Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535862/Gau-14277.inp" -scrdir="/scratch/webmo-13362/535862/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14278. 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 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ------ C2H5Cl ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 Cl 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.76 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.76 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) -180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 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= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 17 0 1.659344 0.000000 2.126667 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 Cl 2.697431 1.760000 0.000000 4 H 2.163046 1.090000 2.358948 0.000000 5 H 2.163046 1.090000 2.358948 1.779963 0.000000 6 H 1.090000 2.163046 3.663345 2.488748 2.488748 7 H 1.090000 2.163046 2.881730 2.488748 3.059760 8 H 1.090000 2.163046 2.881730 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521513 0.571259 0.000000 2 6 0 0.000000 0.809160 0.000000 3 17 0 -0.835962 -0.739636 -0.000000 4 1 0 -0.279595 1.372951 0.889981 5 1 0 -0.279595 1.372951 -0.889981 6 1 0 2.039240 1.530456 0.000000 7 1 0 1.801108 0.007468 0.889981 8 1 0 1.801108 0.007468 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7429019 5.6660943 5.0921694 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 103.6645230783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 7.82D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 ExpMin= 1.43D-01 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12145589. 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) = -539.424055166 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0040 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.53134 -10.24426 -10.19027 -9.44874 -7.21256 Alpha occ. eigenvalues -- -7.20279 -7.20277 -0.86313 -0.73802 -0.61953 Alpha occ. eigenvalues -- -0.47822 -0.45509 -0.40215 -0.37904 -0.37774 Alpha occ. eigenvalues -- -0.29375 -0.29160 Alpha virt. eigenvalues -- 0.04413 0.10238 0.13819 0.14494 0.16545 Alpha virt. eigenvalues -- 0.17507 0.19686 0.39565 0.44070 0.46780 Alpha virt. eigenvalues -- 0.46824 0.50259 0.53601 0.57553 0.60884 Alpha virt. eigenvalues -- 0.62396 0.66304 0.84284 0.87215 0.87401 Alpha virt. eigenvalues -- 0.88707 0.89744 0.90596 0.95648 0.97632 Alpha virt. eigenvalues -- 1.03322 1.03925 1.18578 1.46001 1.52075 Alpha virt. eigenvalues -- 1.56406 1.90250 1.98564 1.98658 2.21678 Alpha virt. eigenvalues -- 2.25730 2.27814 2.29564 2.56421 4.08826 Alpha virt. eigenvalues -- 4.26733 4.37802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103258 0.355080 -0.070733 -0.038116 -0.038116 0.359364 2 C 0.355080 5.123463 0.233045 0.374887 0.374887 -0.026366 3 Cl -0.070733 0.233045 16.998096 -0.047225 -0.047225 0.005669 4 H -0.038116 0.374887 -0.047225 0.558083 -0.036111 -0.001485 5 H -0.038116 0.374887 -0.047225 -0.036111 0.558083 -0.001485 6 H 0.359364 -0.026366 0.005669 -0.001485 -0.001485 0.565952 7 H 0.383875 -0.037839 0.000721 -0.004745 0.004940 -0.027549 8 H 0.383875 -0.037839 0.000721 0.004940 -0.004745 -0.027549 7 8 1 C 0.383875 0.383875 2 C -0.037839 -0.037839 3 Cl 0.000721 0.000721 4 H -0.004745 0.004940 5 H 0.004940 -0.004745 6 H -0.027549 -0.027549 7 H 0.539705 -0.028047 8 H -0.028047 0.539705 Mulliken charges: 1 1 C -0.438486 2 C -0.359319 3 Cl -0.073067 4 H 0.189772 5 H 0.189772 6 H 0.153449 7 H 0.168940 8 H 0.168940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052843 2 C 0.020224 3 Cl -0.073067 Electronic spatial extent (au): = 276.2870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1046 Y= 1.6838 Z= -0.0000 Tot= 2.0138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9934 YY= -25.4482 ZZ= -25.9855 XY= -0.2624 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8510 YY= 0.6942 ZZ= 0.1569 XY= -0.2624 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7219 YYY= -1.5513 ZZZ= -0.0000 XYY= -1.6461 XXY= -0.6794 XXZ= 0.0000 XZZ= -0.3706 YZZ= 0.3276 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.1725 YYYY= -120.0696 ZZZZ= -40.4517 XXXY= -40.9061 XXXZ= 0.0000 YYYX= -37.8331 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.1610 XXZZ= -39.9987 YYZZ= -27.1212 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -15.7435 N-N= 1.036645230783D+02 E-N=-1.484022049453D+03 KE= 5.372750424196D+02 Symmetry A' KE= 4.875113662442D+02 Symmetry A" KE= 4.976367617540D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331523 -0.000000000 0.012459960 2 6 -0.018084619 -0.000000000 -0.024612704 3 17 0.017842676 -0.000000000 0.012071015 4 1 0.000930451 0.000722935 0.004755053 5 1 0.000930451 -0.000722935 0.004755053 6 1 -0.003411968 -0.000000000 -0.002620516 7 1 0.000730744 0.001095660 -0.003403930 8 1 0.000730744 -0.001095660 -0.003403930 ------------------------------------------------------------------- Cartesian Forces: Max 0.024612704 RMS 0.008280042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020845531 RMS 0.005274271 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.29539 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-3.14979205D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03216409 RMS(Int)= 0.00054699 Iteration 2 RMS(Cart)= 0.00071291 RMS(Int)= 0.00025708 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00025708 ClnCor: largest displacement from symmetrization is 4.35D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00303 0.00000 -0.01051 -0.01051 2.89966 R2 2.05980 0.00409 0.00000 0.01164 0.01164 2.07144 R3 2.05980 0.00237 0.00000 0.00676 0.00676 2.06656 R4 2.05980 0.00237 0.00000 0.00676 0.00676 2.06656 R5 3.32592 0.02085 0.00000 0.06982 0.06982 3.39574 R6 2.05980 0.00174 0.00000 0.00494 0.00494 2.06475 R7 2.05980 0.00174 0.00000 0.00494 0.00494 2.06475 A1 1.91063 0.00067 0.00000 0.00291 0.00288 1.91351 A2 1.91063 0.00321 0.00000 0.02025 0.02009 1.93072 A3 1.91063 0.00321 0.00000 0.02025 0.02009 1.93072 A4 1.91063 -0.00208 0.00000 -0.01393 -0.01396 1.89667 A5 1.91063 -0.00208 0.00000 -0.01393 -0.01396 1.89667 A6 1.91063 -0.00292 0.00000 -0.01554 -0.01581 1.89483 A7 1.91063 0.01092 0.00000 0.04666 0.04605 1.95668 A8 1.91063 0.00362 0.00000 0.02589 0.02538 1.93602 A9 1.91063 0.00362 0.00000 0.02589 0.02538 1.93602 A10 1.91063 -0.00715 0.00000 -0.03838 -0.03895 1.87168 A11 1.91063 -0.00715 0.00000 -0.03838 -0.03895 1.87168 A12 1.91063 -0.00385 0.00000 -0.02169 -0.02205 1.88858 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00014 0.00000 -0.00257 -0.00252 -1.04972 D3 1.04720 -0.00014 0.00000 0.00257 0.00252 1.04972 D4 -1.04720 -0.00017 0.00000 -0.00288 -0.00295 -1.05014 D5 1.04720 -0.00003 0.00000 -0.00546 -0.00547 1.04173 D6 3.14159 -0.00032 0.00000 -0.00031 -0.00043 3.14116 D7 1.04720 0.00017 0.00000 0.00288 0.00295 1.05014 D8 3.14159 0.00032 0.00000 0.00031 0.00043 -3.14116 D9 -1.04720 0.00003 0.00000 0.00546 0.00547 -1.04173 Item Value Threshold Converged? Maximum Force 0.020846 0.000450 NO RMS Force 0.005274 0.000300 NO Maximum Displacement 0.129736 0.001800 NO RMS Displacement 0.032578 0.001200 NO Predicted change in Energy=-1.598892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003607 0.000000 -0.008740 2 6 0 0.002566 0.000000 1.525684 3 17 0 1.670084 -0.000000 2.195320 4 1 0 -0.503909 0.885108 1.917957 5 1 0 -0.503909 -0.885108 1.917957 6 1 0 -1.037495 0.000000 -0.372945 7 1 0 0.503976 0.887883 -0.395950 8 1 0 0.503976 -0.887883 -0.395950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534437 0.000000 3 Cl 2.767512 1.796950 0.000000 4 H 2.178504 1.092616 2.363597 0.000000 5 H 2.178504 1.092616 2.363597 1.770216 0.000000 6 H 1.096161 2.164837 3.731885 2.513237 2.513237 7 H 1.093576 2.175414 2.977050 2.523887 3.084396 8 H 1.093576 2.175414 2.977050 3.084396 2.523887 6 7 8 6 H 0.000000 7 H 1.779044 0.000000 8 H 1.779044 1.775766 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527133 0.656405 0.000000 2 6 0 0.000000 0.805940 0.000000 3 17 0 -0.835360 -0.785035 0.000000 4 1 0 -0.338864 1.349600 0.885108 5 1 0 -0.338864 1.349600 -0.885108 6 1 0 1.994353 1.648007 0.000000 7 1 0 1.860848 0.112156 0.887883 8 1 0 1.860848 0.112156 -0.887883 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5820654 5.3806255 4.8785722 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 102.2137494249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 8.03D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/535862/Gau-14278.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999815 0.000000 -0.000000 -0.019225 Ang= -2.20 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.43D-01 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=12145589. 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) = -539.425923831 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002449625 -0.000000000 0.007130851 2 6 -0.010350927 -0.000000000 -0.010173573 3 17 0.005690947 -0.000000000 0.002336146 4 1 0.001325722 0.000185900 0.000803626 5 1 0.001325722 -0.000185900 0.000803626 6 1 -0.000297909 -0.000000000 0.000424920 7 1 -0.000071590 0.000083436 -0.000662798 8 1 -0.000071590 -0.000083436 -0.000662798 ------------------------------------------------------------------- Cartesian Forces: Max 0.010350927 RMS 0.003601998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006238159 RMS 0.001778196 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.60D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5162D-01 Trust test= 1.17D+00 RLast= 1.17D-01 DXMaxT set to 3.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05334 0.05424 0.05576 0.05620 Eigenvalues --- 0.14071 0.16000 0.16000 0.16000 0.16194 Eigenvalues --- 0.21794 0.25097 0.31530 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.35497 RFO step: Lambda=-4.13351715D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.30006. Iteration 1 RMS(Cart)= 0.00730315 RMS(Int)= 0.00020179 Iteration 2 RMS(Cart)= 0.00014611 RMS(Int)= 0.00016657 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016657 ClnCor: largest displacement from symmetrization is 4.95D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89966 -0.00624 -0.00315 -0.02676 -0.02991 2.86975 R2 2.07144 0.00014 0.00349 -0.00131 0.00218 2.07363 R3 2.06656 0.00027 0.00203 -0.00006 0.00197 2.06853 R4 2.06656 0.00027 0.00203 -0.00006 0.00197 2.06853 R5 3.39574 0.00615 0.02095 0.01623 0.03718 3.43292 R6 2.06475 -0.00018 0.00148 -0.00143 0.00005 2.06480 R7 2.06475 -0.00018 0.00148 -0.00143 0.00005 2.06480 A1 1.91351 -0.00110 0.00086 -0.01147 -0.01058 1.90293 A2 1.93072 0.00090 0.00603 0.00564 0.01156 1.94229 A3 1.93072 0.00090 0.00603 0.00564 0.01156 1.94229 A4 1.89667 -0.00006 -0.00419 -0.00067 -0.00483 1.89184 A5 1.89667 -0.00006 -0.00419 -0.00067 -0.00483 1.89184 A6 1.89483 -0.00061 -0.00474 0.00148 -0.00348 1.89135 A7 1.95668 -0.00073 0.01382 -0.01572 -0.00202 1.95466 A8 1.93602 0.00130 0.00762 0.00973 0.01698 1.95300 A9 1.93602 0.00130 0.00762 0.00973 0.01698 1.95300 A10 1.87168 -0.00084 -0.01169 -0.00851 -0.02031 1.85137 A11 1.87168 -0.00084 -0.01169 -0.00851 -0.02031 1.85137 A12 1.88858 -0.00032 -0.00662 0.01309 0.00592 1.89451 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04972 -0.00066 -0.00076 -0.01474 -0.01561 -1.06532 D3 1.04972 0.00066 0.00076 0.01474 0.01561 1.06532 D4 -1.05014 -0.00021 -0.00088 -0.00462 -0.00557 -1.05572 D5 1.04173 -0.00087 -0.00164 -0.01936 -0.02118 1.02055 D6 3.14116 0.00045 -0.00013 0.01011 0.01003 -3.13199 D7 1.05014 0.00021 0.00088 0.00462 0.00557 1.05572 D8 -3.14116 -0.00045 0.00013 -0.01011 -0.01003 3.13199 D9 -1.04173 0.00087 0.00164 0.01936 0.02118 -1.02055 Item Value Threshold Converged? Maximum Force 0.006238 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.022166 0.001800 NO RMS Displacement 0.007321 0.001200 NO Predicted change in Energy=-2.832671D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000988 0.000000 -0.004635 2 6 0 -0.008212 0.000000 1.513955 3 17 0 1.672950 -0.000000 2.202300 4 1 0 -0.501053 0.887024 1.919131 5 1 0 -0.501053 -0.887024 1.919131 6 1 0 -1.036620 0.000000 -0.367362 7 1 0 0.503329 0.887616 -0.399593 8 1 0 0.503329 -0.887616 -0.399593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518607 0.000000 3 Cl 2.769951 1.816625 0.000000 4 H 2.176638 1.092644 2.365013 0.000000 5 H 2.176638 1.092644 2.365013 1.774049 0.000000 6 H 1.097317 2.144056 3.734291 2.510318 2.510318 7 H 1.094618 2.170530 2.987595 2.526908 3.087816 8 H 1.094618 2.170530 2.987595 3.087816 2.526908 6 7 8 6 H 0.000000 7 H 1.777735 0.000000 8 H 1.777735 1.775232 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512720 0.681952 0.000000 2 6 0 0.000000 0.815538 0.000000 3 17 0 -0.825874 -0.802503 0.000000 4 1 0 -0.362753 1.340390 0.887024 5 1 0 -0.362753 1.340390 -0.887024 6 1 0 1.960381 1.683802 0.000000 7 1 0 1.864335 0.146513 0.887616 8 1 0 1.864335 0.146513 -0.887616 --------------------------------------------------------------------- Rotational constants (GHZ): 31.6224952 5.3502706 4.8551077 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9872669095 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 7.89D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/535862/Gau-14278.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999966 0.000000 0.000000 -0.008194 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (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') ExpMin= 1.43D-01 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=12145589. 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) = -539.426243147 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491095 0.000000000 -0.000369544 2 6 -0.002392584 0.000000000 0.000556873 3 17 0.001484173 -0.000000000 0.000188503 4 1 0.000368492 -0.000229054 -0.000344447 5 1 0.000368492 0.000229054 -0.000344447 6 1 0.000149236 -0.000000000 -0.000245310 7 1 -0.000234452 -0.000238275 0.000279186 8 1 -0.000234452 0.000238275 0.000279186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392584 RMS 0.000636600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444960 RMS 0.000408234 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.19D-04 DEPred=-2.83D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 5.9135D-01 2.2879D-01 Trust test= 1.13D+00 RLast= 7.63D-02 DXMaxT set to 3.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04954 0.05326 0.05409 0.05649 Eigenvalues --- 0.14062 0.16000 0.16000 0.16000 0.16316 Eigenvalues --- 0.20558 0.24637 0.31949 0.34799 0.34813 Eigenvalues --- 0.34813 0.34913 0.35689 RFO step: Lambda=-1.98794590D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07619. Iteration 1 RMS(Cart)= 0.00275695 RMS(Int)= 0.00001273 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 ClnCor: largest displacement from symmetrization is 3.76D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86975 0.00006 -0.00228 0.00140 -0.00088 2.86887 R2 2.07363 -0.00006 0.00017 -0.00006 0.00011 2.07374 R3 2.06853 -0.00040 0.00015 -0.00119 -0.00104 2.06749 R4 2.06853 -0.00040 0.00015 -0.00119 -0.00104 2.06749 R5 3.43292 0.00144 0.00283 0.00485 0.00768 3.44061 R6 2.06480 -0.00048 0.00000 -0.00138 -0.00137 2.06343 R7 2.06480 -0.00048 0.00000 -0.00138 -0.00137 2.06343 A1 1.90293 0.00047 -0.00081 0.00394 0.00314 1.90607 A2 1.94229 -0.00024 0.00088 -0.00183 -0.00095 1.94134 A3 1.94229 -0.00024 0.00088 -0.00183 -0.00095 1.94134 A4 1.89184 -0.00010 -0.00037 -0.00053 -0.00090 1.89094 A5 1.89184 -0.00010 -0.00037 -0.00053 -0.00090 1.89094 A6 1.89135 0.00021 -0.00027 0.00080 0.00052 1.89187 A7 1.95466 -0.00093 -0.00015 -0.00422 -0.00437 1.95029 A8 1.95300 -0.00002 0.00129 -0.00018 0.00109 1.95409 A9 1.95300 -0.00002 0.00129 -0.00018 0.00109 1.95409 A10 1.85137 0.00038 -0.00155 0.00080 -0.00075 1.85062 A11 1.85137 0.00038 -0.00155 0.00080 -0.00075 1.85062 A12 1.89451 0.00027 0.00045 0.00327 0.00368 1.89818 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06532 -0.00016 -0.00119 -0.00199 -0.00319 -1.06851 D3 1.06532 0.00016 0.00119 0.00199 0.00319 1.06851 D4 -1.05572 0.00003 -0.00042 0.00075 0.00032 -1.05540 D5 1.02055 -0.00013 -0.00161 -0.00124 -0.00287 1.01768 D6 -3.13199 0.00019 0.00076 0.00274 0.00351 -3.12848 D7 1.05572 -0.00003 0.00042 -0.00075 -0.00032 1.05540 D8 3.13199 -0.00019 -0.00076 -0.00274 -0.00351 3.12848 D9 -1.02055 0.00013 0.00161 0.00124 0.00287 -1.01768 Item Value Threshold Converged? Maximum Force 0.001445 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.007568 0.001800 NO RMS Displacement 0.002761 0.001200 NO Predicted change in Energy=-1.151406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001715 0.000000 -0.003886 2 6 0 -0.011116 0.000000 1.514227 3 17 0 1.675829 -0.000000 2.199157 4 1 0 -0.501171 0.887606 1.919551 5 1 0 -0.501171 -0.887606 1.919551 6 1 0 -1.035730 0.000000 -0.371367 7 1 0 0.503377 0.887336 -0.396950 8 1 0 0.503377 -0.887336 -0.396950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518142 0.000000 3 Cl 2.769035 1.820690 0.000000 4 H 2.176444 1.091918 2.367563 0.000000 5 H 2.176444 1.091918 2.367563 1.775212 0.000000 6 H 1.097374 2.145995 3.736328 2.514339 2.514339 7 H 1.094067 2.169024 2.983585 2.524934 3.086375 8 H 1.094067 2.169024 2.983585 3.086375 2.524934 6 7 8 6 H 0.000000 7 H 1.776758 0.000000 8 H 1.776758 1.774672 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511849 0.681297 0.000000 2 6 0 0.000000 0.819384 0.000000 3 17 0 -0.825499 -0.803411 -0.000000 4 1 0 -0.362313 1.342041 0.887606 5 1 0 -0.362313 1.342041 -0.887606 6 1 0 1.965680 1.680430 0.000000 7 1 0 1.860671 0.144696 0.887336 8 1 0 1.860671 0.144696 -0.887336 --------------------------------------------------------------------- Rotational constants (GHZ): 31.5095507 5.3504230 4.8526631 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9374247136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 7.89D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/535862/Gau-14278.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000067 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=12145589. 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) = -539.426257612 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143787 -0.000000000 -0.000462775 2 6 -0.000700290 -0.000000000 0.000438491 3 17 0.000277078 -0.000000000 -0.000047029 4 1 0.000137949 -0.000016394 -0.000062505 5 1 0.000137949 0.000016394 -0.000062505 6 1 0.000064999 -0.000000000 -0.000000242 7 1 -0.000030736 0.000003553 0.000098282 8 1 -0.000030736 -0.000003553 0.000098282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700290 RMS 0.000210987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384993 RMS 0.000123169 Search for a local minimum. Step number 4 out of a maximum of 38 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 DE= -1.45D-05 DEPred=-1.15D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.9135D-01 3.9937D-02 Trust test= 1.26D+00 RLast= 1.33D-02 DXMaxT set to 3.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.04206 0.05358 0.05394 0.05633 Eigenvalues --- 0.14338 0.15574 0.16000 0.16000 0.16446 Eigenvalues --- 0.20314 0.22534 0.31991 0.34768 0.34813 Eigenvalues --- 0.34813 0.35056 0.35522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.39508734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46591 -0.46591 Iteration 1 RMS(Cart)= 0.00148245 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ClnCor: largest displacement from symmetrization is 5.97D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86887 0.00027 -0.00041 0.00144 0.00103 2.86990 R2 2.07374 -0.00006 0.00005 -0.00019 -0.00014 2.07359 R3 2.06749 -0.00005 -0.00049 0.00029 -0.00019 2.06730 R4 2.06749 -0.00005 -0.00049 0.00029 -0.00019 2.06730 R5 3.44061 0.00024 0.00358 -0.00147 0.00211 3.44272 R6 2.06343 -0.00010 -0.00064 0.00021 -0.00043 2.06300 R7 2.06343 -0.00010 -0.00064 0.00021 -0.00043 2.06300 A1 1.90607 0.00007 0.00146 -0.00066 0.00080 1.90688 A2 1.94134 -0.00011 -0.00044 -0.00038 -0.00082 1.94052 A3 1.94134 -0.00011 -0.00044 -0.00038 -0.00082 1.94052 A4 1.89094 0.00002 -0.00042 0.00049 0.00007 1.89101 A5 1.89094 0.00002 -0.00042 0.00049 0.00007 1.89101 A6 1.89187 0.00011 0.00024 0.00049 0.00073 1.89260 A7 1.95029 -0.00038 -0.00204 -0.00074 -0.00278 1.94751 A8 1.95409 0.00005 0.00051 0.00034 0.00085 1.95494 A9 1.95409 0.00005 0.00051 0.00034 0.00085 1.95494 A10 1.85062 0.00012 -0.00035 -0.00020 -0.00055 1.85007 A11 1.85062 0.00012 -0.00035 -0.00020 -0.00055 1.85007 A12 1.89818 0.00008 0.00171 0.00042 0.00212 1.90031 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06851 -0.00008 -0.00149 -0.00052 -0.00201 -1.07053 D3 1.06851 0.00008 0.00149 0.00052 0.00201 1.07053 D4 -1.05540 0.00000 0.00015 -0.00005 0.00009 -1.05530 D5 1.01768 -0.00008 -0.00134 -0.00058 -0.00192 1.01576 D6 -3.12848 0.00009 0.00164 0.00047 0.00211 -3.12637 D7 1.05540 -0.00000 -0.00015 0.00005 -0.00009 1.05530 D8 3.12848 -0.00009 -0.00164 -0.00047 -0.00211 3.12637 D9 -1.01768 0.00008 0.00134 0.00058 0.00192 -1.01576 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.004332 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-1.698180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001937 0.000000 -0.004014 2 6 0 -0.012759 0.000000 1.514632 3 17 0 1.676484 -0.000000 2.196865 4 1 0 -0.501145 0.888097 1.920287 5 1 0 -0.501145 -0.888097 1.920287 6 1 0 -1.035242 0.000000 -0.373262 7 1 0 0.503713 0.887489 -0.395731 8 1 0 0.503713 -0.887489 -0.395731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518685 0.000000 3 Cl 2.767845 1.821808 0.000000 4 H 2.177351 1.091692 2.367969 0.000000 5 H 2.177351 1.091692 2.367969 1.776194 0.000000 6 H 1.097298 2.147002 3.736176 2.516813 2.516813 7 H 1.093965 2.168840 2.980702 2.524615 3.086484 8 H 1.093965 2.168840 2.980702 3.086484 2.524615 6 7 8 6 H 0.000000 7 H 1.776660 0.000000 8 H 1.776660 1.774978 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512038 0.679243 -0.000000 2 6 0 0.000000 0.821179 0.000000 3 17 0 -0.825570 -0.802834 0.000000 4 1 0 -0.361961 1.342773 0.888097 5 1 0 -0.361961 1.342773 -0.888097 6 1 0 1.969145 1.676798 -0.000000 7 1 0 1.858622 0.141653 0.887489 8 1 0 1.858622 0.141653 -0.887489 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4280276 5.3542437 4.8540804 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9274816478 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 7.90D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/535862/Gau-14278.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000443 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=12145589. 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) = -539.426259336 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042293 0.000000000 -0.000087498 2 6 0.000034054 0.000000000 0.000037141 3 17 0.000011999 0.000000000 -0.000000678 4 1 -0.000010218 -0.000000875 -0.000015575 5 1 -0.000010218 0.000000875 -0.000015575 6 1 0.000000394 -0.000000000 0.000014736 7 1 0.000008141 0.000006385 0.000033725 8 1 0.000008141 -0.000006385 0.000033725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087498 RMS 0.000025438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040306 RMS 0.000016439 Search for a local minimum. Step number 5 out of a maximum of 38 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= -1.72D-06 DEPred=-1.70D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 5.9135D-01 2.0593D-02 Trust test= 1.02D+00 RLast= 6.86D-03 DXMaxT set to 3.52D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.04468 0.05378 0.05394 0.05632 Eigenvalues --- 0.13364 0.15091 0.16000 0.16000 0.16674 Eigenvalues --- 0.19691 0.21834 0.32276 0.34779 0.34813 Eigenvalues --- 0.34813 0.35100 0.35980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.85620274D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98206 0.01985 -0.00192 Iteration 1 RMS(Cart)= 0.00015842 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86990 0.00001 -0.00002 0.00010 0.00008 2.86998 R2 2.07359 -0.00001 0.00000 -0.00003 -0.00002 2.07357 R3 2.06730 -0.00000 0.00000 -0.00001 -0.00001 2.06728 R4 2.06730 -0.00000 0.00000 -0.00001 -0.00001 2.06728 R5 3.44272 0.00001 -0.00002 0.00000 -0.00002 3.44270 R6 2.06300 -0.00000 0.00001 -0.00001 -0.00001 2.06299 R7 2.06300 -0.00000 0.00001 -0.00001 -0.00001 2.06299 A1 1.90688 -0.00000 -0.00001 0.00005 0.00004 1.90692 A2 1.94052 -0.00004 0.00001 -0.00032 -0.00030 1.94021 A3 1.94052 -0.00004 0.00001 -0.00032 -0.00030 1.94021 A4 1.89101 0.00003 -0.00000 0.00022 0.00021 1.89122 A5 1.89101 0.00003 -0.00000 0.00022 0.00021 1.89122 A6 1.89260 0.00004 -0.00001 0.00018 0.00017 1.89277 A7 1.94751 -0.00000 0.00004 -0.00006 -0.00002 1.94749 A8 1.95494 -0.00002 -0.00001 -0.00014 -0.00015 1.95479 A9 1.95494 -0.00002 -0.00001 -0.00014 -0.00015 1.95479 A10 1.85007 0.00001 0.00001 0.00016 0.00016 1.85024 A11 1.85007 0.00001 0.00001 0.00016 0.00016 1.85024 A12 1.90031 0.00001 -0.00003 0.00005 0.00002 1.90033 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07053 0.00001 0.00003 0.00007 0.00010 -1.07043 D3 1.07053 -0.00001 -0.00003 -0.00007 -0.00010 1.07043 D4 -1.05530 0.00001 -0.00000 0.00010 0.00010 -1.05520 D5 1.01576 0.00001 0.00003 0.00017 0.00020 1.01596 D6 -3.12637 -0.00000 -0.00003 0.00004 0.00001 -3.12636 D7 1.05530 -0.00001 0.00000 -0.00010 -0.00010 1.05520 D8 3.12637 0.00000 0.00003 -0.00004 -0.00001 3.12636 D9 -1.01576 -0.00001 -0.00003 -0.00017 -0.00020 -1.01596 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.927877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,7) 1.094 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8218 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2559 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1835 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1835 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3468 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.3468 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4382 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5839 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0096 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.0096 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.0015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.0015 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.8796 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.3366 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3366 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.4644 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 58.199 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -179.1278 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.4644 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 179.1278 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -58.199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001937 0.000000 -0.004014 2 6 0 -0.012759 -0.000000 1.514632 3 17 0 1.676484 0.000000 2.196865 4 1 0 -0.501145 0.888097 1.920287 5 1 0 -0.501145 -0.888097 1.920287 6 1 0 -1.035242 -0.000000 -0.373262 7 1 0 0.503713 0.887489 -0.395731 8 1 0 0.503713 -0.887489 -0.395731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518685 0.000000 3 Cl 2.767845 1.821808 0.000000 4 H 2.177351 1.091692 2.367969 0.000000 5 H 2.177351 1.091692 2.367969 1.776194 0.000000 6 H 1.097298 2.147002 3.736176 2.516813 2.516813 7 H 1.093965 2.168840 2.980702 2.524615 3.086484 8 H 1.093965 2.168840 2.980702 3.086484 2.524615 6 7 8 6 H 0.000000 7 H 1.776660 0.000000 8 H 1.776660 1.774978 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512038 0.679243 -0.000000 2 6 0 0.000000 0.821179 -0.000000 3 17 0 -0.825570 -0.802834 0.000000 4 1 0 -0.361961 1.342773 0.888097 5 1 0 -0.361961 1.342773 -0.888097 6 1 0 1.969145 1.676798 -0.000000 7 1 0 1.858622 0.141653 0.887489 8 1 0 1.858622 0.141653 -0.887489 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4280276 5.3542437 4.8540804 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52825 -10.24935 -10.19499 -9.44478 -7.20864 Alpha occ. eigenvalues -- -7.19896 -7.19887 -0.84992 -0.74305 -0.62205 Alpha occ. eigenvalues -- -0.47702 -0.45073 -0.40954 -0.37866 -0.37095 Alpha occ. eigenvalues -- -0.29280 -0.29154 Alpha virt. eigenvalues -- 0.02762 0.09666 0.13469 0.13923 0.16215 Alpha virt. eigenvalues -- 0.17510 0.20897 0.39880 0.44261 0.46722 Alpha virt. eigenvalues -- 0.46799 0.49834 0.53282 0.57636 0.61659 Alpha virt. eigenvalues -- 0.63155 0.66816 0.84210 0.86168 0.86854 Alpha virt. eigenvalues -- 0.88073 0.89524 0.90891 0.94810 0.98299 Alpha virt. eigenvalues -- 1.01398 1.02635 1.17053 1.46172 1.51501 Alpha virt. eigenvalues -- 1.56558 1.90659 1.95029 1.95980 2.19899 Alpha virt. eigenvalues -- 2.24030 2.29462 2.31352 2.56604 4.08721 Alpha virt. eigenvalues -- 4.26945 4.35943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091665 0.353238 -0.060878 -0.036579 -0.036579 0.358999 2 C 0.353238 5.110436 0.234102 0.374330 0.374330 -0.026542 3 Cl -0.060878 0.234102 17.017924 -0.046830 -0.046830 0.004866 4 H -0.036579 0.374330 -0.046830 0.552489 -0.035595 -0.001736 5 H -0.036579 0.374330 -0.046830 -0.035595 0.552489 -0.001736 6 H 0.358999 -0.026542 0.004866 -0.001736 -0.001736 0.565257 7 H 0.382831 -0.035586 0.000298 -0.004521 0.004702 -0.027866 8 H 0.382831 -0.035586 0.000298 0.004702 -0.004521 -0.027866 7 8 1 C 0.382831 0.382831 2 C -0.035586 -0.035586 3 Cl 0.000298 0.000298 4 H -0.004521 0.004702 5 H 0.004702 -0.004521 6 H -0.027866 -0.027866 7 H 0.537397 -0.028804 8 H -0.028804 0.537397 Mulliken charges: 1 1 C -0.435528 2 C -0.348724 3 Cl -0.102951 4 H 0.193741 5 H 0.193741 6 H 0.156625 7 H 0.171547 8 H 0.171547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064192 2 C 0.038758 3 Cl -0.102951 Electronic spatial extent (au): = 285.8386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2003 Y= 1.9258 Z= -0.0000 Tot= 2.2693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6987 YY= -25.5631 ZZ= -26.0700 XY= -0.3605 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5881 YY= 0.5475 ZZ= 0.0406 XY= -0.3605 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7748 YYY= -1.4365 ZZZ= -0.0000 XYY= -1.5880 XXY= -0.4015 XXZ= -0.0000 XZZ= -0.3217 YZZ= 0.3757 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.4071 YYYY= -133.2651 ZZZZ= -40.5604 XXXY= -46.5269 XXXZ= -0.0000 YYYX= -42.8751 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -53.2180 XXZZ= -39.4207 YYZZ= -29.7385 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -17.6142 N-N= 1.019274816478D+02 E-N=-1.480524853203D+03 KE= 5.371944191367D+02 Symmetry A' KE= 4.874451334207D+02 Symmetry A" KE= 4.974928571604D+01 B after Tr= -0.051688 -0.000000 -0.031254 Rot= 0.999972 0.000000 -0.007459 0.000000 Ang= -0.85 deg. Final structure in terms of initial Z-matrix: C C,1,B1 Cl,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51868488 B2=1.82180796 B3=1.09169249 B4=1.09169249 B5=1.0972978 B6=1.09396545 B7=1.09396545 A1=111.58394338 A2=112.00958956 A3=112.00958956 A4=109.25591783 A5=111.18347498 A6=111.18347498 D1=118.66342235 D2=-118.66342235 D3=180. D4=-60.46439234 D5=60.46439234 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C2H5Cl1\BESSELMAN\21-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H5Cl\\0,1\C,-0.00 19370963,0.,-0.0040138249\C,-0.0127592294,0.,1.5146324992\Cl,1.6764841 619,0.,2.1968648742\H,-0.501144639,0.8880971053,1.9202871805\H,-0.5011 44639,-0.8880971053,1.9202871805\H,-1.0352415016,0.,-0.3732623318\H,0. 5037125006,0.8874888466,-0.3957311222\H,0.5037125006,-0.8874888466,-0. 3957311222\\Version=ES64L-G16RevC.01\State=1-A'\HF=-539.4262593\RMSD=9 .321e-09\RMSF=2.544e-05\Dipole=-0.7956232,0.,-0.4050492\Quadrupole=0.3 546375,0.0301944,-0.3848319,0.,-0.3366529,0.\PG=CS [SG(C2H1Cl1),X(H4)] \\@ The archive entry for this job was punched. TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 2 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:24:56 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-13362/535862/Gau-14278.chk" ------ C2H5Cl ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0019370963,0.,-0.0040138249 C,0,-0.0127592294,0.,1.5146324992 Cl,0,1.6764841619,0.,2.1968648742 H,0,-0.501144639,0.8880971053,1.9202871805 H,0,-0.501144639,-0.8880971053,1.9202871805 H,0,-1.0352415016,0.,-0.3732623318 H,0,0.5037125006,0.8874888466,-0.3957311222 H,0,0.5037125006,-0.8874888466,-0.3957311222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0973 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8218 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0917 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.2559 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.1835 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.1835 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3468 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.3468 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.4382 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.5839 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.0096 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.0096 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 106.0015 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 106.0015 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.8796 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -61.3366 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.3366 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.4644 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 58.199 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -179.1278 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.4644 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 179.1278 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -58.199 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 -0.001937 0.000000 -0.004014 2 6 0 -0.012759 -0.000000 1.514632 3 17 0 1.676484 0.000000 2.196865 4 1 0 -0.501145 0.888097 1.920287 5 1 0 -0.501145 -0.888097 1.920287 6 1 0 -1.035242 -0.000000 -0.373262 7 1 0 0.503713 0.887489 -0.395731 8 1 0 0.503713 -0.887489 -0.395731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518685 0.000000 3 Cl 2.767845 1.821808 0.000000 4 H 2.177351 1.091692 2.367969 0.000000 5 H 2.177351 1.091692 2.367969 1.776194 0.000000 6 H 1.097298 2.147002 3.736176 2.516813 2.516813 7 H 1.093965 2.168840 2.980702 2.524615 3.086484 8 H 1.093965 2.168840 2.980702 3.086484 2.524615 6 7 8 6 H 0.000000 7 H 1.776660 0.000000 8 H 1.776660 1.774978 0.000000 Stoichiometry C2H5Cl Framework group CS[SG(C2HCl),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512038 0.679243 -0.000000 2 6 0 0.000000 0.821179 0.000000 3 17 0 -0.825570 -0.802834 0.000000 4 1 0 -0.361961 1.342773 0.888097 5 1 0 -0.361961 1.342773 -0.888097 6 1 0 1.969145 1.676798 -0.000000 7 1 0 1.858622 0.141653 0.887489 8 1 0 1.858622 0.141653 -0.887489 --------------------------------------------------------------------- Rotational constants (GHZ): 31.4280276 5.3542437 4.8540804 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 42 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 59 basis functions, 128 primitive gaussians, 59 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 101.9274816478 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T EigKep= 7.90D-03 NBF= 42 17 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/535862/Gau-14278.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 (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') Keep R1 ints in memory in symmetry-blocked form, NReq=12145589. 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) = -539.426259336 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 59 NOA= 17 NOB= 17 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=12111000. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.40D-15 4.76D-09 XBig12= 2.19D+01 2.11D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.40D-15 4.76D-09 XBig12= 1.10D+00 3.23D-01. 21 vectors produced by pass 2 Test12= 3.40D-15 4.76D-09 XBig12= 1.88D-02 2.83D-02. 21 vectors produced by pass 3 Test12= 3.40D-15 4.76D-09 XBig12= 4.10D-05 1.67D-03. 21 vectors produced by pass 4 Test12= 3.40D-15 4.76D-09 XBig12= 4.21D-08 5.65D-05. 10 vectors produced by pass 5 Test12= 3.40D-15 4.76D-09 XBig12= 2.25D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.40D-15 4.76D-09 XBig12= 2.08D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 118 with 21 vectors. Isotropic polarizability for W= 0.000000 31.43 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52825 -10.24935 -10.19499 -9.44478 -7.20864 Alpha occ. eigenvalues -- -7.19896 -7.19887 -0.84992 -0.74305 -0.62205 Alpha occ. eigenvalues -- -0.47702 -0.45073 -0.40954 -0.37866 -0.37095 Alpha occ. eigenvalues -- -0.29280 -0.29154 Alpha virt. eigenvalues -- 0.02762 0.09666 0.13469 0.13923 0.16215 Alpha virt. eigenvalues -- 0.17510 0.20897 0.39880 0.44261 0.46722 Alpha virt. eigenvalues -- 0.46799 0.49834 0.53282 0.57636 0.61659 Alpha virt. eigenvalues -- 0.63155 0.66816 0.84210 0.86168 0.86854 Alpha virt. eigenvalues -- 0.88073 0.89524 0.90891 0.94810 0.98299 Alpha virt. eigenvalues -- 1.01398 1.02635 1.17053 1.46172 1.51501 Alpha virt. eigenvalues -- 1.56558 1.90659 1.95029 1.95980 2.19899 Alpha virt. eigenvalues -- 2.24030 2.29462 2.31352 2.56604 4.08721 Alpha virt. eigenvalues -- 4.26945 4.35943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091665 0.353238 -0.060878 -0.036580 -0.036580 0.358999 2 C 0.353238 5.110436 0.234102 0.374330 0.374330 -0.026542 3 Cl -0.060878 0.234102 17.017924 -0.046830 -0.046830 0.004866 4 H -0.036580 0.374330 -0.046830 0.552489 -0.035595 -0.001736 5 H -0.036580 0.374330 -0.046830 -0.035595 0.552489 -0.001736 6 H 0.358999 -0.026542 0.004866 -0.001736 -0.001736 0.565257 7 H 0.382831 -0.035586 0.000298 -0.004521 0.004702 -0.027866 8 H 0.382831 -0.035586 0.000298 0.004702 -0.004521 -0.027866 7 8 1 C 0.382831 0.382831 2 C -0.035586 -0.035586 3 Cl 0.000298 0.000298 4 H -0.004521 0.004702 5 H 0.004702 -0.004521 6 H -0.027866 -0.027866 7 H 0.537397 -0.028804 8 H -0.028804 0.537397 Mulliken charges: 1 1 C -0.435528 2 C -0.348724 3 Cl -0.102951 4 H 0.193741 5 H 0.193741 6 H 0.156626 7 H 0.171547 8 H 0.171547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064192 2 C 0.038758 3 Cl -0.102951 APT charges: 1 1 C 0.022574 2 C 0.435472 3 Cl -0.358371 4 H -0.042353 5 H -0.042353 6 H -0.016878 7 H 0.000954 8 H 0.000954 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007604 2 C 0.350767 3 Cl -0.358371 Electronic spatial extent (au): = 285.8386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2003 Y= 1.9258 Z= -0.0000 Tot= 2.2693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6987 YY= -25.5631 ZZ= -26.0700 XY= -0.3605 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5881 YY= 0.5475 ZZ= 0.0406 XY= -0.3605 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7748 YYY= -1.4365 ZZZ= -0.0000 XYY= -1.5880 XXY= -0.4015 XXZ= -0.0000 XZZ= -0.3217 YZZ= 0.3757 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -202.4071 YYYY= -133.2651 ZZZZ= -40.5604 XXXY= -46.5269 XXXZ= -0.0000 YYYX= -42.8751 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -53.2180 XXZZ= -39.4207 YYZZ= -29.7385 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -17.6142 N-N= 1.019274816478D+02 E-N=-1.480524850415D+03 KE= 5.371944180388D+02 Symmetry A' KE= 4.874451326179D+02 Symmetry A" KE= 4.974928542090D+01 Exact polarizability: 32.735 6.730 35.741 0.000 0.000 25.810 Approx polarizability: 40.178 9.215 49.981 -0.000 -0.000 34.746 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 --- -0.0040 0.0042 0.0044 1.7134 4.7159 7.5375 Low frequencies --- 265.0095 330.8930 657.1999 Diagonal vibrational polarizability: 1.9217860 2.4476955 0.3512357 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 -- 265.0095 330.8930 657.1999 Red. masses -- 1.0922 3.2296 4.7939 Frc consts -- 0.0452 0.2083 1.2199 IR Inten -- 0.0954 3.3569 32.3741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.20 -0.21 -0.00 0.10 0.05 0.00 2 6 0.00 -0.00 -0.07 -0.15 0.13 -0.00 0.09 0.46 -0.00 3 17 0.00 0.00 0.03 0.15 0.05 0.00 -0.08 -0.18 0.00 4 1 -0.03 0.05 -0.11 -0.13 0.13 0.01 -0.00 0.30 0.04 5 1 0.03 -0.05 -0.11 -0.13 0.13 -0.01 -0.00 0.30 -0.04 6 1 -0.00 0.00 0.61 0.17 -0.39 0.00 0.63 -0.19 0.00 7 1 -0.11 -0.48 -0.24 -0.41 -0.36 -0.01 -0.18 -0.15 -0.01 8 1 0.11 0.48 -0.24 -0.41 -0.36 0.01 -0.18 -0.15 0.01 4 5 6 A" A' A" Frequencies -- 797.3514 989.4985 1092.4954 Red. masses -- 1.1072 1.9696 1.2442 Frc consts -- 0.4147 1.1362 0.8749 IR Inten -- 3.6152 19.8930 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 0.20 0.08 0.00 0.00 -0.00 -0.08 2 6 -0.00 -0.00 0.09 -0.19 -0.07 -0.00 -0.00 0.00 0.12 3 17 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.00 -0.02 4 1 -0.35 0.32 -0.25 -0.37 -0.15 -0.02 0.23 0.54 -0.09 5 1 0.35 -0.32 -0.25 -0.37 -0.15 0.02 -0.23 -0.54 -0.09 6 1 -0.00 0.00 -0.17 0.70 -0.17 0.00 -0.00 0.00 0.20 7 1 0.39 -0.08 -0.18 -0.03 -0.18 -0.06 -0.32 0.08 0.10 8 1 -0.39 0.08 -0.18 -0.03 -0.18 0.06 0.32 -0.08 0.10 7 8 9 A' A" A' Frequencies -- 1098.5629 1290.1883 1340.5145 Red. masses -- 1.9648 1.2079 1.2256 Frc consts -- 1.3971 1.1847 1.2976 IR Inten -- 1.3132 0.5472 46.3486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.16 -0.00 0.00 0.00 0.11 -0.00 0.06 -0.00 2 6 0.19 -0.10 0.00 -0.00 0.00 -0.07 -0.10 -0.08 -0.00 3 17 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 4 1 0.04 -0.21 -0.01 0.56 0.20 0.05 0.52 0.42 -0.03 5 1 0.04 -0.21 0.01 -0.56 -0.20 0.05 0.52 0.42 0.03 6 1 0.46 -0.13 0.00 0.00 -0.00 -0.18 0.20 -0.04 0.00 7 1 -0.51 -0.19 -0.06 0.31 -0.10 -0.07 -0.02 -0.08 -0.07 8 1 -0.51 -0.19 0.06 -0.31 0.10 -0.07 -0.02 -0.08 0.07 10 11 12 A' A" A' Frequencies -- 1440.8264 1514.3099 1519.4278 Red. masses -- 1.2375 1.0386 1.0890 Frc consts -- 1.5137 1.4032 1.4813 IR Inten -- 4.5483 6.8386 1.1651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.01 0.00 2 6 0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.07 0.05 0.00 3 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 1 -0.01 -0.08 0.03 0.04 -0.02 0.00 0.34 -0.40 0.41 5 1 -0.01 -0.08 -0.03 -0.04 0.02 0.00 0.34 -0.40 -0.41 6 1 0.52 -0.29 0.00 0.00 -0.00 0.70 0.07 -0.03 -0.00 7 1 0.51 0.15 -0.15 0.35 0.36 0.05 -0.09 0.14 0.13 8 1 0.51 0.15 0.15 -0.35 -0.36 0.05 -0.09 0.14 -0.13 13 14 15 A' A' A' Frequencies -- 1531.3469 3055.1573 3104.4017 Red. masses -- 1.0540 1.0387 1.0613 Frc consts -- 1.4562 5.7121 6.0264 IR Inten -- 2.5127 16.7580 10.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.05 -0.02 -0.00 -0.00 0.03 0.00 2 6 0.01 -0.04 0.00 -0.00 0.00 0.00 0.04 -0.05 -0.00 3 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 -0.05 0.15 -0.13 0.00 -0.01 -0.02 -0.22 0.30 0.56 5 1 -0.05 0.15 0.13 0.00 -0.01 0.02 -0.22 0.30 -0.56 6 1 0.28 -0.16 -0.00 0.31 0.69 -0.00 -0.07 -0.16 -0.00 7 1 -0.18 0.48 0.38 0.13 -0.23 0.37 0.06 -0.08 0.15 8 1 -0.18 0.48 -0.38 0.13 -0.23 -0.37 0.06 -0.08 -0.15 16 17 18 A' A" A" Frequencies -- 3126.3047 3139.8870 3168.0546 Red. masses -- 1.0938 1.1054 1.1103 Frc consts -- 6.2986 6.4209 6.5656 IR Inten -- 28.4646 4.0117 22.9721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.00 0.00 0.00 -0.08 -0.00 -0.00 -0.04 2 6 0.01 -0.02 0.00 -0.00 0.00 0.04 0.00 -0.00 -0.09 3 17 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 -0.08 0.10 0.19 0.11 -0.15 -0.26 -0.22 0.29 0.51 5 1 -0.08 0.10 -0.19 -0.11 0.15 -0.26 0.22 -0.29 0.51 6 1 0.26 0.55 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.01 7 1 -0.16 0.24 -0.42 0.19 -0.31 0.50 0.10 -0.16 0.26 8 1 -0.16 0.24 0.42 -0.19 0.31 0.50 -0.10 0.16 0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 64.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 57.424577 337.067436 371.798783 X 0.790943 -0.611890 0.000000 Y 0.611890 0.790943 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.50831 0.25696 0.23296 Rotational constants (GHZ): 31.42803 5.35424 4.85408 Zero-point vibrational energy 176218.5 (Joules/Mol) 42.11723 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.29 476.08 945.56 1147.21 1423.67 (Kelvin) 1571.86 1580.59 1856.29 1928.70 2073.03 2178.75 2186.12 2203.27 4395.69 4466.54 4498.06 4517.60 4558.12 Zero-point correction= 0.067118 (Hartree/Particle) Thermal correction to Energy= 0.071140 Thermal correction to Enthalpy= 0.072084 Thermal correction to Gibbs Free Energy= 0.040888 Sum of electronic and zero-point Energies= -539.359141 Sum of electronic and thermal Energies= -539.355120 Sum of electronic and thermal Enthalpies= -539.354176 Sum of electronic and thermal Free Energies= -539.385371 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.641 12.421 65.657 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 23.491 Vibrational 42.863 6.459 3.778 Vibration 1 0.671 1.737 1.629 Vibration 2 0.713 1.614 1.256 Q Log10(Q) Ln(Q) Total Bot 0.155916D-18 -18.807110 -43.304971 Total V=0 0.116154D+13 12.065034 27.780768 Vib (Bot) 0.255081D-30 -30.593322 -70.443726 Vib (Bot) 1 0.731103D+00 -0.136022 -0.313201 Vib (Bot) 2 0.564362D+00 -0.248443 -0.572060 Vib (V=0) 0.190030D+01 0.278822 0.642012 Vib (V=0) 1 0.138573D+01 0.141677 0.326224 Vib (V=0) 2 0.125399D+01 0.098295 0.226332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201282D+08 7.303805 16.817633 Rotational 0.303673D+05 4.482407 10.321123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042303 0.000000000 -0.000087487 2 6 0.000034097 0.000000000 0.000037165 3 17 0.000011984 0.000000000 -0.000000692 4 1 -0.000010228 -0.000000874 -0.000015580 5 1 -0.000010228 0.000000874 -0.000015580 6 1 0.000000391 0.000000000 0.000014730 7 1 0.000008143 0.000006386 0.000033722 8 1 0.000008143 -0.000006386 0.000033722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087487 RMS 0.000025441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040306 RMS 0.000016439 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 --- 0.00300 0.04490 0.04607 0.04730 0.06241 Eigenvalues --- 0.12345 0.12620 0.12960 0.13939 0.17879 Eigenvalues --- 0.20612 0.22573 0.31174 0.33787 0.34297 Eigenvalues --- 0.34532 0.35037 0.35244 Angle between quadratic step and forces= 23.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014371 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86990 0.00001 0.00000 0.00012 0.00012 2.87002 R2 2.07359 -0.00001 0.00000 -0.00004 -0.00004 2.07355 R3 2.06730 -0.00000 0.00000 -0.00002 -0.00002 2.06728 R4 2.06730 -0.00000 0.00000 -0.00002 -0.00002 2.06728 R5 3.44272 0.00001 0.00000 -0.00004 -0.00004 3.44268 R6 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06300 R7 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06300 A1 1.90688 -0.00000 0.00000 -0.00001 -0.00001 1.90686 A2 1.94052 -0.00004 0.00000 -0.00030 -0.00030 1.94021 A3 1.94052 -0.00004 0.00000 -0.00030 -0.00030 1.94021 A4 1.89101 0.00003 0.00000 0.00024 0.00024 1.89125 A5 1.89101 0.00003 0.00000 0.00024 0.00024 1.89125 A6 1.89260 0.00004 0.00000 0.00017 0.00017 1.89277 A7 1.94751 -0.00000 0.00000 -0.00001 -0.00001 1.94750 A8 1.95494 -0.00002 0.00000 -0.00013 -0.00013 1.95481 A9 1.95494 -0.00002 0.00000 -0.00013 -0.00013 1.95481 A10 1.85007 0.00001 0.00000 0.00014 0.00014 1.85022 A11 1.85007 0.00001 0.00000 0.00014 0.00014 1.85022 A12 1.90031 0.00001 0.00000 0.00001 0.00001 1.90031 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07053 0.00001 0.00000 0.00009 0.00009 -1.07044 D3 1.07053 -0.00001 0.00000 -0.00009 -0.00009 1.07044 D4 -1.05530 0.00001 0.00000 0.00010 0.00010 -1.05520 D5 1.01576 0.00001 0.00000 0.00019 0.00019 1.01595 D6 -3.12637 -0.00000 0.00000 0.00001 0.00001 -3.12636 D7 1.05530 -0.00001 0.00000 -0.00010 -0.00010 1.05520 D8 3.12637 0.00000 0.00000 -0.00001 -0.00001 3.12636 D9 -1.01576 -0.00001 0.00000 -0.00019 -0.00019 -1.01595 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-2.898815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5187 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,7) 1.094 -DE/DX = 0.0 ! ! R4 R(1,8) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8218 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.2559 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1835 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1835 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3468 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.3468 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.4382 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5839 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0096 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.0096 -DE/DX = 0.0 ! ! A10 A(3,2,4) 106.0015 -DE/DX = 0.0 ! ! A11 A(3,2,5) 106.0015 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.8796 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -61.3366 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.3366 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.4644 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 58.199 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -179.1278 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.4644 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 179.1278 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -58.199 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.892794D+00 0.226925D+01 0.756942D+01 x -0.795623D+00 -0.202227D+01 -0.674557D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.405049D+00 -0.102953D+01 -0.343415D+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 0.314287D+02 0.465726D+01 0.518190D+01 aniso 0.146177D+02 0.216612D+01 0.241013D+01 xx 0.368763D+02 0.546450D+01 0.608008D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.258101D+02 0.382467D+01 0.425551D+01 zx 0.637093D+01 0.944075D+00 0.105042D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.315998D+02 0.468260D+01 0.521010D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00509872 -0.00000000 0.00670340 6 -2.56165606 0.00000000 -1.27707512 17 -2.26230551 0.00000000 -4.70675399 1 -3.66351356 -1.67826030 -0.80239556 1 -3.66351356 1.67826030 -0.80239556 1 -0.25896646 -0.00000000 2.06341307 1 1.09828633 -1.67711086 -0.50899906 1 1.09828633 1.67711086 -0.50899906 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.892794D+00 0.226925D+01 0.756942D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.892794D+00 0.226925D+01 0.756942D+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 0.314287D+02 0.465726D+01 0.518190D+01 aniso 0.146177D+02 0.216612D+01 0.241013D+01 xx 0.275342D+02 0.408015D+01 0.453977D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.258101D+02 0.382467D+01 0.425551D+01 zx 0.161489D+01 0.239303D+00 0.266260D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.409419D+02 0.606696D+01 0.675040D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C2H5Cl1\BESSELMAN\21-Oct-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H5Cl\\0,1\C,-0.0019370963,0.,-0.0040138249\C,-0.0127592294,0.,1 .5146324992\Cl,1.6764841619,0.,2.1968648742\H,-0.501144639,0.888097105 3,1.9202871805\H,-0.501144639,-0.8880971053,1.9202871805\H,-1.03524150 16,0.,-0.3732623318\H,0.5037125006,0.8874888466,-0.3957311222\H,0.5037 125006,-0.8874888466,-0.3957311222\\Version=ES64L-G16RevC.01\State=1-A '\HF=-539.4262593\RMSD=3.904e-09\RMSF=2.544e-05\ZeroPoint=0.0671181\Th ermal=0.0711396\ETot=-539.3551197\HTot=-539.3541755\GTot=-539.3853714\ Dipole=-0.7956228,0.,-0.4050492\DipoleDeriv=-0.0131653,0.,-0.0864281,0 .,0.0895315,0.,-0.0205023,0.,-0.0086457,0.741297,0.,0.3359483,0.,0.180 1129,0.,0.2920283,0.,0.3850074,-0.5381419,0.,-0.2370583,0.,-0.1900187, 0.,-0.1712201,0.,-0.3469525,-0.0832199,0.0652554,-0.0223535,0.0689846, -0.0272587,-0.0583941,-0.0231387,-0.0443402,-0.0165791,-0.0832199,-0.0 652554,-0.0223535,-0.0689846,-0.0272587,0.0583941,-0.0231387,0.0443402 ,-0.0165791,-0.1099175,0.,-0.0705303,0.,0.082146,0.,-0.0889663,0.,-0.0 228629,0.0431837,-0.0719244,0.0513877,-0.0667056,-0.0536272,0.0614829, 0.0174689,0.0310956,0.0133059,0.0431837,0.0719244,0.0513877,0.0667056, -0.0536272,-0.0614829,0.0174689,-0.0310956,0.0133059\Polar=36.8762973, 0.,25.8101255,6.370931,0.,31.5997507\Quadrupole=0.3546377,0.0301946,-0 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 20.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:25:03 2020.