.797560 -1.037822 6 17 0 -0.000000 -1.797560 -1.037822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.075643 0.000000 3 Cl 2.117448 2.965111 0.000000 4 Cl 2.117448 2.965111 4.234897 0.000000 5 Cl 2.075643 3.595120 2.965111 2.965111 0.000000 6 Cl 2.075643 3.595120 2.965111 2.965111 3.595120 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.075643 0.000000 3 17 0 -0.000000 0.000000 2.117448 4 17 0 0.000000 0.000000 -2.117448 5 17 0 1.797560 -1.037822 0.000000 6 17 0 -1.797560 -1.037822 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1181732 0.9366571 0.9366571 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 795.6815361149 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 5.60D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.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') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (A1') (E') (E') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A1') (A2") (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2642.35534016 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0030 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 -0.000000000 -0.000000000 -0.000000000 2 17 0.000000000 0.000000000 0.001852226 3 17 0.014233567 -0.000000000 -0.000000000 4 17 -0.014233567 -0.000000000 -0.000000000 5 17 0.000000000 0.001604075 -0.000926113 6 17 -0.000000000 -0.001604075 -0.000926113 ------------------------------------------------------------------- Cartesian Forces: Max 0.014233567 RMS 0.004804402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014233567 RMS 0.004250223 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.83D-03 DEPred=-6.30D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9651D-01 Trust test= 1.24D+00 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.18763 Eigenvalues --- 0.19990 0.25000 0.25000 0.29440 0.29440 Eigenvalues --- 0.29440 0.30624 RFO step: Lambda=-2.68965953D-04 EMin= 4.70000117D-02 Quartic linear search produced a step of 0.59299. Iteration 1 RMS(Cart)= 0.02620451 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.38D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92240 0.00185 0.02874 -0.01482 0.01392 3.93631 R2 4.00140 0.01423 0.07558 0.01163 0.08721 4.08861 R3 4.00140 0.01423 0.07558 0.01163 0.08721 4.08861 R4 3.92240 0.00185 0.02874 -0.01482 0.01392 3.93631 R5 3.92240 0.00185 0.02874 -0.01482 0.01392 3.93631 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A6 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D2 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D3 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.014234 0.000450 NO RMS Force 0.004250 0.000300 NO Maximum Displacement 0.087214 0.001800 NO RMS Displacement 0.026205 0.001200 NO Predicted change in Energy=-9.804263D-04 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 2.083008 3 17 0 2.163600 0.000000 0.000000 4 17 0 -2.163600 -0.000000 0.000000 5 17 0 -0.000000 1.803938 -1.041504 6 17 0 0.000000 -1.803938 -1.041504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.083008 0.000000 3 Cl 2.163600 3.003346 0.000000 4 Cl 2.163600 3.003346 4.327200 0.000000 5 Cl 2.083008 3.607875 3.003346 3.003346 0.000000 6 Cl 2.083008 3.607875 3.003346 3.003346 3.607875 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.083008 -0.000000 3 17 0 -0.000000 -0.000000 2.163600 4 17 0 0.000000 -0.000000 -2.163600 5 17 0 1.803938 -1.041504 -0.000000 6 17 0 -1.803938 -1.041504 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1102806 0.9106246 0.9106246 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.1120313278 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 5.89D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.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') (A2") (A1') (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (A2") (E') (E') (A2") (E') (E') (A1') (E") (E") (A2') (E") (E") (A1') (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') ExpMin= 9.98D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2642.35668271 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0030 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 0.000000000 -0.000000000 0.000000000 2 17 -0.000000000 0.000000000 -0.003006866 3 17 0.001876551 -0.000000000 -0.000000000 4 17 -0.001876551 -0.000000000 -0.000000000 5 17 -0.000000000 -0.002604022 0.001503433 6 17 0.000000000 0.002604022 0.001503433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006866 RMS 0.001377732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003006866 RMS 0.001218813 Search for a local minimum. Step number 3 out of a maximum of 33 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= -1.34D-03 DEPred=-9.80D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7702D-01 Trust test= 1.37D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.10499 0.14100 Eigenvalues --- 0.18763 0.25000 0.25000 0.29440 0.29440 Eigenvalues --- 0.29440 0.33256 RFO step: Lambda=-1.18042290D-04 EMin= 4.70000117D-02 Quartic linear search produced a step of 0.09559. Iteration 1 RMS(Cart)= 0.00538697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.61D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93631 -0.00301 0.00133 -0.01042 -0.00909 3.92722 R2 4.08861 0.00188 0.00834 0.00614 0.01448 4.10309 R3 4.08861 0.00188 0.00834 0.00614 0.01448 4.10309 R4 3.93631 -0.00301 0.00133 -0.01042 -0.00909 3.92722 R5 3.93631 -0.00301 0.00133 -0.01042 -0.00909 3.92722 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 -0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 -0.00000 -0.00000 -0.00000 0.00000 1.57080 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.003007 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.014481 0.001800 NO RMS Displacement 0.005387 0.001200 NO Predicted change in Energy=-6.660591D-05 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 2.078196 3 17 0 2.171263 0.000000 -0.000000 4 17 0 -2.171263 -0.000000 -0.000000 5 17 0 -0.000000 1.799771 -1.039098 6 17 0 0.000000 -1.799771 -1.039098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.078196 0.000000 3 Cl 2.171263 3.005542 0.000000 4 Cl 2.171263 3.005542 4.342526 0.000000 5 Cl 2.078196 3.599542 3.005542 3.005542 0.000000 6 Cl 2.078196 3.599542 3.005542 3.005542 3.599542 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.078196 0.000000 3 17 0 0.000000 0.000000 2.171263 4 17 0 0.000000 0.000000 -2.171263 5 17 0 1.799771 -1.039098 0.000000 6 17 0 -1.799771 -1.039098 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1154277 0.9085406 0.9085406 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.0681635390 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 5.84D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2642.35678678 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0030 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 0.000000000 -0.000000000 -0.000000000 2 17 0.000000000 0.000000000 -0.002045952 3 17 0.000554861 0.000000000 -0.000000000 4 17 -0.000554861 -0.000000000 -0.000000000 5 17 0.000000000 -0.001771846 0.001022976 6 17 0.000000000 0.001771846 0.001022976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045952 RMS 0.000855489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045952 RMS 0.000756810 Search for a local minimum. Step number 4 out of a maximum of 33 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= -1.04D-04 DEPred=-6.66D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 8.4853D-01 7.7505D-02 Trust test= 1.56D+00 RLast= 2.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04700 0.06965 0.09561 0.09629 0.10499 Eigenvalues --- 0.18763 0.24155 0.25000 0.25000 0.29440 Eigenvalues --- 0.29440 0.29440 RFO step: Lambda=-1.88092123D-05 EMin= 4.70000117D-02 Quartic linear search produced a step of 1.12808. Iteration 1 RMS(Cart)= 0.00622329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92722 -0.00205 -0.01026 -0.00382 -0.01408 3.91314 R2 4.10309 0.00055 0.01634 -0.00417 0.01217 4.11526 R3 4.10309 0.00055 0.01634 -0.00417 0.01217 4.11526 R4 3.92722 -0.00205 -0.01026 -0.00382 -0.01408 3.91314 R5 3.92722 -0.00205 -0.01026 -0.00382 -0.01408 3.91314 A1 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A9 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 0.00000 0.00000 0.00000 -0.00000 1.57080 D2 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D3 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D4 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.57080 -0.00000 0.00000 0.00000 0.00000 -1.57080 D7 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.014078 0.001800 NO RMS Displacement 0.006223 0.001200 NO Predicted change in Energy=-4.947660D-05 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 2.070746 3 17 0 2.177703 0.000000 -0.000000 4 17 0 -2.177703 -0.000000 -0.000000 5 17 0 -0.000000 1.793319 -1.035373 6 17 0 0.000000 -1.793319 -1.035373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070746 0.000000 3 Cl 2.177703 3.005059 0.000000 4 Cl 2.177703 3.005059 4.355406 0.000000 5 Cl 2.070746 3.586638 3.005059 3.005059 0.000000 6 Cl 2.070746 3.586638 3.005059 3.005059 3.586638 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.070746 0.000000 3 17 0 0.000000 0.000000 2.177703 4 17 0 0.000000 0.000000 -2.177703 5 17 0 1.793319 -1.035373 0.000000 6 17 0 -1.793319 -1.035373 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1234680 0.9079899 0.9079899 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8049133578 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 5.74D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2642.35683833 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0030 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 -0.000000000 -0.000000000 -0.000000000 2 17 -0.000000000 0.000000000 -0.000202303 3 17 -0.000234526 -0.000000000 -0.000000000 4 17 0.000234526 -0.000000000 0.000000000 5 17 0.000000000 -0.000175200 0.000101152 6 17 0.000000000 0.000175200 0.000101152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234526 RMS 0.000113721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234526 RMS 0.000100604 Search for a local minimum. Step number 5 out of a maximum of 33 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= -5.15D-05 DEPred=-4.95D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 8.4853D-01 8.9538D-02 Trust test= 1.04D+00 RLast= 2.98D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.04700 0.06965 0.09561 0.09692 0.10499 Eigenvalues --- 0.18763 0.18934 0.25000 0.25000 0.29440 Eigenvalues --- 0.29440 0.29440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.26350727D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00387 -0.00387 Iteration 1 RMS(Cart)= 0.00055265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91314 -0.00020 -0.00005 -0.00088 -0.00094 3.91221 R2 4.11526 -0.00023 0.00005 -0.00153 -0.00148 4.11378 R3 4.11526 -0.00023 0.00005 -0.00153 -0.00148 4.11378 R4 3.91314 -0.00020 -0.00005 -0.00088 -0.00094 3.91221 R5 3.91314 -0.00020 -0.00005 -0.00088 -0.00094 3.91221 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-6.317580D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0707 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.1777 -DE/DX = -0.0002 ! ! R3 R(1,4) 2.1777 -DE/DX = -0.0002 ! ! R4 R(1,5) 2.0707 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0707 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 2.070746 3 17 0 2.177703 0.000000 -0.000000 4 17 0 -2.177703 -0.000000 -0.000000 5 17 0 -0.000000 1.793319 -1.035373 6 17 0 0.000000 -1.793319 -1.035373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070746 0.000000 3 Cl 2.177703 3.005059 0.000000 4 Cl 2.177703 3.005059 4.355406 0.000000 5 Cl 2.070746 3.586638 3.005059 3.005059 0.000000 6 Cl 2.070746 3.586638 3.005059 3.005059 3.586638 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.070746 -0.000000 3 17 0 0.000000 -0.000000 2.177703 4 17 0 0.000000 -0.000000 -2.177703 5 17 0 1.793319 -1.035373 0.000000 6 17 0 -1.793319 -1.035373 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1234680 0.9079899 0.9079899 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59799-101.59799-101.59799-101.55572-101.55572 Alpha occ. eigenvalues -- -77.33334 -9.51714 -9.51714 -9.51713 -9.47474 Alpha occ. eigenvalues -- -9.47472 -7.28103 -7.28103 -7.28101 -7.27171 Alpha occ. eigenvalues -- -7.27170 -7.27170 -7.26988 -7.26988 -7.26987 Alpha occ. eigenvalues -- -7.23824 -7.23822 -7.22864 -7.22864 -7.22864 Alpha occ. eigenvalues -- -7.22864 -6.78098 -4.94439 -4.94439 -4.94256 Alpha occ. eigenvalues -- -0.95782 -0.88323 -0.88323 -0.84500 -0.82163 Alpha occ. eigenvalues -- -0.65580 -0.51041 -0.51041 -0.49478 -0.40632 Alpha occ. eigenvalues -- -0.40632 -0.39389 -0.39389 -0.36951 -0.36586 Alpha occ. eigenvalues -- -0.34898 -0.33336 -0.33336 -0.31436 -0.31436 Alpha virt. eigenvalues -- -0.16320 -0.06618 -0.06618 -0.02881 0.22353 Alpha virt. eigenvalues -- 0.22353 0.24847 0.29974 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33570 0.36265 0.36265 0.40059 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42106 0.44634 0.45994 0.45994 Alpha virt. eigenvalues -- 0.47943 0.48948 0.49156 0.49156 0.51852 Alpha virt. eigenvalues -- 0.52609 0.52609 0.54989 0.54989 0.63572 Alpha virt. eigenvalues -- 0.63572 0.70827 0.75193 0.79162 0.81540 Alpha virt. eigenvalues -- 0.81540 0.81599 0.82852 0.82852 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85154 0.85154 0.87994 0.90046 Alpha virt. eigenvalues -- 0.90046 0.91834 0.91834 0.92513 0.92513 Alpha virt. eigenvalues -- 1.00361 1.01932 1.01932 1.13191 1.14226 Alpha virt. eigenvalues -- 1.20572 1.20572 1.27628 3.22498 4.17010 Alpha virt. eigenvalues -- 4.19731 4.19731 4.27993 4.28812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697354 0.181713 0.187103 0.187103 0.181713 0.181713 2 Cl 0.181713 17.060846 -0.089458 -0.089458 -0.028070 -0.028070 3 Cl 0.187103 -0.089458 17.256405 0.005259 -0.089458 -0.089458 4 Cl 0.187103 -0.089458 0.005259 17.256405 -0.089458 -0.089458 5 Cl 0.181713 -0.028070 -0.089458 -0.089458 17.060846 -0.028070 6 Cl 0.181713 -0.028070 -0.089458 -0.089458 -0.028070 17.060846 Mulliken charges: 1 1 P 0.383300 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.383300 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 Electronic spatial extent (au): = 1527.3897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7869 YY= -73.7869 ZZ= -81.9420 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7183 YY= 2.7183 ZZ= -5.4367 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9384 ZZZ= -0.0000 XYY= 0.0000 XXY= -4.9384 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.9501 YYYY= -527.9501 ZZZZ= -794.5049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.9834 XXZZ= -233.8330 YYZZ= -233.8330 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878049133578D+02 E-N=-7.853063954589D+03 KE= 2.634425926965D+03 Symmetry A1 KE= 1.471513601622D+03 Symmetry A2 KE= 9.163080671154D+01 Symmetry B1 KE= 5.356464044141D+02 Symmetry B2 KE= 5.356351142167D+02 B after Tr= -0.000000 0.000000 0.000000 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 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=2.07074641 B2=2.17770287 B3=2.17770287 B4=2.07074641 B5=2.07074641 A1=90. A2=90. A3=120. A4=120. D1=180. D2=-90. D3=90. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\13-Feb-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PCl5\\0,1\P,0.,0.,0 .\Cl,0.,0.,2.0707464113\Cl,2.1777028716,0.,0.\Cl,-2.1777028716,0.,0.\C l,0.,1.793318997,-1.0353732057\Cl,0.,-1.793318997,-1.0353732057\\Versi on=ES64L-G16RevC.01\State=1-A1'\HF=-2642.3568383\RMSD=6.739e-09\RMSF=1 .137e-04\Dipole=0.,0.,0.\Quadrupole=-4.0420442,2.0210221,2.0210221,0., 0.,0.\PG=D03H [O(P1),C3(Cl1.Cl1),3C2(Cl1)]\\@ The archive entry for this job was punched. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 1 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:30:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.chk" ---- PCl5 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,0.,0.,0. Cl,0,0.,0.,2.0707464113 Cl,0,2.1777028716,0.,0. Cl,0,-2.1777028716,0.,0. Cl,0,0.,1.793318997,-1.0353732057 Cl,0,0.,-1.793318997,-1.0353732057 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0707 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1777 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1777 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0707 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0707 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 90.0 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 90.0 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 120.0 calculate D2E/DX2 analytically ! ! A10 L(3,1,4,2,-1) 180.0 calculate D2E/DX2 analytically ! ! A11 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -90.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -90.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,4) 90.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -90.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 90.0 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 15 0 -0.000000 -0.000000 -0.000000 2 17 0 -0.000000 0.000000 2.070746 3 17 0 2.177703 0.000000 -0.000000 4 17 0 -2.177703 -0.000000 -0.000000 5 17 0 -0.000000 1.793319 -1.035373 6 17 0 0.000000 -1.793319 -1.035373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.070746 0.000000 3 Cl 2.177703 3.005059 0.000000 4 Cl 2.177703 3.005059 4.355406 0.000000 5 Cl 2.070746 3.586638 3.005059 3.005059 0.000000 6 Cl 2.070746 3.586638 3.005059 3.005059 3.586638 6 6 Cl 0.000000 Stoichiometry Cl5P Framework group D3H[O(P),C3(Cl.Cl),3C2(Cl)] Deg. of freedom 2 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard 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 2.070746 0.000000 3 17 0 0.000000 0.000000 2.177703 4 17 0 0.000000 0.000000 -2.177703 5 17 0 1.793319 -1.035373 0.000000 6 17 0 -1.793319 -1.035373 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1234680 0.9079899 0.9079899 Standard basis: 6-31G(d) (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 48 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 114 basis functions, 312 primitive gaussians, 114 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 787.8049133578 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 114 RedAO= T EigKep= 5.74D-03 NBF= 48 12 27 27 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 48 12 27 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/456299/Gau-12480.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') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=27138774. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2642.35683833 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 114 NOA= 50 NOB= 50 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=27123512. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.67D-14 8.33D-09 XBig12= 8.64D+01 6.03D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.67D-14 8.33D-09 XBig12= 1.12D+01 9.32D-01. 12 vectors produced by pass 2 Test12= 2.67D-14 8.33D-09 XBig12= 6.54D-01 4.10D-01. 12 vectors produced by pass 3 Test12= 2.67D-14 8.33D-09 XBig12= 2.58D-02 5.03D-02. 12 vectors produced by pass 4 Test12= 2.67D-14 8.33D-09 XBig12= 3.17D-04 4.46D-03. 12 vectors produced by pass 5 Test12= 2.67D-14 8.33D-09 XBig12= 1.17D-05 8.98D-04. 12 vectors produced by pass 6 Test12= 2.67D-14 8.33D-09 XBig12= 1.54D-07 1.12D-04. 5 vectors produced by pass 7 Test12= 2.67D-14 8.33D-09 XBig12= 4.47D-10 5.70D-06. 3 vectors produced by pass 8 Test12= 2.67D-14 8.33D-09 XBig12= 1.05D-12 4.33D-07. 3 vectors produced by pass 9 Test12= 2.67D-14 8.33D-09 XBig12= 3.85D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 12 vectors. Isotropic polarizability for W= 0.000000 75.28 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') (A2") (A1') (E') (E') (A1') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (A2") (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A2") (A1') (A1') (E') (E') (A2") (E") (E") (E') (E') (A1') (A2') (A2") (E') (E') (E") (E") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (A2") (E') (E') (A1') (E") (E") (A1') (E') (E') (A2") (A2") (E') (E') (A1') (A2') (E") (E") (A1') (E") (E") (E') (E') (E') (E') (A2") (A1') (A2') (E") (E") (A1") (E') (E') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (A1') (A1') (A1') (E') (E') (A2") (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.59799-101.59799-101.59799-101.55572-101.55572 Alpha occ. eigenvalues -- -77.33334 -9.51714 -9.51714 -9.51713 -9.47474 Alpha occ. eigenvalues -- -9.47472 -7.28103 -7.28103 -7.28101 -7.27171 Alpha occ. eigenvalues -- -7.27170 -7.27170 -7.26988 -7.26988 -7.26987 Alpha occ. eigenvalues -- -7.23824 -7.23822 -7.22864 -7.22864 -7.22864 Alpha occ. eigenvalues -- -7.22864 -6.78098 -4.94439 -4.94439 -4.94256 Alpha occ. eigenvalues -- -0.95782 -0.88323 -0.88323 -0.84500 -0.82163 Alpha occ. eigenvalues -- -0.65580 -0.51041 -0.51041 -0.49478 -0.40632 Alpha occ. eigenvalues -- -0.40632 -0.39389 -0.39389 -0.36951 -0.36586 Alpha occ. eigenvalues -- -0.34898 -0.33336 -0.33336 -0.31436 -0.31436 Alpha virt. eigenvalues -- -0.16320 -0.06618 -0.06618 -0.02881 0.22353 Alpha virt. eigenvalues -- 0.22353 0.24847 0.29974 0.33038 0.33038 Alpha virt. eigenvalues -- 0.33570 0.36265 0.36265 0.40059 0.41736 Alpha virt. eigenvalues -- 0.41736 0.42106 0.44634 0.45994 0.45994 Alpha virt. eigenvalues -- 0.47943 0.48948 0.49156 0.49156 0.51852 Alpha virt. eigenvalues -- 0.52609 0.52609 0.54989 0.54989 0.63572 Alpha virt. eigenvalues -- 0.63572 0.70827 0.75193 0.79162 0.81540 Alpha virt. eigenvalues -- 0.81540 0.81599 0.82852 0.82852 0.84349 Alpha virt. eigenvalues -- 0.84349 0.85154 0.85154 0.87994 0.90046 Alpha virt. eigenvalues -- 0.90046 0.91834 0.91834 0.92513 0.92513 Alpha virt. eigenvalues -- 1.00361 1.01932 1.01932 1.13191 1.14226 Alpha virt. eigenvalues -- 1.20572 1.20572 1.27628 3.22498 4.17010 Alpha virt. eigenvalues -- 4.19731 4.19731 4.27993 4.28812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.697354 0.181713 0.187103 0.187103 0.181713 0.181713 2 Cl 0.181713 17.060846 -0.089458 -0.089458 -0.028070 -0.028070 3 Cl 0.187103 -0.089458 17.256405 0.005259 -0.089458 -0.089458 4 Cl 0.187103 -0.089458 0.005259 17.256405 -0.089458 -0.089458 5 Cl 0.181713 -0.028070 -0.089458 -0.089458 17.060846 -0.028070 6 Cl 0.181713 -0.028070 -0.089458 -0.089458 -0.028070 17.060846 Mulliken charges: 1 1 P 0.383299 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.383299 2 Cl -0.007504 3 Cl -0.180393 4 Cl -0.180393 5 Cl -0.007504 6 Cl -0.007504 APT charges: 1 1 P 2.401563 2 Cl -0.449629 3 Cl -0.526338 4 Cl -0.526338 5 Cl -0.449629 6 Cl -0.449629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.401563 2 Cl -0.449629 3 Cl -0.526338 4 Cl -0.526338 5 Cl -0.449629 6 Cl -0.449629 Electronic spatial extent (au): = 1527.3897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7869 YY= -73.7869 ZZ= -81.9420 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7183 YY= 2.7183 ZZ= -5.4367 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9384 ZZZ= 0.0000 XYY= -0.0000 XXY= -4.9384 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -527.9501 YYYY= -527.9501 ZZZZ= -794.5049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.9834 XXZZ= -233.8330 YYZZ= -233.8330 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.878049133578D+02 E-N=-7.853063956216D+03 KE= 2.634425927261D+03 Symmetry A1 KE= 1.471513601732D+03 Symmetry A2 KE= 9.163080674102D+01 Symmetry B1 KE= 5.356464045024D+02 Symmetry B2 KE= 5.356351142854D+02 Exact polarizability: 71.323 -0.000 71.323 0.000 0.000 83.205 Approx polarizability: 115.369 -0.000 115.369 -0.000 0.000 129.506 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 --- -2.6441 -2.6315 -0.0443 -0.0088 -0.0059 6.2946 Low frequencies --- 87.4974 87.4983 252.7894 Diagonal vibrational polarizability: 20.0623290 20.0623331 50.7832000 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' E" Frequencies -- 87.4974 87.4983 252.7894 Red. masses -- 34.9561 34.9561 34.9689 Frc consts -- 0.1577 0.1577 1.3166 IR Inten -- 0.7357 0.7356 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 2 17 0.67 0.00 0.00 0.00 -0.12 0.00 0.00 -0.00 -0.00 3 17 -0.39 0.00 -0.00 -0.00 -0.39 0.00 0.45 -0.00 -0.00 4 17 -0.39 0.00 0.00 -0.00 -0.39 -0.00 -0.45 0.00 -0.00 5 17 0.08 0.34 0.00 0.34 0.47 -0.00 -0.00 0.00 0.55 6 17 0.08 -0.34 -0.00 -0.34 0.47 -0.00 -0.00 -0.00 -0.55 4 5 6 E" E' E' Frequencies -- 252.7907 261.1575 261.1578 Red. masses -- 34.9689 34.4081 34.4080 Frc consts -- 1.3166 1.3827 1.3827 IR Inten -- 0.0000 3.4018 3.4025 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 -0.37 0.00 0.00 0.00 0.37 0.00 2 17 -0.00 -0.00 0.63 0.20 0.00 0.00 -0.00 0.54 0.00 3 17 0.00 0.45 0.00 0.42 -0.00 0.00 -0.00 -0.42 0.00 4 17 -0.00 -0.45 0.00 0.42 -0.00 -0.00 -0.00 -0.42 -0.00 5 17 0.00 0.00 -0.32 -0.36 0.32 -0.00 -0.32 -0.02 -0.00 6 17 -0.00 0.00 -0.32 -0.36 -0.32 0.00 0.32 -0.02 -0.00 7 8 9 A1' A2" A1' Frequencies -- 266.8479 292.9022 367.5375 Red. masses -- 34.9689 34.5525 34.9689 Frc consts -- 1.4671 1.7465 2.7831 IR Inten -- 0.0000 5.5564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 0.32 0.00 0.00 -0.00 2 17 0.00 -0.28 -0.00 -0.00 -0.00 -0.40 -0.00 0.50 -0.00 3 17 0.00 0.00 0.62 0.00 -0.00 0.46 0.00 -0.00 0.34 4 17 0.00 0.00 -0.62 -0.00 0.00 0.46 0.00 -0.00 -0.34 5 17 -0.24 0.14 -0.00 -0.00 0.00 -0.40 0.44 -0.25 -0.00 6 17 0.24 0.14 -0.00 0.00 0.00 -0.40 -0.44 -0.25 -0.00 10 11 12 A2" E' E' Frequencies -- 423.9430 547.2081 547.2185 Red. masses -- 31.8617 31.9962 31.9961 Frc consts -- 3.3739 5.6449 5.6451 IR Inten -- 327.5175 179.5199 179.5260 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.88 0.00 0.86 -0.00 0.86 -0.00 0.00 2 17 -0.00 0.00 -0.04 -0.00 -0.41 -0.00 -0.06 0.00 0.00 3 17 0.00 -0.00 -0.33 -0.00 -0.03 -0.00 -0.03 0.00 0.00 4 17 -0.00 0.00 -0.33 -0.00 -0.03 0.00 -0.03 0.00 -0.00 5 17 0.00 -0.00 -0.04 0.15 -0.14 0.00 -0.32 0.15 -0.00 6 17 -0.00 -0.00 -0.04 -0.15 -0.14 0.00 -0.32 -0.15 0.00 ------------------- - 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 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 205.81803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1606.401894 1987.622663 1987.622663 X 0.000000 0.864910 -0.501927 Y 0.000000 0.501927 0.864910 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05392 0.04358 0.04358 Rotational constants (GHZ): 1.12347 0.90799 0.90799 Zero-point vibrational energy 21823.2 (Joules/Mol) 5.21586 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.89 125.89 363.71 363.71 375.75 (Kelvin) 375.75 383.93 421.42 528.80 609.96 787.31 787.33 Zero-point correction= 0.008312 (Hartree/Particle) Thermal correction to Energy= 0.016474 Thermal correction to Enthalpy= 0.017418 Thermal correction to Gibbs Free Energy= -0.024794 Sum of electronic and zero-point Energies= -2642.348526 Sum of electronic and thermal Energies= -2642.340365 Sum of electronic and thermal Enthalpies= -2642.339420 Sum of electronic and thermal Free Energies= -2642.381632 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.337 25.551 88.842 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.870 Rotational 0.889 2.981 26.669 Vibrational 8.560 19.589 20.303 Vibration 1 0.601 1.958 3.715 Vibration 2 0.601 1.958 3.715 Vibration 3 0.664 1.758 1.711 Vibration 4 0.664 1.758 1.711 Vibration 5 0.669 1.744 1.654 Vibration 6 0.669 1.744 1.654 Vibration 7 0.672 1.734 1.617 Vibration 8 0.688 1.687 1.457 Vibration 9 0.740 1.539 1.090 Vibration 10 0.786 1.418 0.879 Vibration 11 0.902 1.146 0.550 Vibration 12 0.902 1.146 0.550 Q Log10(Q) Ln(Q) Total Bot 0.253656D+12 11.404245 26.259244 Total V=0 0.168849D+16 15.227498 35.062610 Vib (Bot) 0.145415D-01 -1.837390 -4.230746 Vib (Bot) 1 0.235085D+01 0.371225 0.854777 Vib (Bot) 2 0.235083D+01 0.371221 0.854767 Vib (Bot) 3 0.771046D+00 -0.112920 -0.260007 Vib (Bot) 4 0.771042D+00 -0.112922 -0.260012 Vib (Bot) 5 0.743309D+00 -0.128831 -0.296644 Vib (Bot) 6 0.743308D+00 -0.128831 -0.296645 Vib (Bot) 7 0.725396D+00 -0.139425 -0.321038 Vib (Bot) 8 0.651853D+00 -0.185850 -0.427936 Vib (Bot) 9 0.496178D+00 -0.304362 -0.700820 Vib (Bot) 10 0.412930D+00 -0.384124 -0.884478 Vib (Bot) 11 0.287555D+00 -0.541279 -1.246341 Vib (Bot) 12 0.287547D+00 -0.541291 -1.246370 Vib (V=0) 0.967974D+02 1.985864 4.572620 Vib (V=0) 1 0.290343D+01 0.462912 1.065894 Vib (V=0) 2 0.290341D+01 0.462908 1.065886 Vib (V=0) 3 0.141897D+01 0.151974 0.349934 Vib (V=0) 4 0.141897D+01 0.151973 0.349931 Vib (V=0) 5 0.139583D+01 0.144832 0.333488 Vib (V=0) 6 0.139583D+01 0.144832 0.333487 Vib (V=0) 7 0.138102D+01 0.140200 0.322823 Vib (V=0) 8 0.132153D+01 0.121077 0.278791 Vib (V=0) 9 0.120441D+01 0.080774 0.185989 Vib (V=0) 10 0.114847D+01 0.060119 0.138429 Vib (V=0) 11 0.107679D+01 0.032131 0.073985 Vib (V=0) 12 0.107679D+01 0.032130 0.073982 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.116059D+09 8.064679 18.569610 Rotational 0.150299D+06 5.176955 11.920380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 -0.000000000 -0.000000000 2 17 -0.000000000 0.000000000 -0.000202296 3 17 -0.000234526 0.000000000 -0.000000000 4 17 0.000234526 -0.000000000 -0.000000000 5 17 -0.000000000 -0.000175194 0.000101148 6 17 -0.000000000 0.000175194 0.000101148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234526 RMS 0.000113719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234526 RMS 0.000100602 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. ITU= 0 Eigenvalues --- 0.03687 0.04158 0.04655 0.09423 0.10614 Eigenvalues --- 0.11571 0.13179 0.15970 0.17876 0.18084 Eigenvalues --- 0.21027 0.28803 Angle between quadratic step and forces= 11.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.22D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91314 -0.00020 0.00000 -0.00096 -0.00096 3.91218 R2 4.11526 -0.00023 0.00000 -0.00168 -0.00168 4.11358 R3 4.11526 -0.00023 0.00000 -0.00168 -0.00168 4.11358 R4 3.91314 -0.00020 0.00000 -0.00096 -0.00096 3.91218 R5 3.91314 -0.00020 0.00000 -0.00096 -0.00096 3.91218 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 A5 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A6 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A8 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 A9 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D2 -1.57080 0.00000 0.00000 0.00000 -0.00000 -1.57080 D3 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D4 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D7 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-6.869649D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0707 -DE/DX = -0.0002 ! ! R2 R(1,3) 2.1777 -DE/DX = -0.0002 ! ! R3 R(1,4) 2.1777 -DE/DX = -0.0002 ! ! R4 R(1,5) 2.0707 -DE/DX = -0.0002 ! ! R5 R(1,6) 2.0707 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(2,1,5) 120.0 -DE/DX = 0.0 ! ! A4 A(2,1,6) 120.0 -DE/DX = 0.0 ! ! A5 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A6 A(3,1,6) 90.0 -DE/DX = 0.0 ! ! A7 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A8 A(4,1,6) 90.0 -DE/DX = 0.0 ! ! A9 A(5,1,6) 120.0 -DE/DX = 0.0 ! ! A10 L(3,1,4,2,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) 90.0 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -90.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -90.0 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) 90.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -90.0 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 90.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.752840D+02 0.111559D+02 0.124126D+02 aniso 0.118820D+02 0.176073D+01 0.195907D+01 xx 0.832053D+02 0.123298D+02 0.137187D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.713234D+02 0.105690D+02 0.117596D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.713232D+02 0.105690D+02 0.117596D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\Cl5P1\ZDANOVSKAIA\13-Feb-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\PCl5\\0,1\P,0.,0.,0.\Cl,0.,0.,2.0707464113\Cl,2.1777028716,0.,0.\ Cl,-2.1777028716,0.,0.\Cl,0.,1.793318997,-1.0353732057\Cl,0.,-1.793318 997,-1.0353732057\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-2642.35683 83\RMSD=7.475e-10\RMSF=1.137e-04\ZeroPoint=0.008312\Thermal=0.0164738\ ETot=-2642.3403646\HTot=-2642.3394204\GTot=-2642.3816319\Dipole=0.,0., 0.\DipoleDeriv=2.9333482,0.,0.,0.,2.1356863,0.,0.,0.,2.1356541,-0.3254 189,0.,0.,0.,-0.1148334,0.,0.,0.,-0.9086339,-0.9785951,0.,-0.0000275,0 .,-0.3002101,0.,-0.000002,0.,-0.3002095,-0.9785951,0.,0.0000274,0.,-0. 3002101,0.,0.000002,0.,-0.3002095,-0.3253942,0.,0.,0.,-0.7102001,0.343 7369,0.,0.3437428,-0.3132921,-0.3253942,0.,0.,0.,-0.7102001,-0.3437369 ,0.,-0.3437428,-0.3132921\Polar=83.2052795,0.,71.3233986,0.,0.,71.3232 197\Quadrupole=-4.0420431,2.0210216,2.0210216,0.,0.,0.\PG=D03H [O(P1), C3(Cl1.Cl1),3C2(Cl1)]\NImag=0\\0.16867555,0.,0.26295889,0.,0.,0.262945 52,-0.02141928,0.,0.,0.05235823,0.,-0.02550377,0.,0.,0.00984681,0.,0., -0.11812626,0.,0.,0.15202499,-0.05221480,0.,-0.00000462,-0.01746054,0. ,0.01465852,0.10939795,0.,-0.02375066,0.,0.,0.00610002,0.,0.,0.0352958 8,0.00000027,0.,-0.02374985,0.02396400,0.,-0.01453570,-0.00000058,0.,0 .03529643,-0.05221480,0.,0.00000461,-0.01746054,0.,-0.01465852,-0.0047 9666,0.,-0.00000027,0.10939795,0.,-0.02375066,0.,0.,0.00610002,0.,0.,0 .00110720,0.,0.,0.03529588,-0.00000027,0.,-0.02374985,-0.02396400,0.,- 0.01453570,0.00000027,0.,0.00110702,0.00000058,0.,0.03529643,-0.021416 31,0.,0.,0.00199106,0.,0.,-0.01746176,0.02075308,-0.01198185,-0.017461 76,-0.02075308,0.01198185,0.05235823,0.,-0.09497377,0.04010871,0.,0.00 172860,0.00251807,0.01269223,-0.00937650,0.00893540,-0.01269223,-0.009 37650,0.00893540,0.,0.11648044,0.,0.04010945,-0.04865959,0.,0.00465678 ,-0.00241380,-0.00732803,0.00893535,0.00094107,0.00732803,0.00893535,0 .00094107,0.,-0.06156496,0.04539136,-0.02141631,0.,0.,0.00199106,0.,0. ,-0.01746176,-0.02075308,-0.01198185,-0.01746176,0.02075308,0.01198185 ,0.00199106,0.,0.,0.05235823,0.,-0.09497377,-0.04010871,0.,0.00172860, -0.00251807,-0.01269223,-0.00937650,-0.00893540,0.01269223,-0.00937650 ,-0.00893540,0.,-0.00448500,-0.00106936,0.,0.11648044,0.,-0.04010945,- 0.04865959,0.,-0.00465678,-0.00241380,-0.00732803,-0.00893535,0.000941 07,0.00732803,-0.00893535,0.00094107,0.,0.00106936,0.00379980,0.,0.061 56496,0.04539135\\0.,0.,0.,0.,0.,0.00020230,0.00023453,0.,0.,-0.000234 53,0.,0.,0.,0.00017519,-0.00010115,0.,-0.00017519,-0.00010115\\\@ The archive entry for this job was punched. SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 13 08:31:00 2020.