Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/416714/Gau-24056.inp" -scrdir="/scratch/webmo-13362/416714/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24057. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 24-Sep-2019 ****************************************** %NProcShared=2 Will use up to 2 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; ------- CHFClBr ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 F 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Br 1 B4 2 A3 3 D2 0 Variables: B1 1.09 B2 1.49 B3 1.76 B4 1.91 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.49 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.91 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 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= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090000 3 9 0 1.404785 0.000000 -0.496667 4 17 0 -0.829672 -1.437034 -0.586667 5 35 0 -0.900383 1.559508 -0.636667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090000 0.000000 3 F 1.490000 2.119182 0.000000 4 Cl 1.760000 2.358948 2.658189 0.000000 5 Br 1.910000 2.494821 2.786659 2.997794 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561171 0.432682 0.451997 2 1 0 0.618084 0.548430 1.534338 3 9 0 0.826824 1.744635 -0.202456 4 17 0 1.762060 -0.740408 -0.076514 5 35 0 -1.182330 -0.178837 -0.032099 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7495901 2.0935574 1.5911563 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 319.7325077822 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.53D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=7328495. 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. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3170.41896158 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93470-101.57484 -61.89762 -56.41861 -56.41450 Alpha occ. eigenvalues -- -56.41438 -24.70925 -10.39049 -9.49261 -8.61017 Alpha occ. eigenvalues -- -7.25694 -7.24648 -7.24609 -6.56489 -6.55103 Alpha occ. eigenvalues -- -6.55063 -2.68049 -2.67661 -2.67630 -2.66523 Alpha occ. eigenvalues -- -2.66523 -1.18676 -0.90551 -0.80972 -0.66669 Alpha occ. eigenvalues -- -0.52942 -0.50038 -0.48110 -0.39423 -0.38907 Alpha occ. eigenvalues -- -0.35009 -0.33595 -0.31159 -0.30230 Alpha virt. eigenvalues -- -0.03677 0.01478 0.03270 0.09456 0.24282 Alpha virt. eigenvalues -- 0.34694 0.37640 0.40456 0.41927 0.42211 Alpha virt. eigenvalues -- 0.43327 0.44730 0.46486 0.46919 0.49167 Alpha virt. eigenvalues -- 0.50617 0.57235 0.60630 0.69229 0.76193 Alpha virt. eigenvalues -- 0.80948 0.84226 0.88310 0.92231 0.97437 Alpha virt. eigenvalues -- 1.01512 1.12136 1.24849 1.29001 1.34970 Alpha virt. eigenvalues -- 1.52736 1.52832 1.58580 1.79176 1.86153 Alpha virt. eigenvalues -- 1.86943 1.87456 2.03647 2.11122 2.27310 Alpha virt. eigenvalues -- 2.29213 2.89589 3.95529 4.13848 4.29400 Alpha virt. eigenvalues -- 8.57970 72.79760 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.900162 0.350164 0.199687 0.240675 0.264988 2 H 0.350164 0.543191 -0.026131 -0.054960 -0.049730 3 F 0.199687 -0.026131 9.172422 -0.030598 -0.028556 4 Cl 0.240675 -0.054960 -0.030598 16.887676 -0.079131 5 Br 0.264988 -0.049730 -0.028556 -0.079131 34.923733 Mulliken charges: 1 1 C 0.044324 2 H 0.237466 3 F -0.286824 4 Cl 0.036339 5 Br -0.031305 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281790 3 F -0.286824 4 Cl 0.036339 5 Br -0.031305 Electronic spatial extent (au): = 639.9282 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2679 Y= -0.5550 Z= 1.4076 Tot= 1.5366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8935 YY= -43.2445 ZZ= -39.4176 XY= -0.3117 XZ= 1.2970 YZ= 1.3750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2917 YY= -2.0593 ZZ= 1.7676 XY= -0.3117 XZ= 1.2970 YZ= 1.3750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.9471 YYY= 0.0865 ZZZ= 0.8014 XYY= -8.5142 XXY= -2.5910 XXZ= -2.8010 XZZ= -6.5170 YZZ= 2.8677 YYZ= -0.7702 XYZ= 1.0609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8625 YYYY= -182.6197 ZZZZ= -53.6895 XXXY= 10.1672 XXXZ= 0.0748 YYYX= 6.8425 YYYZ= -1.0668 ZZZX= 2.1017 ZZZY= -0.2686 XXYY= -101.3349 XXZZ= -85.2265 YYZZ= -38.8904 XXYZ= 2.6009 YYXZ= -0.8439 ZZXY= 5.0197 N-N= 3.197325077822D+02 E-N=-8.194046987772D+03 KE= 3.152286070745D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051314244 -0.004960776 -0.018258895 2 1 0.005798612 0.000630413 -0.003493596 3 9 -0.061950856 -0.000107026 0.023338860 4 17 0.004081705 -0.007563856 -0.000004424 5 35 0.000756296 0.012001245 -0.001581945 ------------------------------------------------------------------- Cartesian Forces: Max 0.061950856 RMS 0.022569853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066187442 RMS 0.018745569 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.34813 R2 0.00000 0.33450 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.17771 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00238 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05446 0.07237 0.10111 0.17771 0.21240 Eigenvalues --- 0.23513 0.29539 0.33450 0.34813 RFO step: Lambda=-1.55503013D-02 EMin= 5.44572025D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07394678 RMS(Int)= 0.00129165 Iteration 2 RMS(Cart)= 0.00105458 RMS(Int)= 0.00072690 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00072690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00349 0.00000 -0.00961 -0.00961 2.05020 R2 2.81569 -0.06619 0.00000 -0.18908 -0.18908 2.62661 R3 3.32592 0.00425 0.00000 0.01368 0.01368 3.33960 R4 3.60938 0.00997 0.00000 0.05159 0.05159 3.66096 A1 1.91063 -0.00023 0.00000 -0.04402 -0.04434 1.86629 A2 1.91063 -0.00298 0.00000 0.00873 0.00699 1.91762 A3 1.91063 -0.00174 0.00000 0.00405 0.00267 1.91331 A4 1.91063 -0.00543 0.00000 -0.02375 -0.02340 1.88724 A5 1.91063 -0.00565 0.00000 -0.02217 -0.02233 1.88830 A6 1.91063 0.01603 0.00000 0.07715 0.07622 1.98686 D1 -2.09440 0.00543 0.00000 0.06310 0.06334 -2.03105 D2 2.09440 -0.00480 0.00000 -0.06500 -0.06508 2.02931 D3 -2.09440 -0.00510 0.00000 -0.06042 -0.06126 -2.15565 D4 2.09440 -0.00030 0.00000 0.00459 0.00383 2.09822 Item Value Threshold Converged? Maximum Force 0.066187 0.000450 NO RMS Force 0.018746 0.000300 NO Maximum Displacement 0.189416 0.001800 NO RMS Displacement 0.073965 0.001200 NO Predicted change in Energy=-8.256062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009083 -0.004205 -0.013694 2 1 0 0.031469 -0.001277 1.070461 3 9 0 1.304551 -0.001937 -0.467895 4 17 0 -0.784833 -1.486972 -0.581800 5 35 0 -0.867372 1.616865 -0.637072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084917 0.000000 3 F 1.389942 1.996816 0.000000 4 Cl 1.767238 2.367193 2.565897 0.000000 5 Br 1.937299 2.518327 2.714109 3.105426 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.565422 0.428457 0.426490 2 1 0 0.626151 0.608609 1.494619 3 9 0 0.777005 1.649668 -0.202648 4 17 0 1.852069 -0.676400 -0.070462 5 35 0 -1.214197 -0.186502 -0.029482 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4444591 1.9673652 1.5574456 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 319.2906161167 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416714/Gau-24057.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999932 0.004427 -0.000309 -0.010776 Ang= 1.34 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=7328495. 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) = -3170.42871270 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032907231 -0.002488420 -0.005809146 2 1 -0.005298239 0.001185261 0.001639139 3 9 -0.020165803 0.000931892 0.005251404 4 17 -0.004177248 -0.001433128 -0.000738509 5 35 -0.003265941 0.001804395 -0.000342887 ------------------------------------------------------------------- Cartesian Forces: Max 0.032907231 RMS 0.010405707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020773023 RMS 0.006083601 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.75D-03 DEPred=-8.26D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3231D-01 Trust test= 1.18D+00 RLast= 2.44D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34931 R2 0.00348 0.22566 R3 0.00054 0.01395 0.29435 R4 -0.00063 0.01461 -0.00200 0.17577 A1 -0.00080 -0.02320 0.00180 0.00331 0.15690 A2 0.00185 0.01950 -0.00063 -0.00293 0.00121 A3 -0.00009 0.00015 -0.00008 -0.00001 0.00013 A4 0.00172 0.00276 0.00101 -0.00060 -0.00156 A5 0.00153 0.00162 0.00099 -0.00042 -0.00153 A6 -0.00355 0.00977 -0.00371 -0.00090 0.00594 D1 -0.00373 -0.03396 0.00071 0.00517 -0.00151 D2 0.00259 0.02346 -0.00048 -0.00357 0.00103 D3 0.00325 0.02959 -0.00061 -0.00450 0.00131 D4 0.00066 0.00613 -0.00013 -0.00093 0.00028 A2 A3 A4 A5 A6 A2 0.16121 A3 -0.00018 0.16001 A4 0.00294 -0.00012 0.25243 A5 0.00272 -0.00010 0.00215 0.25190 A6 -0.00791 0.00019 -0.00474 -0.00408 0.25719 D1 -0.00308 0.00035 -0.00582 -0.00535 0.01505 D2 0.00215 -0.00024 0.00404 0.00371 -0.01042 D3 0.00269 -0.00031 0.00508 0.00466 -0.01312 D4 0.00054 -0.00006 0.00104 0.00096 -0.00270 D1 D2 D3 D4 D1 0.00962 D2 -0.00504 0.00581 D3 -0.00632 0.00440 0.00781 D4 -0.00128 0.00089 0.00111 0.00252 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06006 0.06748 0.10884 0.17265 0.21396 Eigenvalues --- 0.22818 0.25879 0.29781 0.34989 RFO step: Lambda=-2.72366940D-03 EMin= 6.00587155D-02 Quartic linear search produced a step of 0.19570. Iteration 1 RMS(Cart)= 0.02319067 RMS(Int)= 0.00115711 Iteration 2 RMS(Cart)= 0.00086895 RMS(Int)= 0.00082225 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00082225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05020 0.00144 -0.00188 0.00530 0.00342 2.05362 R2 2.62661 -0.02077 -0.03700 -0.06575 -0.10276 2.52385 R3 3.33960 0.00327 0.00268 0.01248 0.01516 3.35476 R4 3.66096 0.00307 0.01010 0.01633 0.02643 3.68739 A1 1.86629 0.00185 -0.00868 0.06755 0.05914 1.92543 A2 1.91762 0.00104 0.00137 -0.02005 -0.02081 1.89681 A3 1.91331 -0.00221 0.00052 -0.03830 -0.03895 1.87436 A4 1.88724 0.00229 -0.00458 0.02556 0.02120 1.90843 A5 1.88830 0.00144 -0.00437 0.01225 0.00795 1.89625 A6 1.98686 -0.00397 0.01492 -0.03829 -0.02440 1.96245 D1 -2.03105 -0.00407 0.01240 -0.08424 -0.07165 -2.10270 D2 2.02931 0.00181 -0.01274 0.06662 0.05329 2.08260 D3 -2.15565 0.00319 -0.01199 0.08316 0.06993 -2.08572 D4 2.09822 0.00138 0.00075 0.01654 0.01664 2.11486 Item Value Threshold Converged? Maximum Force 0.020773 0.000450 NO RMS Force 0.006084 0.000300 NO Maximum Displacement 0.069077 0.001800 NO RMS Displacement 0.023322 0.001200 NO Predicted change in Energy=-1.645135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027470 -0.009533 -0.018773 2 1 0 0.015332 0.003364 1.067811 3 9 0 1.284943 -0.000112 -0.468670 4 17 0 -0.786504 -1.484372 -0.578992 5 35 0 -0.866511 1.613127 -0.631376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086728 0.000000 3 F 1.335565 1.993163 0.000000 4 Cl 1.775261 2.359716 2.550704 0.000000 5 Br 1.951284 2.501244 2.694025 3.098975 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574131 0.463195 0.413631 2 1 0 0.614243 0.595241 1.491562 3 9 0 0.767546 1.631348 -0.204221 4 17 0 1.848903 -0.674751 -0.067603 5 35 0 -1.211380 -0.188165 -0.028174 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5244537 1.9771011 1.5667912 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 320.4971416241 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416714/Gau-24057.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002618 -0.000185 -0.000694 Ang= 0.31 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=7328495. 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) = -3170.43017414 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001871683 0.000047253 0.004200601 2 1 -0.000987113 0.000265408 0.000830679 3 9 0.009163931 -0.000200489 -0.002733329 4 17 -0.003149802 -0.003026071 -0.001304644 5 35 -0.003155333 0.002913900 -0.000993307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009163931 RMS 0.003210278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009547430 RMS 0.003205448 Search for a local minimum. Step number 3 out of a maximum of 24 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= -1.46D-03 DEPred=-1.65D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4853D-01 5.2986D-01 Trust test= 8.88D-01 RLast= 1.77D-01 DXMaxT set to 5.30D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34910 R2 0.01037 0.37720 R3 0.00027 0.04841 0.29269 R4 -0.00089 0.04355 -0.00442 0.17259 A1 -0.00256 0.04933 -0.00619 -0.00576 0.12783 A2 0.00242 -0.01966 0.00284 0.00136 0.01431 A3 0.00091 -0.03450 0.00450 0.00503 0.01601 A4 0.00084 0.03698 -0.00197 -0.00394 -0.01361 A5 0.00134 0.03031 0.00092 -0.00099 -0.00522 A6 -0.00239 -0.05477 -0.00095 0.00261 0.02139 D1 -0.00360 0.01064 -0.00062 0.00251 -0.00914 D2 0.00264 0.00319 0.00093 -0.00155 0.00650 D3 0.00328 0.00154 0.00104 -0.00201 0.00814 D4 0.00064 -0.00166 0.00011 -0.00046 0.00164 A2 A3 A4 A5 A6 A2 0.15521 A3 -0.00743 0.15141 A4 0.00805 0.00653 0.24724 A5 0.00385 0.00220 0.00071 0.25247 A6 -0.01380 -0.00865 0.00194 -0.00327 0.24957 D1 0.00040 0.00490 -0.00811 -0.00447 0.01577 D2 -0.00050 -0.00333 0.00590 0.00381 -0.01204 D3 -0.00058 -0.00420 0.00735 0.00462 -0.01488 D4 -0.00008 -0.00087 0.00145 0.00081 -0.00284 D1 D2 D3 D4 D1 0.00833 D2 -0.00339 0.00450 D3 -0.00443 0.00279 0.00587 D4 -0.00104 0.00059 0.00077 0.00248 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05548 0.06740 0.10369 0.16388 0.21411 Eigenvalues --- 0.24268 0.28042 0.34782 0.42265 RFO step: Lambda=-3.27711498D-04 EMin= 5.54762223D-02 Quartic linear search produced a step of -0.12198. Iteration 1 RMS(Cart)= 0.01049519 RMS(Int)= 0.00006951 Iteration 2 RMS(Cart)= 0.00005024 RMS(Int)= 0.00005358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 0.00084 -0.00042 0.00214 0.00172 2.05534 R2 2.52385 0.00955 0.01253 0.00448 0.01702 2.54087 R3 3.35476 0.00437 -0.00185 0.01453 0.01268 3.36743 R4 3.68739 0.00418 -0.00322 0.02474 0.02152 3.70891 A1 1.92543 -0.00021 -0.00721 0.01081 0.00358 1.92901 A2 1.89681 0.00059 0.00254 -0.00605 -0.00337 1.89344 A3 1.87436 -0.00070 0.00475 -0.01202 -0.00720 1.86716 A4 1.90843 0.00081 -0.00259 0.00848 0.00589 1.91432 A5 1.89625 0.00208 -0.00097 0.00912 0.00814 1.90439 A6 1.96245 -0.00260 0.00298 -0.01030 -0.00725 1.95520 D1 -2.10270 -0.00059 0.00874 -0.01458 -0.00585 -2.10855 D2 2.08260 0.00050 -0.00650 0.01110 0.00465 2.08724 D3 -2.08572 0.00127 -0.00853 0.02141 0.01296 -2.07277 D4 2.11486 0.00077 -0.00203 0.01030 0.00831 2.12317 Item Value Threshold Converged? Maximum Force 0.009547 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.027817 0.001800 NO RMS Displacement 0.010509 0.001200 NO Predicted change in Energy=-1.888159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032261 -0.010458 -0.019354 2 1 0 0.012743 0.004369 1.068009 3 9 0 1.299663 -0.002578 -0.468242 4 17 0 -0.793574 -1.486932 -0.579208 5 35 0 -0.876362 1.618074 -0.631205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 F 1.344571 2.004066 0.000000 4 Cl 1.781970 2.363779 2.568514 0.000000 5 Br 1.962670 2.506368 2.718117 3.106544 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579946 0.468606 0.412721 2 1 0 0.616788 0.592127 1.492696 3 9 0 0.782128 1.646355 -0.203637 4 17 0 1.849536 -0.685894 -0.067575 5 35 0 -1.216507 -0.187450 -0.028215 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4013118 1.9650773 1.5520035 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8557787649 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416714/Gau-24057.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000173 0.000035 0.001701 Ang= -0.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=7328495. 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) = -3170.43037357 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671301 0.000356104 0.001222863 2 1 0.000047759 0.000211247 -0.000158261 3 9 0.000140189 -0.000090665 -0.000197680 4 17 -0.000542626 -0.000277016 -0.000635119 5 35 -0.000316623 -0.000199671 -0.000231803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222863 RMS 0.000460446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180907 RMS 0.000435817 Search for a local minimum. Step number 4 out of a maximum of 24 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= -1.99D-04 DEPred=-1.89D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 8.9111D-01 1.1378D-01 Trust test= 1.06D+00 RLast= 3.79D-02 DXMaxT set to 5.30D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35026 R2 0.01482 0.39305 R3 0.00081 0.03918 0.27953 R4 0.00144 0.04537 -0.00989 0.17577 A1 -0.00673 0.02665 -0.01237 -0.00852 0.11297 A2 0.00493 -0.00608 0.00648 0.00315 0.01881 A3 0.00230 -0.02356 0.01013 0.00724 0.02377 A4 -0.00259 0.01132 -0.01994 -0.01948 -0.02448 A5 -0.00003 0.01510 -0.01338 -0.01177 -0.01346 A6 0.00106 -0.02865 0.01780 0.01723 0.04281 D1 -0.00555 0.00426 0.00340 0.00782 -0.00938 D2 0.00364 0.00599 -0.00212 -0.00511 0.00576 D3 0.00779 0.02475 0.00925 0.00715 0.00724 D4 0.00415 0.01876 0.01137 0.01226 0.00149 A2 A3 A4 A5 A6 A2 0.15477 A3 -0.01035 0.14684 A4 0.01322 0.01556 0.23408 A5 0.00838 0.00911 -0.01203 0.24117 A6 -0.02410 -0.02202 0.02042 0.01198 0.22257 D1 -0.00204 0.00422 -0.00846 -0.00432 0.02072 D2 0.00131 -0.00239 0.00524 0.00304 -0.01367 D3 0.00188 -0.00632 0.00889 0.00895 -0.02129 D4 0.00057 -0.00393 0.00365 0.00591 -0.00761 D1 D2 D3 D4 D1 0.01248 D2 -0.00590 0.00596 D3 -0.00932 0.00591 0.01451 D4 -0.00342 0.00225 0.00630 0.00635 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05170 0.07061 0.10112 0.16048 0.21449 Eigenvalues --- 0.23670 0.28224 0.34724 0.42171 RFO step: Lambda=-1.40957595D-05 EMin= 5.17039208D-02 Quartic linear search produced a step of 0.06059. Iteration 1 RMS(Cart)= 0.00348496 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 -0.00016 0.00010 -0.00058 -0.00047 2.05487 R2 2.54087 0.00020 0.00103 -0.00123 -0.00020 2.54067 R3 3.36743 0.00068 0.00077 0.00246 0.00323 3.37066 R4 3.70891 0.00005 0.00130 0.00055 0.00185 3.71076 A1 1.92901 -0.00010 0.00022 0.00174 0.00196 1.93097 A2 1.89344 0.00054 -0.00020 0.00423 0.00402 1.89746 A3 1.86716 0.00018 -0.00044 0.00086 0.00042 1.86758 A4 1.91432 0.00019 0.00036 -0.00095 -0.00060 1.91372 A5 1.90439 0.00038 0.00049 0.00014 0.00063 1.90502 A6 1.95520 -0.00118 -0.00044 -0.00590 -0.00635 1.94886 D1 -2.10855 -0.00032 -0.00035 -0.00416 -0.00452 -2.11307 D2 2.08724 0.00018 0.00028 0.00264 0.00292 2.09017 D3 -2.07277 -0.00010 0.00079 -0.00233 -0.00155 -2.07432 D4 2.12317 -0.00028 0.00050 -0.00498 -0.00447 2.11870 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.005777 0.001800 NO RMS Displacement 0.003490 0.001200 NO Predicted change in Energy=-7.661063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033981 -0.010610 -0.017035 2 1 0 0.014317 0.005825 1.070053 3 9 0 1.300465 -0.003346 -0.468205 4 17 0 -0.795599 -1.484998 -0.582266 5 35 0 -0.878433 1.615604 -0.632548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087390 0.000000 3 F 1.344466 2.005119 0.000000 4 Cl 1.783678 2.368264 2.569394 0.000000 5 Br 1.963652 2.507437 2.719487 3.102115 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580379 0.472213 0.415153 2 1 0 0.615449 0.597736 1.494704 3 9 0 0.784373 1.647333 -0.205387 4 17 0 1.845790 -0.688511 -0.067507 5 35 0 -1.215300 -0.187209 -0.028272 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3794312 1.9696715 1.5539866 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8921876012 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416714/Gau-24057.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 0.000016 0.000454 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43038077 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014924 0.000297331 -0.000182807 2 1 0.000081715 -0.000077407 -0.000021701 3 9 -0.000008591 -0.000056924 0.000142988 4 17 -0.000051400 -0.000096586 0.000017642 5 35 -0.000006801 -0.000066413 0.000043878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297331 RMS 0.000108815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136418 RMS 0.000069757 Search for a local minimum. Step number 5 out of a maximum of 24 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= -7.20D-06 DEPred=-7.66D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.9111D-01 3.3757D-02 Trust test= 9.40D-01 RLast= 1.13D-02 DXMaxT set to 5.30D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34992 R2 0.01449 0.38898 R3 0.00288 0.03700 0.27002 R4 0.00182 0.04683 -0.00671 0.18148 A1 -0.00783 0.02112 -0.01011 -0.00424 0.10789 A2 0.00790 -0.01294 -0.01227 -0.00040 0.01860 A3 0.00351 -0.02575 0.00226 0.00393 0.02484 A4 -0.00554 0.03010 0.00386 -0.01267 -0.02645 A5 -0.00081 0.02418 -0.00509 -0.00849 -0.01408 A6 -0.00160 -0.01935 0.03864 0.01578 0.05114 D1 -0.00545 -0.00731 -0.00314 0.00662 -0.00866 D2 0.00390 0.01035 -0.00167 -0.00583 0.00521 D3 0.01012 0.01279 -0.00815 0.00116 0.00625 D4 0.00622 0.00244 -0.00648 0.00700 0.00104 A2 A3 A4 A5 A6 A2 0.13189 A3 -0.01791 0.14447 A4 0.03655 0.02130 0.23381 A5 0.01459 0.00984 -0.00489 0.24724 A6 0.00740 -0.01221 -0.02191 -0.00310 0.17437 D1 -0.00770 0.00404 -0.02133 -0.01316 0.03794 D2 0.00199 -0.00267 0.01189 0.00685 -0.01811 D3 -0.01365 -0.00981 0.01230 0.00581 0.00793 D4 -0.01563 -0.00714 0.00041 -0.00104 0.02604 D1 D2 D3 D4 D1 0.02615 D2 -0.01190 0.00859 D3 -0.00465 0.00340 0.01187 D4 0.00725 -0.00289 0.00617 0.01136 ITU= 1 1 1 1 0 Eigenvalues --- 0.05291 0.07913 0.10543 0.15810 0.20694 Eigenvalues --- 0.22388 0.28460 0.34654 0.41645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.69216480D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87808 0.12192 Iteration 1 RMS(Cart)= 0.00051567 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00002 0.00006 -0.00013 -0.00007 2.05480 R2 2.54067 -0.00006 0.00002 -0.00014 -0.00012 2.54055 R3 3.37066 0.00010 -0.00039 0.00076 0.00036 3.37103 R4 3.71076 -0.00007 -0.00023 -0.00017 -0.00040 3.71037 A1 1.93097 -0.00008 -0.00024 -0.00075 -0.00099 1.92998 A2 1.89746 -0.00005 -0.00049 -0.00006 -0.00055 1.89691 A3 1.86758 0.00003 -0.00005 0.00045 0.00040 1.86798 A4 1.91372 -0.00001 0.00007 0.00015 0.00022 1.91394 A5 1.90502 0.00012 -0.00008 0.00096 0.00088 1.90590 A6 1.94886 -0.00002 0.00077 -0.00076 0.00001 1.94887 D1 -2.11307 0.00014 0.00055 0.00086 0.00141 -2.11165 D2 2.09017 -0.00001 -0.00036 -0.00011 -0.00047 2.08970 D3 -2.07432 0.00005 0.00019 0.00023 0.00041 -2.07390 D4 2.11870 0.00006 0.00054 0.00034 0.00088 2.11958 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-2.846299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3445 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7837 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.9637 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.6364 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.7165 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.0045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6482 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1498 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 111.6612 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -121.0699 -DE/DX = 0.0001 ! ! D2 D(2,1,5,3) 119.7577 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8495 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 121.3928 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033981 -0.010610 -0.017035 2 1 0 0.014317 0.005825 1.070053 3 9 0 1.300465 -0.003346 -0.468205 4 17 0 -0.795599 -1.484998 -0.582266 5 35 0 -0.878433 1.615604 -0.632548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087390 0.000000 3 F 1.344466 2.005119 0.000000 4 Cl 1.783678 2.368264 2.569394 0.000000 5 Br 1.963652 2.507437 2.719487 3.102115 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580379 0.472213 0.415153 2 1 0 0.615449 0.597736 1.494704 3 9 0 0.784373 1.647333 -0.205387 4 17 0 1.845790 -0.688511 -0.067507 5 35 0 -1.215300 -0.187209 -0.028272 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3794312 1.9696715 1.5539866 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92571-101.56889 -61.88864 -56.40958 -56.40558 Alpha occ. eigenvalues -- -56.40552 -24.74203 -10.39179 -9.48660 -8.60099 Alpha occ. eigenvalues -- -7.25080 -7.24044 -7.24026 -6.55548 -6.54190 Alpha occ. eigenvalues -- -6.54171 -2.67105 -2.66728 -2.66713 -2.65629 Alpha occ. eigenvalues -- -2.65628 -1.26114 -0.89063 -0.79946 -0.67656 Alpha occ. eigenvalues -- -0.56491 -0.52227 -0.51064 -0.40698 -0.39263 Alpha occ. eigenvalues -- -0.34606 -0.33004 -0.30515 -0.29905 Alpha virt. eigenvalues -- -0.04393 0.01429 0.09250 0.10879 0.24635 Alpha virt. eigenvalues -- 0.34996 0.38009 0.41584 0.42394 0.42770 Alpha virt. eigenvalues -- 0.44275 0.45389 0.46892 0.47340 0.49427 Alpha virt. eigenvalues -- 0.50995 0.56793 0.60009 0.70892 0.74600 Alpha virt. eigenvalues -- 0.81358 0.84597 0.88198 0.91025 0.97113 Alpha virt. eigenvalues -- 1.00198 1.11232 1.23961 1.29129 1.34660 Alpha virt. eigenvalues -- 1.50139 1.51957 1.55174 1.77637 1.81791 Alpha virt. eigenvalues -- 1.90439 2.01293 2.05673 2.14409 2.40416 Alpha virt. eigenvalues -- 2.42297 2.97753 4.04051 4.23018 4.29569 Alpha virt. eigenvalues -- 8.58496 72.72131 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.847111 0.353728 0.229636 0.246789 0.261803 2 H 0.353728 0.561850 -0.032267 -0.057007 -0.051401 3 F 0.229636 -0.032267 9.099501 -0.038628 -0.035079 4 Cl 0.246789 -0.057007 -0.038628 16.907736 -0.065599 5 Br 0.261803 -0.051401 -0.035079 -0.065599 34.959851 Mulliken charges: 1 1 C 0.060933 2 H 0.225096 3 F -0.223164 4 Cl 0.006710 5 Br -0.069576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286029 3 F -0.223164 4 Cl 0.006710 5 Br -0.069576 Electronic spatial extent (au): = 651.3704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= 0.1919 Z= 1.2722 Tot= 1.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3557 YY= -42.2665 ZZ= -39.8033 XY= 0.3462 XZ= 1.1421 YZ= 1.2692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2138 YY= -1.1247 ZZ= 1.3385 XY= 0.3462 XZ= 1.1421 YZ= 1.2692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7362 YYY= 2.2661 ZZZ= 0.4201 XYY= -7.9320 XXY= -1.9825 XXZ= -2.6008 XZZ= -6.9018 YZZ= 2.9048 YYZ= -0.6295 XYZ= 0.9613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7833 YYYY= -165.6118 ZZZZ= -53.6719 XXXY= 10.3949 XXXZ= -0.3681 YYYX= 8.9580 YYYZ= -1.1731 ZZZX= 1.6508 ZZZY= -0.4564 XXYY= -103.7205 XXZZ= -90.8888 YYZZ= -36.2608 XXYZ= 2.3506 YYXZ= -0.6384 ZZXY= 5.1168 N-N= 3.188921876012D+02 E-N=-8.192479766729D+03 KE= 3.152433497920D+03 B after Tr= -0.005500 -0.023340 -0.015432 Rot= 0.999988 0.001105 -0.004163 -0.002186 Ang= 0.55 deg. Final structure in terms of initial Z-matrix: C H,1,B1 F,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Br,1,B4,2,A3,3,D2,0 Variables: B1=1.08738994 B2=1.3444665 B3=1.78367764 B4=1.9636519 A1=110.63636584 A2=108.71649824 A3=107.00446807 D1=120.46099171 D2=-118.79818646 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1H1Br1Cl1F1\JZHOU\24-Sep-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHFClBr\\0,1\C,0.0 33980838,-0.0106103538,-0.0170347296\H,0.0143167594,0.0058250437,1.070 0531651\F,1.3004652393,-0.0033463597,-0.4682050576\Cl,-0.7955985036,-1 .4849977035,-0.5822656427\Br,-0.8784334524,1.6156038604,-0.6325477353\ \Version=ES64L-G16RevC.01\State=1-A\HF=-3170.4303808\RMSD=3.128e-09\RM SF=1.088e-04\Dipole=0.0051754,0.0245124,0.5055673\Quadrupole=-0.981371 4,-0.3113372,1.2927086,-0.2490907,0.8178229,-0.6623485\PG=C01 [X(C1H1B r1Cl1F1)]\\@ The archive entry for this job was punched. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 1 minutes 22.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:06:09 2019. 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-13362/416714/Gau-24057.chk" ------- CHFClBr ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.033980838,-0.0106103538,-0.0170347296 H,0,0.0143167594,0.0058250437,1.0700531651 F,0,1.3004652393,-0.0033463597,-0.4682050576 Cl,0,-0.7955985036,-1.4849977035,-0.5822656427 Br,0,-0.8784334524,1.6156038604,-0.6325477353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3445 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7837 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9637 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.6364 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7165 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.0045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6482 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.1498 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.6612 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -121.0699 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 119.7577 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.8495 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 121.3928 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033981 -0.010610 -0.017035 2 1 0 0.014317 0.005825 1.070053 3 9 0 1.300465 -0.003346 -0.468205 4 17 0 -0.795599 -1.484998 -0.582266 5 35 0 -0.878433 1.615604 -0.632548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087390 0.000000 3 F 1.344466 2.005119 0.000000 4 Cl 1.783678 2.368264 2.569394 0.000000 5 Br 1.963652 2.507437 2.719487 3.102115 0.000000 Stoichiometry CHBrClF Framework group C1[X(CHBrClF)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580379 0.472213 0.415153 2 1 0 0.615449 0.597736 1.494704 3 9 0 0.784373 1.647333 -0.205387 4 17 0 1.845790 -0.688511 -0.067507 5 35 0 -1.215300 -0.187209 -0.028272 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3794312 1.9696715 1.5539866 Standard basis: 6-31G(d) (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 195 primitive gaussians, 81 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 318.8921876012 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.54D-04 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "/scratch/webmo-13362/416714/Gau-24057.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7328495. 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) = -3170.43038077 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 81 NOA= 34 NOB= 34 NVA= 47 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.19667539D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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 canonical form, NReq=7326228. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.88D-15 5.56D-09 XBig12= 4.72D+01 3.50D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.88D-15 5.56D-09 XBig12= 5.13D+00 5.75D-01. 15 vectors produced by pass 2 Test12= 8.88D-15 5.56D-09 XBig12= 1.19D-01 9.34D-02. 15 vectors produced by pass 3 Test12= 8.88D-15 5.56D-09 XBig12= 7.82D-04 7.59D-03. 15 vectors produced by pass 4 Test12= 8.88D-15 5.56D-09 XBig12= 2.36D-06 3.63D-04. 15 vectors produced by pass 5 Test12= 8.88D-15 5.56D-09 XBig12= 4.10D-09 1.65D-05. 4 vectors produced by pass 6 Test12= 8.88D-15 5.56D-09 XBig12= 5.20D-12 4.66D-07. 1 vectors produced by pass 7 Test12= 8.88D-15 5.56D-09 XBig12= 5.36D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 37.64 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92571-101.56889 -61.88864 -56.40958 -56.40558 Alpha occ. eigenvalues -- -56.40552 -24.74203 -10.39179 -9.48660 -8.60099 Alpha occ. eigenvalues -- -7.25080 -7.24044 -7.24026 -6.55548 -6.54190 Alpha occ. eigenvalues -- -6.54171 -2.67105 -2.66728 -2.66713 -2.65629 Alpha occ. eigenvalues -- -2.65628 -1.26114 -0.89063 -0.79946 -0.67656 Alpha occ. eigenvalues -- -0.56491 -0.52227 -0.51064 -0.40698 -0.39263 Alpha occ. eigenvalues -- -0.34606 -0.33004 -0.30515 -0.29905 Alpha virt. eigenvalues -- -0.04393 0.01429 0.09250 0.10879 0.24635 Alpha virt. eigenvalues -- 0.34996 0.38009 0.41584 0.42394 0.42770 Alpha virt. eigenvalues -- 0.44275 0.45389 0.46892 0.47340 0.49427 Alpha virt. eigenvalues -- 0.50995 0.56793 0.60009 0.70892 0.74600 Alpha virt. eigenvalues -- 0.81358 0.84597 0.88198 0.91025 0.97113 Alpha virt. eigenvalues -- 1.00198 1.11232 1.23961 1.29129 1.34660 Alpha virt. eigenvalues -- 1.50139 1.51957 1.55174 1.77637 1.81791 Alpha virt. eigenvalues -- 1.90439 2.01293 2.05673 2.14409 2.40416 Alpha virt. eigenvalues -- 2.42297 2.97753 4.04051 4.23018 4.29569 Alpha virt. eigenvalues -- 8.58496 72.72131 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.847111 0.353728 0.229636 0.246789 0.261803 2 H 0.353728 0.561850 -0.032267 -0.057007 -0.051401 3 F 0.229636 -0.032267 9.099501 -0.038628 -0.035079 4 Cl 0.246789 -0.057007 -0.038628 16.907736 -0.065599 5 Br 0.261803 -0.051401 -0.035079 -0.065599 34.959851 Mulliken charges: 1 1 C 0.060933 2 H 0.225096 3 F -0.223164 4 Cl 0.006710 5 Br -0.069576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286029 3 F -0.223164 4 Cl 0.006710 5 Br -0.069576 APT charges: 1 1 C 1.251977 2 H -0.067904 3 F -0.529943 4 Cl -0.371234 5 Br -0.282896 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.184073 3 F -0.529943 4 Cl -0.371234 5 Br -0.282896 Electronic spatial extent (au): = 651.3704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= 0.1919 Z= 1.2722 Tot= 1.2866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3557 YY= -42.2665 ZZ= -39.8033 XY= 0.3462 XZ= 1.1421 YZ= 1.2692 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2138 YY= -1.1247 ZZ= 1.3385 XY= 0.3462 XZ= 1.1421 YZ= 1.2692 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7362 YYY= 2.2661 ZZZ= 0.4201 XYY= -7.9320 XXY= -1.9825 XXZ= -2.6008 XZZ= -6.9018 YZZ= 2.9048 YYZ= -0.6295 XYZ= 0.9613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.7833 YYYY= -165.6118 ZZZZ= -53.6719 XXXY= 10.3949 XXXZ= -0.3681 YYYX= 8.9580 YYYZ= -1.1731 ZZZX= 1.6508 ZZZY= -0.4564 XXYY= -103.7205 XXZZ= -90.8888 YYZZ= -36.2608 XXYZ= 2.3506 YYXZ= -0.6384 ZZXY= 5.1168 N-N= 3.188921876012D+02 E-N=-8.192479767637D+03 KE= 3.152433498289D+03 Exact polarizability: 52.299 -2.097 33.287 0.330 2.014 27.340 Approx polarizability: 78.176 -1.510 53.351 0.795 3.265 40.793 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2503 -0.0110 0.0046 0.0110 2.2191 5.3086 Low frequencies --- 221.7023 305.0429 417.4232 Diagonal vibrational polarizability: 14.3725534 5.6796050 0.9264963 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 A A A Frequencies -- 221.7023 305.0429 417.4232 Red. masses -- 26.8437 20.9631 17.7703 Frc consts -- 0.7774 1.1493 1.8243 IR Inten -- 0.0639 0.4551 1.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.36 -0.07 0.11 0.24 -0.11 0.15 0.28 -0.35 2 1 -0.00 -0.46 -0.06 -0.18 0.21 -0.10 0.20 0.06 -0.34 3 9 0.01 -0.34 -0.02 0.83 0.20 0.04 -0.18 0.63 0.11 4 17 0.64 0.11 0.02 -0.07 0.17 -0.01 0.21 -0.36 0.05 5 35 -0.30 0.10 0.01 -0.18 -0.16 0.01 -0.07 -0.03 0.01 4 5 6 A A A Frequencies -- 642.5674 749.4796 1133.9894 Red. masses -- 5.5185 7.9852 9.5775 Frc consts -- 1.3425 2.6428 7.2564 IR Inten -- 73.8059 209.9438 185.7903 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.21 0.43 0.58 -0.30 -0.28 0.11 0.56 -0.36 2 1 0.51 0.44 0.41 0.43 -0.43 -0.28 -0.06 0.47 -0.35 3 9 -0.06 -0.02 -0.07 -0.08 0.02 0.04 -0.07 -0.37 0.23 4 17 0.01 -0.03 -0.04 -0.13 0.10 0.09 -0.00 -0.00 0.00 5 35 -0.05 -0.02 -0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 7 8 9 A A A Frequencies -- 1235.9226 1348.7021 3181.1591 Red. masses -- 1.0990 1.1383 1.0893 Frc consts -- 0.9891 1.2200 6.4951 IR Inten -- 84.4535 23.4224 5.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 -0.00 -0.10 -0.02 -0.00 -0.01 -0.09 2 1 0.99 -0.03 -0.05 0.01 0.98 -0.14 0.03 0.11 0.99 3 9 0.01 -0.01 0.01 0.00 0.01 0.03 -0.00 0.00 0.00 4 17 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 5 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Molecular mass: 145.89342 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.900017 916.265096 1161.362111 X 0.999948 -0.009367 0.003994 Y 0.009299 0.999818 0.016654 Z -0.004149 -0.016616 0.999853 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30616 0.09453 0.07458 Rotational constants (GHZ): 6.37943 1.96967 1.55399 Zero-point vibrational energy 55243.5 (Joules/Mol) 13.20351 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 318.98 438.89 600.58 924.51 1078.33 (Kelvin) 1631.56 1778.22 1940.48 4576.98 Zero-point correction= 0.021041 (Hartree/Particle) Thermal correction to Energy= 0.025386 Thermal correction to Enthalpy= 0.026330 Thermal correction to Gibbs Free Energy= -0.008367 Sum of electronic and zero-point Energies= -3170.409340 Sum of electronic and thermal Energies= -3170.404995 Sum of electronic and thermal Enthalpies= -3170.404051 Sum of electronic and thermal Free Energies= -3170.438748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.930 13.107 73.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.844 Rotational 0.889 2.981 27.201 Vibrational 14.152 7.146 4.982 Vibration 1 0.648 1.808 1.945 Vibration 2 0.696 1.664 1.389 Vibration 3 0.780 1.432 0.901 Q Log10(Q) Ln(Q) Total Bot 0.705843D+04 3.848708 8.861978 Total V=0 0.336471D+14 13.526948 31.146948 Vib (Bot) 0.518853D-09 -9.284956 -21.379400 Vib (Bot) 1 0.891565D+00 -0.049847 -0.114777 Vib (Bot) 2 0.621661D+00 -0.206446 -0.475360 Vib (Bot) 3 0.421477D+00 -0.375226 -0.863990 Vib (V=0) 0.247334D+01 0.393284 0.905570 Vib (V=0) 1 0.152220D+01 0.182471 0.420155 Vib (V=0) 2 0.129779D+01 0.113203 0.260660 Vib (V=0) 3 0.115394D+01 0.062185 0.143186 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.692640D+08 7.840507 18.053436 Rotational 0.196407D+06 5.293156 12.187943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014906 0.000297344 -0.000182799 2 1 0.000081712 -0.000077411 -0.000021703 3 9 -0.000008596 -0.000056926 0.000142989 4 17 -0.000051407 -0.000096594 0.000017638 5 35 -0.000006804 -0.000066413 0.000043876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297344 RMS 0.000108817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136418 RMS 0.000069759 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 R4 A1 R1 0.35589 R2 0.01197 0.40140 R3 0.00462 0.04011 0.19955 R4 0.00295 0.03454 0.02564 0.15520 A1 0.00194 0.00960 -0.00330 -0.00587 0.02690 A2 0.00044 -0.00305 0.01235 -0.01559 -0.00925 A3 -0.00229 -0.01331 -0.01642 0.01130 -0.01235 A4 -0.00014 0.01004 0.01202 -0.01583 -0.01221 A5 -0.00007 0.01434 -0.01701 0.01129 -0.02017 A6 0.00013 -0.01812 0.01179 0.01518 0.02797 D1 -0.00256 -0.01600 -0.01096 0.02654 -0.01974 D2 0.00096 0.01171 -0.02275 0.00571 0.01389 D3 0.00081 0.02227 -0.01151 0.00332 0.00305 D4 -0.00014 0.01056 0.01124 -0.00239 -0.01084 A2 A3 A4 A5 A6 A2 0.04679 A3 -0.02141 0.08426 A4 0.00217 0.02978 0.07592 A5 0.02442 -0.04234 -0.04504 0.12670 A6 -0.04353 -0.03738 -0.05242 -0.04434 0.15170 D1 -0.01905 0.01023 -0.03275 0.03704 0.02478 D2 -0.00990 0.01039 -0.02226 0.02139 -0.01253 D3 -0.01889 -0.00513 0.00861 0.02180 -0.00995 D4 -0.00899 -0.01551 0.03087 0.00042 0.00258 D1 D2 D3 D4 D1 0.05601 D2 0.00273 0.03433 D3 0.00274 0.01270 0.03182 D4 0.00001 -0.02163 0.01913 0.04075 ITU= 0 Eigenvalues --- 0.05584 0.07333 0.08891 0.15839 0.18406 Eigenvalues --- 0.21857 0.23228 0.35342 0.42242 Angle between quadratic step and forces= 20.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053690 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00002 0.00000 -0.00004 -0.00004 2.05482 R2 2.54067 -0.00006 0.00000 -0.00011 -0.00011 2.54057 R3 3.37066 0.00010 0.00000 0.00090 0.00090 3.37156 R4 3.71076 -0.00007 0.00000 -0.00108 -0.00108 3.70969 A1 1.93097 -0.00008 0.00000 -0.00093 -0.00093 1.93004 A2 1.89746 -0.00005 0.00000 -0.00088 -0.00088 1.89658 A3 1.86758 0.00003 0.00000 0.00077 0.00077 1.86835 A4 1.91372 -0.00001 0.00000 0.00002 0.00002 1.91375 A5 1.90502 0.00012 0.00000 0.00095 0.00095 1.90597 A6 1.94886 -0.00002 0.00000 0.00005 0.00005 1.94891 D1 -2.11307 0.00014 0.00000 0.00167 0.00167 -2.11140 D2 2.09017 -0.00001 0.00000 -0.00014 -0.00014 2.09002 D3 -2.07432 0.00005 0.00000 0.00056 0.00056 -2.07375 D4 2.11870 0.00006 0.00000 0.00071 0.00071 2.11941 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-3.612797D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3445 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7837 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.9637 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.6364 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 108.7165 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.0045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6482 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.1498 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 111.6612 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -121.0699 -DE/DX = 0.0001 ! ! D2 D(2,1,5,3) 119.7577 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8495 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 121.3928 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506188D+00 0.128660D+01 0.429164D+01 x 0.517544D-02 0.131546D-01 0.438792D-01 y 0.245128D-01 0.623052D-01 0.207828D+00 z 0.505567D+00 0.128502D+01 0.428638D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.376420D+02 0.557796D+01 0.620632D+01 aniso 0.231421D+02 0.342930D+01 0.381561D+01 xx 0.325140D+02 0.481808D+01 0.536084D+01 yx -0.145360D+01 -0.215401D+00 -0.239666D+00 yy 0.523825D+02 0.776228D+01 0.863670D+01 zx 0.279536D+01 0.414230D+00 0.460893D+00 zy -0.775583D+00 -0.114930D+00 -0.127876D+00 zz 0.280294D+02 0.415353D+01 0.462142D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.06454522 -0.01848416 -0.03246595 1 0.00637589 -0.08693495 2.02043887 9 2.46644246 0.03592149 -0.85887464 17 -1.49143942 -2.74928956 -1.25024161 35 -1.64844652 3.10776390 -1.06300171 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.506188D+00 0.128660D+01 0.429164D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.506188D+00 0.128660D+01 0.429164D+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 0.376420D+02 0.557796D+01 0.620632D+01 aniso 0.231421D+02 0.342930D+01 0.381561D+01 xx 0.324571D+02 0.480965D+01 0.535145D+01 yx -0.158640D+01 -0.235080D+00 -0.261562D+00 yy 0.524012D+02 0.776505D+01 0.863979D+01 zx 0.276725D+01 0.410064D+00 0.456258D+00 zy 0.389126D+00 0.576625D-01 0.641582D-01 zz 0.280676D+02 0.415919D+01 0.462772D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1H1Br1Cl1F1\JZHOU\24-Sep-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\CHFClBr\\0,1\C,0.033980838,-0.0106103538,-0.0170347296\H,0.01431 67594,0.0058250437,1.0700531651\F,1.3004652393,-0.0033463597,-0.468205 0576\Cl,-0.7955985036,-1.4849977035,-0.5822656427\Br,-0.8784334524,1.6 156038604,-0.6325477353\\Version=ES64L-G16RevC.01\State=1-A\HF=-3170.4 303808\RMSD=1.009e-09\RMSF=1.088e-04\ZeroPoint=0.0210411\Thermal=0.025 3856\ETot=-3170.4049951\HTot=-3170.404051\GTot=-3170.4387481\Dipole=0. 0051754,0.0245128,0.5055674\DipoleDeriv=1.4195524,-0.05991,0.1138784,- 0.0547426,1.8516033,-0.0217266,-0.0422108,0.0312034,0.4847765,-0.01129 31,0.0159732,-0.0637698,0.0186918,-0.1579324,0.014459,-0.0192231,0.001 9286,-0.0344879,-1.0136381,0.0782372,0.031601,0.0322525,-0.3777509,-0. 0029678,0.2163952,-0.0111167,-0.1984388,-0.2209093,-0.2306573,-0.03697 91,-0.1724776,-0.7535209,-0.0686792,-0.0791855,-0.1738851,-0.1392727,- 0.1737119,0.196357,-0.0447305,0.1762759,-0.562399,0.0789147,-0.0757757 ,0.1518699,-0.112577\Polar=32.514013,-1.4535994,52.3824764,2.7953632,- 0.7755827,28.0293983\Quadrupole=-0.9813714,-0.3113371,1.2927085,-0.249 091,0.8178229,-0.6623485\PG=C01 [X(C1H1Br1Cl1F1)]\NImag=0\\0.39174692, 0.00834254,0.24378727,-0.05575533,0.01420319,0.57044722,-0.04531045,-0 .00104628,-0.01285397,0.06267145,-0.00056284,-0.03788417,0.00019199,0. 00187659,0.05483878,0.00244769,-0.00542181,-0.34801406,-0.00859808,0.0 0590819,0.35556658,-0.27526701,-0.00027777,0.10783288,-0.01713269,-0.0 0014507,0.01025104,0.35877361,0.00290532,-0.05679859,-0.00231647,0.000 06624,0.00775256,0.00020792,0.00385343,0.06201708,0.07634337,-0.001708 47,-0.11207497,0.04426492,-0.00046560,-0.00522674,-0.11417205,0.001155 68,0.09607884,-0.04179903,-0.02220000,-0.02179207,0.00010392,-0.010360 16,-0.00232649,-0.03589768,-0.03249965,-0.00366821,0.07123792,-0.02679 420,-0.08909591,-0.04497296,-0.00838418,-0.01290357,-0.00351733,-0.028 25776,-0.00665962,0.00373609,0.06390920,0.14449350,-0.01294751,-0.0268 3858,-0.06201755,-0.01259535,-0.02571237,-0.00147791,-0.00187719,0.004 32320,0.01178279,0.02532935,0.04623708,0.04560293,-0.02937043,0.015181 51,-0.01743151,-0.00033223,0.00919148,-0.00177416,-0.03047623,0.025674 67,-0.00276803,0.00635487,-0.00047307,0.00209070,0.05382402,0.01610918 ,-0.06000860,0.03289426,0.00748763,-0.01180361,0.00282303,0.02482718,- 0.00631143,-0.00271770,0.00115061,-0.03583440,0.00199065,-0.04957459,0 .11395804,-0.01008822,0.01976567,-0.04834064,-0.01021752,0.02007779,-0 .00084788,-0.00203467,-0.00337033,0.00944008,0.00245741,-0.00148289,0. 00610974,0.01988300,-0.03499025,0.03363871\\0.00001491,-0.00029734,0.0 0018280,-0.00008171,0.00007741,0.00002170,0.00000860,0.00005693,-0.000 14299,0.00005141,0.00009659,-0.00001764,0.00000680,0.00006641,-0.00004 388\\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 1 minutes 9.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 24 10:06:45 2019.