Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385856/Gau-407011.inp" -scrdir="/scratch/webmo-1704971/385856/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 407012. 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 17-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C2H2NCl trichloroacetonitrile ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -1.35424 0.73324 0. N -2.39682 1.29775 0. Cl 1.30597 1.17985 0. Cl 0.12087 -1.00892 1.43703 Cl 0.12087 -1.00892 -1.43703 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(1,4) 1.76 estimate D2E/DX2 ! ! R3 R(1,5) 1.76 estimate D2E/DX2 ! ! R4 R(1,6) 1.76 estimate D2E/DX2 ! ! R5 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 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= 27 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 -1.354235 0.733244 0.000000 3 7 0 -2.396821 1.297746 0.000000 4 17 0 1.305967 1.179852 0.000000 5 17 0 0.120866 -1.008923 1.437034 6 17 0 0.120866 -1.008923 -1.437034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.725600 1.185600 0.000000 4 Cl 1.760000 2.697431 3.704664 0.000000 5 Cl 1.760000 2.697431 3.704664 2.874068 0.000000 6 Cl 1.760000 2.697431 3.704664 2.874068 2.874068 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.022869 2 6 0 -0.000000 -0.000000 1.562869 3 7 0 -0.000000 -0.000000 2.748469 4 17 0 -0.000000 1.659344 -0.563798 5 17 0 1.437034 -0.829672 -0.563798 6 17 0 -1.437034 -0.829672 -0.563798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7496120 1.6153974 1.6153974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 71 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 186 basis functions, 303 primitive gaussians, 198 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 401.9334413334 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 186 RedAO= T EigKep= 2.80D-05 NBF= 117 69 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 117 69 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=227278779. 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) = -1511.61959646 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60430-101.60430-101.60430 -14.36776 -10.42179 Alpha occ. eigenvalues -- -10.26821 -9.51913 -9.51913 -9.51912 -7.28466 Alpha occ. eigenvalues -- -7.28466 -7.28466 -7.27327 -7.27327 -7.27327 Alpha occ. eigenvalues -- -7.27320 -7.27320 -7.27320 -0.99980 -0.93521 Alpha occ. eigenvalues -- -0.87930 -0.87930 -0.72231 -0.57900 -0.52550 Alpha occ. eigenvalues -- -0.52550 -0.41613 -0.39848 -0.39848 -0.37650 Alpha occ. eigenvalues -- -0.37650 -0.36974 -0.34903 -0.34903 -0.33798 Alpha virt. eigenvalues -- -0.07371 -0.06675 -0.06675 -0.00881 0.02193 Alpha virt. eigenvalues -- 0.02193 0.02319 0.03476 0.03476 0.06575 Alpha virt. eigenvalues -- 0.07765 0.07765 0.07904 0.08651 0.08651 Alpha virt. eigenvalues -- 0.11268 0.11512 0.11769 0.11769 0.12502 Alpha virt. eigenvalues -- 0.12891 0.12891 0.15185 0.16449 0.16449 Alpha virt. eigenvalues -- 0.22940 0.24330 0.24330 0.26347 0.27440 Alpha virt. eigenvalues -- 0.31011 0.31011 0.36202 0.36202 0.36339 Alpha virt. eigenvalues -- 0.36868 0.39429 0.39429 0.41007 0.41007 Alpha virt. eigenvalues -- 0.41525 0.42589 0.43737 0.44042 0.44042 Alpha virt. eigenvalues -- 0.46164 0.47012 0.47012 0.52879 0.52879 Alpha virt. eigenvalues -- 0.60136 0.60136 0.62352 0.62352 0.62673 Alpha virt. eigenvalues -- 0.64092 0.66697 0.70228 0.70228 0.72094 Alpha virt. eigenvalues -- 0.81184 0.81886 0.81886 0.85890 0.85890 Alpha virt. eigenvalues -- 0.90265 0.92430 0.99101 1.04383 1.04383 Alpha virt. eigenvalues -- 1.05207 1.05207 1.17712 1.20053 1.20053 Alpha virt. eigenvalues -- 1.25824 1.28071 1.28071 1.29872 1.29872 Alpha virt. eigenvalues -- 1.40286 1.77418 1.77418 1.90548 2.07316 Alpha virt. eigenvalues -- 2.21692 2.22821 2.22821 2.26811 2.27865 Alpha virt. eigenvalues -- 2.27865 2.31080 2.31080 2.32248 2.34955 Alpha virt. eigenvalues -- 2.34955 2.36790 2.38667 2.38667 2.43891 Alpha virt. eigenvalues -- 2.43891 2.48357 2.52971 2.55440 2.55440 Alpha virt. eigenvalues -- 2.57960 2.67067 2.67067 2.82270 2.82270 Alpha virt. eigenvalues -- 2.91264 3.13584 3.20153 3.20153 3.28582 Alpha virt. eigenvalues -- 3.28582 3.37275 3.39449 3.39449 3.49018 Alpha virt. eigenvalues -- 3.49018 3.53084 3.53084 3.66213 3.80418 Alpha virt. eigenvalues -- 4.00400 4.00400 4.54678 4.76161 4.76161 Alpha virt. eigenvalues -- 5.05998 5.05998 5.53341 9.71272 9.74041 Alpha virt. eigenvalues -- 9.74041 23.43357 23.98787 25.83211 25.87786 Alpha virt. eigenvalues -- 25.87786 25.97377 26.04849 26.04849 27.21197 Alpha virt. eigenvalues -- 27.21197 27.42091 35.71518 215.72400 215.73625 Alpha virt. eigenvalues -- 215.73625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.009645 -1.852696 0.259599 -0.369568 -0.369568 -0.369568 2 C -1.852696 7.213081 0.326845 0.333196 0.333196 0.333196 3 N 0.259599 0.326845 6.653784 -0.019145 -0.019145 -0.019145 4 Cl -0.369568 0.333196 -0.019145 17.088340 0.120679 0.120679 5 Cl -0.369568 0.333196 -0.019145 0.120679 17.088340 0.120679 6 Cl -0.369568 0.333196 -0.019145 0.120679 0.120679 17.088340 Mulliken charges: 1 1 C 1.692155 2 C -0.686818 3 N -0.182794 4 Cl -0.274181 5 Cl -0.274181 6 Cl -0.274181 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.692155 2 C -0.686818 3 N -0.182794 4 Cl -0.274181 5 Cl -0.274181 6 Cl -0.274181 Electronic spatial extent (au): = 925.8102 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.4356 Tot= 2.4356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6626 YY= -52.6626 ZZ= -63.1731 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5035 YY= 3.5035 ZZ= -7.0070 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.1505 ZZZ= -40.0310 XYY= -0.0000 XXY= -5.1505 XXZ= -6.6443 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.6443 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.8986 YYYY= -347.8986 ZZZZ= -574.0791 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -6.8824 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -115.9662 XXZZ= -137.4939 YYZZ= -137.4939 XXYZ= 6.8824 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.019334413334D+02 E-N=-4.389437595163D+03 KE= 1.507749324091D+03 Symmetry A' KE= 9.976880626761D+02 Symmetry A" KE= 5.100612614145D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034702627 0.018789560 -0.000000000 2 6 -0.033975122 0.018395656 -0.000000000 3 7 0.066725073 -0.036127950 0.000000000 4 17 0.007620677 0.012520144 0.000000000 5 17 -0.002834001 -0.006788705 0.012677170 6 17 -0.002834001 -0.006788705 -0.012677170 ------------------------------------------------------------------- Cartesian Forces: Max 0.066725073 RMS 0.022915278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075877956 RMS 0.021497676 Search for a local minimum. Step number 1 out of a maximum of 27 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 R5 R1 0.28519 R2 0.00000 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.29539 R5 0.00000 0.00000 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.00000 0.00000 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 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A6 A7 A8 D1 D2 A6 0.25000 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00238 D2 0.00000 0.00000 0.00000 0.00000 0.00238 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00238 D4 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.07857 0.08851 0.13444 Eigenvalues --- 0.25000 0.25000 0.28519 0.29539 0.29539 Eigenvalues --- 0.29539 1.12405 RFO step: Lambda=-1.26492463D-02 EMin= 4.52788130D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06619984 RMS(Int)= 0.00058546 Iteration 2 RMS(Cart)= 0.00048025 RMS(Int)= 0.00042013 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00042013 ClnCor: largest displacement from symmetrization is 5.39D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03724 0.00000 -0.12504 -0.12504 2.78514 R2 3.32592 0.01405 0.00000 0.04560 0.04598 3.37190 R3 3.32592 0.01405 0.00000 0.04560 0.04598 3.37190 R4 3.32592 0.01405 0.00000 0.04560 0.04598 3.37190 R5 2.24046 -0.07588 0.00000 -0.06675 -0.06675 2.17371 A1 1.91063 -0.00153 0.00000 -0.02312 -0.02320 1.88744 A2 1.91063 -0.00240 0.00000 -0.02406 -0.02320 1.88744 A3 1.91063 -0.00470 0.00000 -0.02512 -0.02320 1.88744 A4 1.91063 0.00062 0.00000 0.02274 0.02262 1.93325 A5 1.91063 0.00377 0.00000 0.02476 0.02262 1.93325 A6 1.91063 0.00424 0.00000 0.02480 0.02262 1.93325 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09440 0.00297 0.00000 0.02912 0.02899 -2.06540 D2 2.09440 -0.00245 0.00000 -0.02853 -0.02899 2.06540 D3 -2.09440 0.00322 0.00000 0.02966 0.02899 -2.06540 D4 2.09440 0.00567 0.00000 0.05819 0.05799 2.15238 Item Value Threshold Converged? Maximum Force 0.075878 0.000450 NO RMS Force 0.021498 0.000300 NO Maximum Displacement 0.149082 0.001800 NO RMS Displacement 0.065788 0.001200 NO Predicted change in Energy=-6.562950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010360 0.005609 0.000000 2 6 0 -1.306408 0.707348 -0.000000 3 7 0 -2.317930 1.255031 -0.000000 4 17 0 1.285562 1.232163 0.000000 5 17 0 0.074546 -1.004474 1.468458 6 17 0 0.074546 -1.004474 -1.468458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473830 0.000000 3 N 2.624106 1.150276 0.000000 4 Cl 1.784334 2.644567 3.603564 0.000000 5 Cl 1.784334 2.644567 3.603564 2.936916 0.000000 6 Cl 1.784334 2.644567 3.603564 2.936916 2.936916 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.016054 2 6 0 -0.000000 -0.000000 1.489884 3 7 0 -0.000000 -0.000000 2.640160 4 17 0 -0.000000 1.695629 -0.539544 5 17 0 1.468458 -0.847815 -0.539544 6 17 0 -1.468458 -0.847815 -0.539544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6755325 1.6538280 1.6538280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 71 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 186 basis functions, 303 primitive gaussians, 198 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 401.3397968028 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 186 RedAO= T EigKep= 2.65D-05 NBF= 117 69 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 117 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385856/Gau-407012.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 (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=227278779. 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) = -1511.62666421 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014531197 0.007867842 -0.000000000 2 6 0.005292935 -0.002865833 -0.000000000 3 7 0.001632822 -0.000884083 0.000000000 4 17 0.003768234 0.000904760 0.000000000 5 17 0.001918603 -0.002511343 0.002242833 6 17 0.001918603 -0.002511343 -0.002242833 ------------------------------------------------------------------- Cartesian Forces: Max 0.014531197 RMS 0.004458382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007875785 RMS 0.002708771 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.07D-03 DEPred=-6.56D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6499D-01 Trust test= 1.08D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.25537 R2 0.01262 0.29012 R3 0.01262 -0.00527 0.29012 R4 0.01262 -0.00527 -0.00527 0.29012 R5 -0.03154 0.01521 0.01521 0.01521 1.13632 A1 -0.01137 0.00443 0.00443 0.00443 -0.02158 A2 -0.00814 0.00325 0.00325 0.00325 -0.01344 A3 0.00039 0.00014 0.00014 0.00014 0.00809 A4 0.01452 -0.00557 -0.00557 -0.00557 0.02969 A5 0.00278 -0.00129 -0.00129 -0.00129 0.00010 A6 0.00104 -0.00066 -0.00066 -0.00066 -0.00429 A7 -0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.01088 0.00396 0.00396 0.00396 -0.02751 D2 0.00904 -0.00329 -0.00329 -0.00329 0.02287 D3 -0.01194 0.00434 0.00434 0.00434 -0.03017 D4 -0.02098 0.00763 0.00763 0.00763 -0.05304 A1 A2 A3 A4 A5 A1 0.24766 A2 -0.00210 0.24828 A3 -0.00145 -0.00070 0.25128 A4 0.00254 0.00245 0.00222 0.24743 A5 0.00166 0.00106 -0.00051 -0.00225 0.24992 A6 0.00153 0.00085 -0.00092 -0.00220 0.00024 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00080 -0.00128 -0.00254 0.00028 0.00201 D2 0.00066 0.00106 0.00212 -0.00022 -0.00167 D3 -0.00088 -0.00141 -0.00279 0.00031 0.00221 D4 -0.00155 -0.00247 -0.00491 0.00053 0.00388 A6 A7 A8 D1 D2 A6 0.25060 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00227 0.00000 0.00000 0.00402 D2 -0.00189 -0.00000 -0.00000 -0.00137 0.00352 D3 0.00249 0.00000 0.00000 0.00180 -0.00150 D4 0.00438 0.00000 0.00000 0.00316 -0.00264 D3 D4 D3 0.00434 D4 0.00346 0.00848 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.08009 0.09124 0.13848 Eigenvalues --- 0.23574 0.25000 0.26033 0.29242 0.29539 Eigenvalues --- 0.29539 1.14052 RFO step: Lambda=-6.25993542D-04 EMin= 4.52788130D-02 Quartic linear search produced a step of 0.08782. Iteration 1 RMS(Cart)= 0.01077493 RMS(Int)= 0.00027971 Iteration 2 RMS(Cart)= 0.00023015 RMS(Int)= 0.00018809 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018809 ClnCor: largest displacement from symmetrization is 5.70D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78514 -0.00788 -0.01098 -0.02436 -0.03534 2.74980 R2 3.37190 0.00336 0.00404 0.01033 0.01442 3.38633 R3 3.37190 0.00336 0.00404 0.01033 0.01442 3.38633 R4 3.37190 0.00336 0.00404 0.01033 0.01442 3.38633 R5 2.17371 -0.00186 -0.00586 0.00046 -0.00540 2.16830 A1 1.88744 0.00068 -0.00204 0.01660 0.01466 1.90209 A2 1.88744 0.00108 -0.00204 0.01654 0.01466 1.90209 A3 1.88744 0.00213 -0.00204 0.01649 0.01466 1.90209 A4 1.93325 -0.00020 0.00199 -0.01573 -0.01415 1.91910 A5 1.93325 -0.00165 0.00199 -0.01569 -0.01415 1.91910 A6 1.93325 -0.00186 0.00199 -0.01570 -0.01415 1.91910 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.06540 -0.00137 0.00255 -0.02114 -0.01845 -2.08386 D2 2.06540 0.00118 -0.00255 0.02114 0.01845 2.08386 D3 -2.06540 -0.00154 0.00255 -0.02107 -0.01845 -2.08386 D4 2.15238 -0.00272 0.00509 -0.04221 -0.03691 2.11547 Item Value Threshold Converged? Maximum Force 0.007876 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.033704 0.001800 NO RMS Displacement 0.010902 0.001200 NO Predicted change in Energy=-3.565874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028195 0.015266 -0.000000 2 6 0 -1.307798 0.708101 -0.000000 3 7 0 -2.316806 1.254423 -0.000000 4 17 0 1.291183 1.227860 0.000000 5 17 0 0.080958 -1.007317 1.467499 6 17 0 0.080958 -1.007317 -1.467499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455130 0.000000 3 N 2.602546 1.147416 0.000000 4 Cl 1.791966 2.650444 3.608087 0.000000 5 Cl 1.791966 2.650444 3.608087 2.934998 0.000000 6 Cl 1.791966 2.650444 3.608087 2.934998 2.934998 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.039683 2 6 0 -0.000000 0.000000 1.494813 3 7 0 -0.000000 0.000000 2.642230 4 17 0 -0.000000 1.694522 -0.543188 5 17 0 1.467499 -0.847261 -0.543188 6 17 0 -1.467499 -0.847261 -0.543188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6777228 1.6507909 1.6507909 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 71 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 186 basis functions, 303 primitive gaussians, 198 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 401.1382924900 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 186 RedAO= T EigKep= 2.63D-05 NBF= 117 69 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 117 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385856/Gau-407012.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 (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=227278779. 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) = -1511.62702581 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420478 0.000227665 -0.000000000 2 6 0.004049810 -0.002192749 -0.000000000 3 7 -0.004490565 0.002431394 -0.000000000 4 17 0.000801784 0.000795180 0.000000000 5 17 0.000029724 -0.000630745 0.000936187 6 17 0.000029724 -0.000630745 -0.000936187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490565 RMS 0.001688854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005106550 RMS 0.001331982 Search for a local minimum. Step number 3 out of a maximum of 27 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= -3.62D-04 DEPred=-3.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 8.4853D-01 2.2312D-01 Trust test= 1.01D+00 RLast= 7.44D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27710 R2 0.02126 0.28175 R3 0.02126 -0.01365 0.28175 R4 0.02126 -0.01365 -0.01365 0.28175 R5 0.04131 0.00482 0.00482 0.00482 1.24443 A1 0.03013 -0.01334 -0.01334 -0.01334 0.00232 A2 0.02686 -0.01249 -0.01249 -0.01249 0.00389 A3 0.01811 -0.01021 -0.01021 -0.01021 0.00792 A4 -0.03310 0.01392 0.01392 0.01392 -0.00108 A5 -0.02104 0.01078 0.01078 0.01078 -0.00657 A6 -0.01934 0.01034 0.01034 0.01034 -0.00749 A7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 0.01100 -0.00279 -0.00279 -0.00279 -0.00514 D2 -0.00950 0.00241 0.00241 0.00241 0.00382 D3 0.01251 -0.00319 -0.00319 -0.00319 -0.00514 D4 0.02202 -0.00560 -0.00560 -0.00560 -0.00897 A1 A2 A3 A4 A5 A1 0.22729 A2 -0.02154 0.22991 A3 -0.01844 -0.01624 0.23959 A4 0.02322 0.02241 0.02028 0.22668 A5 0.01897 0.01713 0.01226 -0.02038 0.23633 A6 0.01834 0.01635 0.01108 -0.01994 -0.01269 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00372 -0.00470 -0.00731 0.00248 0.00607 D2 0.00306 0.00390 0.00612 -0.00201 -0.00507 D3 -0.00411 -0.00520 -0.00810 0.00273 0.00673 D4 -0.00717 -0.00910 -0.01422 0.00474 0.01179 A6 A7 A8 D1 D2 A6 0.23838 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00659 0.00000 0.00000 0.00580 D2 -0.00551 -0.00000 -0.00000 -0.00291 0.00486 D3 0.00730 0.00000 0.00000 0.00380 -0.00324 D4 0.01281 0.00000 0.00000 0.00672 -0.00572 D3 D4 D3 0.00661 D4 0.00747 0.01556 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.07921 0.08997 0.13588 Eigenvalues --- 0.22420 0.25000 0.25860 0.29539 0.29539 Eigenvalues --- 0.30282 1.24660 RFO step: Lambda=-3.54652097D-05 EMin= 4.52788130D-02 Quartic linear search produced a step of -0.00390. Iteration 1 RMS(Cart)= 0.00209300 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000060 ClnCor: largest displacement from symmetrization is 3.21D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74980 0.00050 0.00014 0.00008 0.00022 2.75002 R2 3.38633 0.00113 -0.00006 0.00438 0.00433 3.39065 R3 3.38633 0.00113 -0.00006 0.00438 0.00433 3.39065 R4 3.38633 0.00113 -0.00006 0.00438 0.00433 3.39065 R5 2.16830 0.00511 0.00002 0.00403 0.00405 2.17235 A1 1.90209 -0.00002 -0.00006 -0.00001 -0.00007 1.90202 A2 1.90209 -0.00002 -0.00006 -0.00002 -0.00007 1.90202 A3 1.90209 -0.00005 -0.00006 -0.00003 -0.00007 1.90202 A4 1.91910 0.00001 0.00006 0.00001 0.00007 1.91917 A5 1.91910 0.00004 0.00006 0.00002 0.00007 1.91917 A6 1.91910 0.00004 0.00006 0.00002 0.00007 1.91917 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.08386 0.00003 0.00007 0.00002 0.00009 -2.08377 D2 2.08386 -0.00003 -0.00007 -0.00002 -0.00009 2.08377 D3 -2.08386 0.00003 0.00007 0.00002 0.00009 -2.08377 D4 2.11547 0.00006 0.00014 0.00004 0.00018 2.11565 Item Value Threshold Converged? Maximum Force 0.005107 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.003613 0.001800 NO RMS Displacement 0.002093 0.001200 NO Predicted change in Energy=-1.773513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028117 0.015224 -0.000000 2 6 0 -1.307823 0.708114 -0.000000 3 7 0 -2.318715 1.255457 -0.000000 4 17 0 1.292860 1.229463 0.000000 5 17 0 0.081058 -1.008626 1.469411 6 17 0 0.081058 -1.008626 -1.469411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455247 0.000000 3 N 2.604806 1.149559 0.000000 4 Cl 1.794256 2.652425 3.611669 0.000000 5 Cl 1.794256 2.652425 3.611669 2.938822 0.000000 6 Cl 1.794256 2.652425 3.611669 2.938822 2.938822 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.039901 2 6 0 -0.000000 0.000000 1.495148 3 7 0 -0.000000 0.000000 2.644707 4 17 0 0.000000 1.696729 -0.543593 5 17 0 1.469411 -0.848365 -0.543593 6 17 0 -1.469411 -0.848365 -0.543593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6733599 1.6473766 1.6473766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 71 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 186 basis functions, 303 primitive gaussians, 198 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 400.6774537518 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 186 RedAO= T EigKep= 2.65D-05 NBF= 117 69 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 117 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385856/Gau-407012.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 (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=227278779. 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) = -1511.62704418 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007583 0.000004106 -0.000000000 2 6 -0.000045515 0.000024644 -0.000000000 3 7 -0.000062284 0.000033723 -0.000000000 4 17 0.000071392 0.000039997 0.000000000 5 17 0.000021995 -0.000051235 0.000059898 6 17 0.000021995 -0.000051235 -0.000059898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071392 RMS 0.000039341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122586 RMS 0.000049451 Search for a local minimum. Step number 4 out of a maximum of 27 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= -1.84D-05 DEPred=-1.77D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 8.4853D-01 2.5584D-02 Trust test= 1.04D+00 RLast= 8.53D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27458 R2 0.01765 0.27806 R3 0.01765 -0.01733 0.27806 R4 0.01765 -0.01733 -0.01733 0.27806 R5 0.02276 -0.00308 -0.00308 -0.00308 1.25292 A1 0.01979 -0.00106 -0.00106 -0.00106 -0.00121 A2 0.01799 -0.00238 -0.00238 -0.00238 0.00037 A3 0.01317 -0.00587 -0.00587 -0.00587 0.00452 A4 -0.02140 -0.00034 -0.00034 -0.00034 0.00272 A5 -0.01475 0.00444 0.00444 0.00444 -0.00296 A6 -0.01384 0.00517 0.00517 0.00517 -0.00384 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00604 0.00449 0.00449 0.00449 -0.00530 D2 -0.00531 -0.00368 -0.00368 -0.00368 0.00423 D3 0.00697 0.00486 0.00486 0.00486 -0.00562 D4 0.01228 0.00854 0.00854 0.00854 -0.00985 A1 A2 A3 A4 A5 A1 0.21714 A2 -0.03125 0.22077 A3 -0.02697 -0.02388 0.23431 A4 0.03360 0.03249 0.02956 0.21625 A5 0.02771 0.02513 0.01828 -0.02971 0.22972 A6 0.02685 0.02406 0.01664 -0.02912 -0.01891 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00514 -0.00654 -0.01027 0.00340 0.00852 D2 0.00427 0.00546 0.00862 -0.00280 -0.00715 D3 -0.00573 -0.00729 -0.01142 0.00380 0.00948 D4 -0.01000 -0.01275 -0.02004 0.00659 0.01663 A6 A7 A8 D1 D2 A6 0.23258 A7 0.00000 0.04528 A8 0.00000 -0.00000 0.04528 D1 0.00927 0.00000 0.00000 0.00726 D2 -0.00778 -0.00000 -0.00000 -0.00414 0.00589 D3 0.01031 0.00000 0.00000 0.00541 -0.00459 D4 0.01809 0.00000 0.00000 0.00955 -0.00810 D3 D4 D3 0.00838 D4 0.01059 0.02107 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.07927 0.09015 0.13588 Eigenvalues --- 0.22136 0.25000 0.26037 0.29314 0.29539 Eigenvalues --- 0.29539 1.25365 RFO step: Lambda=-1.01231791D-07 EMin= 4.52788130D-02 Quartic linear search produced a step of 0.03934. Iteration 1 RMS(Cart)= 0.00025972 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.12D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75002 0.00012 0.00001 0.00035 0.00035 2.75037 R2 3.39065 0.00008 0.00017 0.00017 0.00034 3.39099 R3 3.39065 0.00008 0.00017 0.00017 0.00034 3.39099 R4 3.39065 0.00008 0.00017 0.00017 0.00034 3.39099 R5 2.17235 0.00007 0.00016 -0.00011 0.00005 2.17240 A1 1.90202 0.00001 -0.00000 0.00014 0.00014 1.90216 A2 1.90202 0.00001 -0.00000 0.00014 0.00014 1.90216 A3 1.90202 0.00002 -0.00000 0.00014 0.00014 1.90216 A4 1.91917 -0.00000 0.00000 -0.00014 -0.00013 1.91903 A5 1.91917 -0.00002 0.00000 -0.00014 -0.00013 1.91903 A6 1.91917 -0.00002 0.00000 -0.00014 -0.00013 1.91903 A7 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.08377 -0.00001 0.00000 -0.00017 -0.00017 -2.08394 D2 2.08377 0.00001 -0.00000 0.00017 0.00017 2.08394 D3 -2.08377 -0.00001 0.00000 -0.00017 -0.00017 -2.08394 D4 2.11565 -0.00003 0.00001 -0.00035 -0.00034 2.11531 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-7.646835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4552 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.7943 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.7943 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.7943 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.1496 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 108.9778 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9778 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9778 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9601 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9601 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.9601 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -119.391 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 119.391 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -119.391 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 121.2179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028117 0.015224 -0.000000 2 6 0 -1.307823 0.708114 -0.000000 3 7 0 -2.318715 1.255457 -0.000000 4 17 0 1.292860 1.229463 0.000000 5 17 0 0.081058 -1.008626 1.469411 6 17 0 0.081058 -1.008626 -1.469411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455247 0.000000 3 N 2.604806 1.149559 0.000000 4 Cl 1.794256 2.652425 3.611669 0.000000 5 Cl 1.794256 2.652425 3.611669 2.938822 0.000000 6 Cl 1.794256 2.652425 3.611669 2.938822 2.938822 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.039901 2 6 0 0.000000 -0.000000 1.495148 3 7 0 0.000000 -0.000000 2.644707 4 17 0 0.000000 1.696729 -0.543593 5 17 0 1.469411 -0.848365 -0.543593 6 17 0 -1.469411 -0.848365 -0.543593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6733599 1.6473766 1.6473766 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60472-101.60472-101.60472 -14.36152 -10.41842 Alpha occ. eigenvalues -- -10.25821 -9.51878 -9.51878 -9.51877 -7.28442 Alpha occ. eigenvalues -- -7.28442 -7.28441 -7.27293 -7.27293 -7.27293 Alpha occ. eigenvalues -- -7.27293 -7.27293 -7.27293 -0.99472 -0.94791 Alpha occ. eigenvalues -- -0.87474 -0.87474 -0.74210 -0.57508 -0.52337 Alpha occ. eigenvalues -- -0.52337 -0.41349 -0.40151 -0.40151 -0.37830 Alpha occ. eigenvalues -- -0.37830 -0.36998 -0.35057 -0.35057 -0.33979 Alpha virt. eigenvalues -- -0.08380 -0.07552 -0.07552 -0.00501 0.03054 Alpha virt. eigenvalues -- 0.03271 0.03271 0.03564 0.03564 0.07616 Alpha virt. eigenvalues -- 0.07775 0.07775 0.07968 0.08704 0.08704 Alpha virt. eigenvalues -- 0.11225 0.11449 0.11675 0.11675 0.13002 Alpha virt. eigenvalues -- 0.13002 0.14022 0.15370 0.16150 0.16150 Alpha virt. eigenvalues -- 0.23487 0.24568 0.24568 0.26325 0.27656 Alpha virt. eigenvalues -- 0.31370 0.31370 0.36584 0.36770 0.36770 Alpha virt. eigenvalues -- 0.37178 0.39394 0.39394 0.41130 0.41130 Alpha virt. eigenvalues -- 0.41502 0.42411 0.43565 0.44204 0.44204 Alpha virt. eigenvalues -- 0.45555 0.46442 0.46442 0.52584 0.52584 Alpha virt. eigenvalues -- 0.60332 0.60332 0.62213 0.62213 0.62657 Alpha virt. eigenvalues -- 0.62889 0.68144 0.70129 0.70129 0.72000 Alpha virt. eigenvalues -- 0.81095 0.83577 0.83577 0.85508 0.85508 Alpha virt. eigenvalues -- 0.90020 0.94634 1.01532 1.03625 1.03625 Alpha virt. eigenvalues -- 1.04340 1.04340 1.19185 1.20589 1.20589 Alpha virt. eigenvalues -- 1.28570 1.29845 1.29845 1.32818 1.32818 Alpha virt. eigenvalues -- 1.41716 1.78924 1.78924 1.94890 2.12578 Alpha virt. eigenvalues -- 2.20940 2.22303 2.22303 2.27474 2.27474 Alpha virt. eigenvalues -- 2.28621 2.30433 2.30433 2.31869 2.34554 Alpha virt. eigenvalues -- 2.34554 2.36950 2.39445 2.39445 2.44273 Alpha virt. eigenvalues -- 2.44273 2.49628 2.50792 2.53628 2.53628 Alpha virt. eigenvalues -- 2.57425 2.67487 2.67487 2.83906 2.83906 Alpha virt. eigenvalues -- 2.89208 3.14730 3.18805 3.18805 3.27923 Alpha virt. eigenvalues -- 3.28274 3.28274 3.39631 3.39631 3.48882 Alpha virt. eigenvalues -- 3.48882 3.54053 3.54053 3.69089 3.92683 Alpha virt. eigenvalues -- 4.04627 4.04627 4.59066 4.76830 4.76830 Alpha virt. eigenvalues -- 5.09641 5.09641 5.64095 9.71867 9.73629 Alpha virt. eigenvalues -- 9.73629 23.47573 24.11622 25.81675 25.85736 Alpha virt. eigenvalues -- 25.85736 25.95328 26.03483 26.03483 27.16695 Alpha virt. eigenvalues -- 27.16695 27.30496 35.80772 215.72974 215.72980 Alpha virt. eigenvalues -- 215.72980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.367874 -2.337555 0.324477 -0.341186 -0.341186 -0.341186 2 C -2.337555 7.832221 0.209232 0.344163 0.344163 0.344163 3 N 0.324477 0.209232 6.701762 -0.016665 -0.016665 -0.016665 4 Cl -0.341186 0.344163 -0.016665 17.056279 0.103187 0.103187 5 Cl -0.341186 0.344163 -0.016665 0.103187 17.056279 0.103187 6 Cl -0.341186 0.344163 -0.016665 0.103187 0.103187 17.056279 Mulliken charges: 1 1 C 1.668761 2 C -0.736388 3 N -0.185477 4 Cl -0.248965 5 Cl -0.248965 6 Cl -0.248965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.668761 2 C -0.736388 3 N -0.185477 4 Cl -0.248965 5 Cl -0.248965 6 Cl -0.248965 Electronic spatial extent (au): = 925.6408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.2180 Tot= 2.2180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5485 YY= -52.5485 ZZ= -62.6718 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3744 YY= 3.3744 ZZ= -6.7488 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3717 ZZZ= -36.4505 XYY= 0.0000 XXY= -5.3717 XXZ= -5.9974 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.9974 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.7392 YYYY= -360.7392 ZZZZ= -532.3018 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -6.9170 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -120.2464 XXZZ= -134.3532 YYZZ= -134.3532 XXYZ= 6.9170 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.006774537518D+02 E-N=-4.387055111300D+03 KE= 1.507883555160D+03 Symmetry A' KE= 9.979075111350D+02 Symmetry A" KE= 5.099760440249D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2Cl3N1\ESSELMAN\17-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H2NCl trichloroacetonitril e\\0,1\C,-0.0281174704,0.0152240628,0.\C,-1.307823198,0.7081141879,0.\ N,-2.318715499,1.2554566572,0.\Cl,1.2928596989,1.2294627513,0.00000000 34\Cl,0.0810580075,-1.0086259573,1.4694108091\Cl,0.0810580103,-1.00862 59522,-1.4694108125\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1511.6270 442\RMSD=3.940e-09\RMSF=3.934e-05\Dipole=0.7673778,-0.4154928,0.\Quadr upole=-3.311337,0.8025468,2.5087902,3.1512781,0.,0.\PG=C03V [C3(C1C1N1 ),3SGV(Cl1)]\\@ The archive entry for this job was punched. IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 4 minutes 25.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:07:56 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385856/Gau-407012.chk" ----------------------------- C2H2NCl trichloroacetonitrile ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0281174704,0.0152240628,0. C,0,-1.307823198,0.7081141879,0. N,0,-2.318715499,1.2554566572,0. Cl,0,1.2928596989,1.2294627513,0.0000000034 Cl,0,0.0810580075,-1.0086259573,1.4694108091 Cl,0,0.0810580103,-1.0086259522,-1.4694108125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4552 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.7943 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.7943 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.7943 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1496 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.9778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9778 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9778 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9601 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.9601 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.9601 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -119.391 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 119.391 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -119.391 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 121.2179 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 -0.028117 0.015224 -0.000000 2 6 0 -1.307823 0.708114 -0.000000 3 7 0 -2.318715 1.255457 -0.000000 4 17 0 1.292860 1.229463 0.000000 5 17 0 0.081058 -1.008626 1.469411 6 17 0 0.081058 -1.008626 -1.469411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455247 0.000000 3 N 2.604806 1.149559 0.000000 4 Cl 1.794256 2.652425 3.611669 0.000000 5 Cl 1.794256 2.652425 3.611669 2.938822 0.000000 6 Cl 1.794256 2.652425 3.611669 2.938822 2.938822 6 6 Cl 0.000000 Stoichiometry C2Cl3N Framework group C3V[C3(CCN),3SGV(Cl)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.039901 2 6 0 0.000000 0.000000 1.495148 3 7 0 0.000000 0.000000 2.644707 4 17 0 -0.000000 1.696729 -0.543593 5 17 0 1.469411 -0.848365 -0.543593 6 17 0 -1.469411 -0.848365 -0.543593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6733599 1.6473766 1.6473766 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 71 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 69 symmetry adapted basis functions of A" symmetry. 186 basis functions, 303 primitive gaussians, 198 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 400.6774537518 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 186 RedAO= T EigKep= 2.65D-05 NBF= 117 69 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 117 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385856/Gau-407012.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 (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=227278779. 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) = -1511.62704418 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0025 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 186 NOA= 35 NOB= 35 NVA= 151 NVB= 151 **** Warning!!: The largest alpha MO coefficient is 0.12180012D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=227281871. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.52D-14 6.67D-09 XBig12= 7.11D+01 2.54D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.52D-14 6.67D-09 XBig12= 3.66D+01 1.42D+00. 15 vectors produced by pass 2 Test12= 3.52D-14 6.67D-09 XBig12= 4.01D+00 3.26D-01. 15 vectors produced by pass 3 Test12= 3.52D-14 6.67D-09 XBig12= 8.84D-02 4.70D-02. 15 vectors produced by pass 4 Test12= 3.52D-14 6.67D-09 XBig12= 4.75D-04 3.36D-03. 15 vectors produced by pass 5 Test12= 3.52D-14 6.67D-09 XBig12= 2.74D-06 3.40D-04. 15 vectors produced by pass 6 Test12= 3.52D-14 6.67D-09 XBig12= 1.45D-08 2.31D-05. 5 vectors produced by pass 7 Test12= 3.52D-14 6.67D-09 XBig12= 7.62D-11 2.04D-06. 3 vectors produced by pass 8 Test12= 3.52D-14 6.67D-09 XBig12= 1.69D-13 9.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 113 with 15 vectors. Isotropic polarizability for W= 0.000000 68.57 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 (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.60472-101.60472-101.60472 -14.36152 -10.41842 Alpha occ. eigenvalues -- -10.25821 -9.51878 -9.51878 -9.51877 -7.28442 Alpha occ. eigenvalues -- -7.28442 -7.28441 -7.27293 -7.27293 -7.27293 Alpha occ. eigenvalues -- -7.27293 -7.27293 -7.27293 -0.99472 -0.94791 Alpha occ. eigenvalues -- -0.87474 -0.87474 -0.74210 -0.57508 -0.52337 Alpha occ. eigenvalues -- -0.52337 -0.41349 -0.40151 -0.40151 -0.37830 Alpha occ. eigenvalues -- -0.37830 -0.36998 -0.35057 -0.35057 -0.33979 Alpha virt. eigenvalues -- -0.08380 -0.07552 -0.07552 -0.00501 0.03054 Alpha virt. eigenvalues -- 0.03271 0.03271 0.03564 0.03564 0.07616 Alpha virt. eigenvalues -- 0.07775 0.07775 0.07968 0.08704 0.08704 Alpha virt. eigenvalues -- 0.11225 0.11449 0.11675 0.11675 0.13002 Alpha virt. eigenvalues -- 0.13002 0.14022 0.15370 0.16150 0.16150 Alpha virt. eigenvalues -- 0.23487 0.24568 0.24568 0.26325 0.27656 Alpha virt. eigenvalues -- 0.31370 0.31370 0.36584 0.36770 0.36770 Alpha virt. eigenvalues -- 0.37178 0.39394 0.39394 0.41130 0.41130 Alpha virt. eigenvalues -- 0.41502 0.42411 0.43565 0.44204 0.44204 Alpha virt. eigenvalues -- 0.45555 0.46442 0.46442 0.52584 0.52584 Alpha virt. eigenvalues -- 0.60332 0.60332 0.62213 0.62213 0.62657 Alpha virt. eigenvalues -- 0.62889 0.68144 0.70129 0.70129 0.72000 Alpha virt. eigenvalues -- 0.81095 0.83577 0.83577 0.85508 0.85508 Alpha virt. eigenvalues -- 0.90020 0.94634 1.01532 1.03625 1.03625 Alpha virt. eigenvalues -- 1.04340 1.04340 1.19185 1.20589 1.20589 Alpha virt. eigenvalues -- 1.28570 1.29845 1.29845 1.32818 1.32818 Alpha virt. eigenvalues -- 1.41716 1.78924 1.78924 1.94890 2.12578 Alpha virt. eigenvalues -- 2.20940 2.22303 2.22303 2.27474 2.27474 Alpha virt. eigenvalues -- 2.28621 2.30433 2.30433 2.31869 2.34554 Alpha virt. eigenvalues -- 2.34554 2.36950 2.39445 2.39445 2.44273 Alpha virt. eigenvalues -- 2.44273 2.49628 2.50792 2.53628 2.53628 Alpha virt. eigenvalues -- 2.57425 2.67487 2.67487 2.83906 2.83906 Alpha virt. eigenvalues -- 2.89208 3.14730 3.18805 3.18805 3.27923 Alpha virt. eigenvalues -- 3.28274 3.28274 3.39631 3.39631 3.48882 Alpha virt. eigenvalues -- 3.48882 3.54053 3.54053 3.69089 3.92683 Alpha virt. eigenvalues -- 4.04627 4.04627 4.59067 4.76830 4.76830 Alpha virt. eigenvalues -- 5.09641 5.09641 5.64095 9.71867 9.73629 Alpha virt. eigenvalues -- 9.73629 23.47573 24.11622 25.81675 25.85736 Alpha virt. eigenvalues -- 25.85736 25.95328 26.03483 26.03483 27.16695 Alpha virt. eigenvalues -- 27.16695 27.30496 35.80772 215.72974 215.72980 Alpha virt. eigenvalues -- 215.72980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.367873 -2.337555 0.324477 -0.341186 -0.341186 -0.341186 2 C -2.337555 7.832221 0.209232 0.344163 0.344163 0.344163 3 N 0.324477 0.209232 6.701762 -0.016665 -0.016665 -0.016665 4 Cl -0.341186 0.344163 -0.016665 17.056279 0.103187 0.103187 5 Cl -0.341186 0.344163 -0.016665 0.103187 17.056279 0.103187 6 Cl -0.341186 0.344163 -0.016665 0.103187 0.103187 17.056279 Mulliken charges: 1 1 C 1.668761 2 C -0.736388 3 N -0.185477 4 Cl -0.248965 5 Cl -0.248965 6 Cl -0.248965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.668761 2 C -0.736388 3 N -0.185477 4 Cl -0.248965 5 Cl -0.248965 6 Cl -0.248965 APT charges: 1 1 C 1.160845 2 C -0.091179 3 N -0.170218 4 Cl -0.299806 5 Cl -0.299813 6 Cl -0.299813 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.160845 2 C -0.091179 3 N -0.170218 4 Cl -0.299806 5 Cl -0.299813 6 Cl -0.299813 Electronic spatial extent (au): = 925.6408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2180 Tot= 2.2180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5485 YY= -52.5485 ZZ= -62.6718 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3744 YY= 3.3744 ZZ= -6.7488 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.3717 ZZZ= -36.4505 XYY= 0.0000 XXY= -5.3717 XXZ= -5.9974 XZZ= 0.0000 YZZ= -0.0000 YYZ= -5.9974 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.7392 YYYY= -360.7392 ZZZZ= -532.3018 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -6.9170 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -120.2464 XXZZ= -134.3532 YYZZ= -134.3532 XXYZ= 6.9170 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.006774537518D+02 E-N=-4.387055112448D+03 KE= 1.507883555729D+03 Symmetry A' KE= 9.979075114804D+02 Symmetry A" KE= 5.099760442482D+02 Exact polarizability: 66.768 0.000 66.772 -0.000 0.002 72.163 Approx polarizability: 106.242 -0.000 106.242 0.000 -0.000 119.317 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 --- -6.2672 -6.2543 -5.4565 -0.0028 0.0238 0.1249 Low frequencies --- 156.6375 156.6377 259.8431 Diagonal vibrational polarizability: 12.4648932 12.4651951 1.7625093 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E E Frequencies -- 156.6375 156.6377 259.8431 Red. masses -- 20.0432 20.0432 28.2241 Frc consts -- 0.2897 0.2897 1.1228 IR Inten -- 2.9463 2.9463 0.4228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 -0.00 -0.16 -0.00 -0.00 0.00 0.32 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.34 0.00 3 7 -0.00 0.83 -0.00 0.83 0.00 -0.00 -0.00 -0.29 0.00 4 17 0.00 -0.01 0.40 -0.18 -0.00 0.00 -0.00 0.44 -0.03 5 17 -0.07 -0.13 -0.20 -0.05 -0.07 0.35 -0.42 -0.28 0.01 6 17 0.07 -0.13 -0.20 -0.05 0.07 -0.35 0.42 -0.28 0.01 4 5 6 E A1 A1 Frequencies -- 259.8447 313.3180 474.6658 Red. masses -- 28.2239 20.4637 22.2918 Frc consts -- 1.1228 1.1836 2.9592 IR Inten -- 0.4226 0.4244 3.1129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.00 0.00 0.00 0.00 0.38 -0.00 0.00 0.25 2 6 -0.34 0.00 0.00 0.00 -0.00 0.49 -0.00 0.00 0.48 3 7 0.29 -0.00 0.00 -0.00 0.00 0.51 0.00 -0.00 0.53 4 17 0.52 0.00 -0.00 -0.00 -0.29 -0.17 0.00 0.34 -0.15 5 17 -0.20 0.42 0.02 -0.25 0.15 -0.17 0.30 -0.17 -0.15 6 17 -0.20 -0.42 -0.02 0.25 0.15 -0.17 -0.30 -0.17 -0.15 7 8 9 E E E Frequencies -- 498.6453 498.6481 744.9813 Red. masses -- 14.1497 14.1496 12.7152 Frc consts -- 2.0729 2.0729 4.1578 IR Inten -- 14.7459 14.7457 154.0380 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.00 0.00 0.00 0.14 -0.00 -0.00 0.94 0.00 2 6 0.91 -0.00 0.00 0.00 0.91 -0.00 0.00 -0.27 -0.00 3 7 -0.24 0.00 0.00 -0.00 -0.24 -0.00 -0.00 0.06 -0.00 4 17 0.02 0.00 -0.00 0.00 -0.20 0.14 0.00 -0.14 0.03 5 17 -0.14 0.09 0.12 0.09 -0.04 -0.07 0.04 -0.06 -0.02 6 17 -0.14 -0.09 -0.12 -0.09 -0.04 -0.07 -0.04 -0.06 -0.02 10 11 12 E A1 A1 Frequencies -- 744.9848 1030.1305 2343.8711 Red. masses -- 12.7152 12.3720 12.7009 Frc consts -- 4.1578 7.7353 41.1105 IR Inten -- 154.0347 49.5257 3.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.94 0.00 -0.00 0.00 -0.00 0.90 -0.00 -0.00 -0.10 2 6 -0.27 -0.00 0.00 -0.00 -0.00 -0.21 -0.00 -0.00 0.80 3 7 0.06 0.00 0.00 -0.00 0.00 -0.37 -0.00 0.00 -0.59 4 17 -0.04 -0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.00 5 17 -0.11 0.04 0.03 0.02 -0.01 -0.03 0.00 -0.00 -0.00 6 17 -0.11 -0.04 -0.03 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 142.90963 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1078.513463 1095.524394 1095.524394 X 0.000000 -0.184852 0.982766 Y 0.000000 0.982766 0.184852 Z 1.000000 -0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08031 0.07906 0.07906 Rotational constants (GHZ): 1.67336 1.64738 1.64738 Zero-point vibrational energy 44753.5 (Joules/Mol) 10.69635 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.37 225.37 373.86 373.86 450.79 (Kelvin) 682.94 717.44 717.44 1071.86 1071.87 1482.13 3372.31 Zero-point correction= 0.017046 (Hartree/Particle) Thermal correction to Energy= 0.023410 Thermal correction to Enthalpy= 0.024354 Thermal correction to Gibbs Free Energy= -0.013535 Sum of electronic and zero-point Energies= -1511.609998 Sum of electronic and thermal Energies= -1511.603634 Sum of electronic and thermal Enthalpies= -1511.602690 Sum of electronic and thermal Free Energies= -1511.640579 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.690 20.545 79.744 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.782 Rotational 0.889 2.981 26.467 Vibrational 12.912 14.583 12.495 Vibration 1 0.620 1.895 2.590 Vibration 2 0.620 1.895 2.590 Vibration 3 0.668 1.746 1.663 Vibration 4 0.668 1.746 1.663 Vibration 5 0.701 1.648 1.345 Vibration 6 0.831 1.306 0.725 Vibration 7 0.854 1.253 0.662 Vibration 8 0.854 1.253 0.662 Q Log10(Q) Ln(Q) Total Bot 0.168168D+07 6.225743 14.335303 Total V=0 0.116473D+15 14.066225 32.388679 Vib (Bot) 0.184475D-06 -6.734062 -15.505751 Vib (Bot) 1 0.129198D+01 0.111255 0.256175 Vib (Bot) 2 0.129198D+01 0.111255 0.256174 Vib (Bot) 3 0.747553D+00 -0.126358 -0.290950 Vib (Bot) 4 0.747548D+00 -0.126361 -0.290957 Vib (Bot) 5 0.602350D+00 -0.220151 -0.506916 Vib (Bot) 6 0.353953D+00 -0.451054 -1.038590 Vib (Bot) 7 0.329995D+00 -0.481493 -1.108678 Vib (Bot) 8 0.329992D+00 -0.481497 -1.108687 Vib (V=0) 0.127767D+02 1.106419 2.547625 Vib (V=0) 1 0.188536D+01 0.275393 0.634116 Vib (V=0) 2 0.188535D+01 0.275393 0.634115 Vib (V=0) 3 0.139935D+01 0.145927 0.336010 Vib (V=0) 4 0.139935D+01 0.145926 0.336007 Vib (V=0) 5 0.128283D+01 0.108170 0.249070 Vib (V=0) 6 0.111260D+01 0.046340 0.106703 Vib (V=0) 7 0.109908D+01 0.041029 0.094473 Vib (V=0) 8 0.109908D+01 0.041029 0.094472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.671500D+08 7.827046 18.022440 Rotational 0.135756D+06 5.132759 11.818615 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007574 0.000004101 -0.000000000 2 6 -0.000045525 0.000024649 0.000000000 3 7 -0.000062279 0.000033720 -0.000000000 4 17 0.000071390 0.000039997 0.000000000 5 17 0.000021994 -0.000051233 0.000059897 6 17 0.000021994 -0.000051233 -0.000059897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071390 RMS 0.000039341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122591 RMS 0.000049451 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 R5 R1 0.32174 R2 0.02212 0.18404 R3 0.02212 0.02858 0.18404 R4 0.02212 0.02858 0.02858 0.18404 R5 0.00679 -0.00227 -0.00226 -0.00226 1.24155 A1 0.00369 0.00867 -0.00413 -0.00900 0.00011 A2 0.00580 -0.00261 0.01427 -0.01867 0.00017 A3 0.01139 -0.01503 -0.01709 0.01837 0.00034 A4 -0.00133 0.00913 0.01053 -0.01805 -0.00004 A5 -0.00901 0.01739 -0.01750 0.01099 -0.00027 A6 -0.01015 -0.01773 0.01379 0.01620 -0.00030 A7 0.00000 -0.00549 0.00274 0.00274 0.00000 A8 0.00000 0.00000 0.00304 -0.00304 0.00000 D1 -0.00725 -0.01447 -0.00998 0.03321 -0.00022 D2 0.00606 0.01183 -0.02596 0.00681 0.00018 D3 -0.00796 0.02298 -0.01525 0.00188 -0.00024 D4 -0.01401 0.01115 0.01071 -0.00493 -0.00042 A1 A2 A3 A4 A5 A1 0.03037 A2 -0.01094 0.05962 A3 -0.01781 -0.03183 0.11732 A4 -0.01178 0.00234 0.03292 0.07242 A5 -0.02199 0.03060 -0.05602 -0.04219 0.13642 A6 0.03217 -0.04948 -0.04331 -0.05327 -0.04770 A7 -0.00221 0.00120 0.00183 0.00077 0.00058 A8 0.00010 0.00176 -0.00241 -0.00060 0.00118 D1 -0.02335 -0.02444 0.02146 -0.03045 0.03344 D2 0.01303 -0.01445 0.01630 -0.01957 0.02070 D3 0.00495 -0.02372 -0.00680 0.00897 0.02542 D4 -0.00808 -0.00926 -0.02310 0.02854 0.00472 A6 A7 A8 D1 D2 A6 0.16047 A7 -0.00216 0.07767 A8 -0.00004 -0.00000 0.03178 D1 0.02285 0.00150 -0.00084 0.06168 D2 -0.01574 -0.00123 -0.00064 0.00464 0.03828 D3 -0.00930 -0.00129 -0.00065 0.00305 0.01713 D4 0.00644 -0.00006 -0.00001 -0.00158 -0.02115 D3 D4 D3 0.03868 D4 0.02155 0.04270 ITU= 0 Eigenvalues --- 0.03158 0.05614 0.07684 0.08518 0.08827 Eigenvalues --- 0.16200 0.20216 0.21420 0.23869 0.24719 Eigenvalues --- 0.33893 1.24162 Angle between quadratic step and forces= 31.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022556 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75002 0.00012 0.00000 0.00028 0.00028 2.75029 R2 3.39065 0.00008 0.00000 0.00033 0.00033 3.39098 R3 3.39065 0.00008 0.00000 0.00033 0.00033 3.39098 R4 3.39065 0.00008 0.00000 0.00033 0.00033 3.39098 R5 2.17235 0.00007 0.00000 0.00006 0.00006 2.17241 A1 1.90202 0.00001 0.00000 0.00012 0.00012 1.90214 A2 1.90202 0.00001 0.00000 0.00012 0.00012 1.90214 A3 1.90202 0.00002 0.00000 0.00012 0.00012 1.90214 A4 1.91917 -0.00000 0.00000 -0.00012 -0.00012 1.91905 A5 1.91917 -0.00002 0.00000 -0.00012 -0.00012 1.91905 A6 1.91917 -0.00002 0.00000 -0.00012 -0.00012 1.91905 A7 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 A8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.08377 -0.00001 0.00000 -0.00015 -0.00015 -2.08391 D2 2.08377 0.00001 0.00000 0.00015 0.00015 2.08391 D3 -2.08377 -0.00001 0.00000 -0.00015 -0.00015 -2.08391 D4 2.11565 -0.00003 0.00000 -0.00029 -0.00029 2.11536 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.908914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4552 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.7943 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.7943 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.7943 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.1496 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 108.9778 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9778 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9778 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9601 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9601 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.9601 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -119.391 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 119.391 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -119.391 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 121.2179 -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 0.872641D+00 0.221803D+01 0.739856D+01 x 0.767378D+00 0.195048D+01 0.650610D+01 y -0.415493D+00 -0.105608D+01 -0.352269D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.685676D+02 0.101607D+02 0.113053D+02 aniso 0.539278D+01 0.799127D+00 0.889149D+00 xx 0.709394D+02 0.105121D+02 0.116963D+02 yx -0.225791D+01 -0.334588D+00 -0.372279D+00 yy 0.679956D+02 0.100759D+02 0.112110D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.667678D+02 0.989397D+01 0.110085D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.06042292 6 0.00000000 0.00000000 -2.81044096 7 0.00000000 0.00000000 -4.98279356 17 1.52664887 2.81958314 1.04222124 17 -3.20515506 -0.08767486 1.04222124 17 1.67850619 -2.73190827 1.04222124 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.872641D+00 0.221803D+01 0.739856D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.872641D+00 0.221803D+01 0.739856D+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 0.685676D+02 0.101607D+02 0.113053D+02 aniso 0.539278D+01 0.799127D+00 0.889149D+00 xx 0.667688D+02 0.989412D+01 0.110087D+02 yx 0.182527D-02 0.270477D-03 0.300946D-03 yy 0.667712D+02 0.989447D+01 0.110091D+02 zx -0.765081D-03 -0.113373D-03 -0.126145D-03 zy -0.141304D-02 -0.209390D-03 -0.232978D-03 zz 0.721628D+02 0.106934D+02 0.118980D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2Cl3N1\ESSELMAN\17-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H2NCl trichloroacetonitrile\\0,1\C,-0.0281174704,0.015 2240628,0.\C,-1.307823198,0.7081141879,0.\N,-2.318715499,1.2554566572, 0.\Cl,1.2928596989,1.2294627513,0.0000000034\Cl,0.0810580075,-1.008625 9573,1.4694108091\Cl,0.0810580103,-1.0086259522,-1.4694108125\\Version =ES64L-G16RevC.01\State=1-A1\HF=-1511.6270442\RMSD=8.076e-10\RMSF=3.93 4e-05\ZeroPoint=0.0170457\Thermal=0.0234097\ETot=-1511.6036344\HTot=-1 511.6026903\GTot=-1511.6405794\Dipole=0.7673777,-0.4154927,0.\DipoleDe riv=0.9034294,0.2449857,0.,0.2449439,1.2232449,0.,0.,0.,1.3558601,-0.1 84839,0.089162,0.,0.089131,-0.0684717,0.,0.,0.,-0.0202268,-0.1025456,- 0.064432,0.,-0.0644075,-0.1866165,0.,0.,0.,-0.2214933,-0.4141302,-0.33 03934,0.,-0.276874,-0.3999908,0.,0.,0.,-0.0852983,-0.1009506,0.0303421 ,-0.0333043,0.0035945,-0.2840701,0.2997845,0.0074364,0.277713,-0.51441 94,-0.1009506,0.0303421,0.0333043,0.0035945,-0.2840701,-0.2997845,-0.0 074364,-0.277713,-0.5144194\Polar=70.9393863,-2.2579114,67.9955994,0., 0.,66.7678355\Quadrupole=-3.311336,0.8025465,2.5087895,3.1512772,0.,0. \PG=C03V [C3(C1C1N1),3SGV(Cl1)]\NImag=0\\0.36582281,-0.08158005,0.2593 1767,0.,0.,0.21514921,-0.21452089,0.09042665,0.,1.22089646,0.09042467, -0.09647734,0.,-0.60730879,0.42807367,0.,0.,-0.04751910,0.,0.,0.099250 08,-0.00386331,0.00791414,0.,-0.96179600,0.50415405,0.,0.96381598,0.00 791520,0.00647090,0.,0.50415448,-0.30363799,0.,-0.51295513,0.29416940, 0.,0.,0.01075622,0.,0.,-0.03066644,0.,0.,0.01643277,-0.07983382,-0.030 70768,0.,-0.03842965,-0.01940270,0.,0.00240555,0.00136389,0.,0.1167779 1,-0.03751616,-0.05712602,0.,-0.00908103,0.00279633,0.,0.00210300,0.00 020168,0.,0.07603837,0.09819678,0.,0.,-0.02809080,0.,0.,0.00443058,0., 0.,0.00016593,0.,0.,0.03414160,-0.03380216,0.00697324,-0.00590979,-0.0 0307502,0.01606648,-0.01828135,-0.00028130,-0.00023918,0.00073314,-0.0 0046018,-0.01577237,0.01291196,0.03236588,0.01037771,-0.05609464,0.034 09818,0.01090504,-0.01537791,0.02117739,-0.00060836,0.00139826,-0.0013 7528,-0.01364619,-0.02203471,0.01894520,-0.00584982,0.08365244,-0.0110 9540,0.03690619,-0.07514990,-0.01041971,0.01692050,-0.01274837,0.00129 554,-0.00167972,0.00165595,0.01001984,0.01618188,-0.00532313,0.0103743 8,-0.07058668,0.13309797,-0.03380216,0.00697324,0.00590979,-0.00307502 ,0.01606648,0.01828135,-0.00028130,-0.00023918,-0.00073314,-0.00046018 ,-0.01577237,-0.01291196,0.00525298,-0.00117803,-0.00017315,0.03236588 ,0.01037771,-0.05609464,-0.03409818,0.01090504,-0.01537791,-0.02117739 ,-0.00060836,0.00139826,0.00137528,-0.01364619,-0.02203471,-0.01894520 ,-0.00117803,0.00845926,0.00225837,-0.00584982,0.08365244,0.01109540,- 0.03690619,-0.07514990,0.01041971,-0.01692050,-0.01274837,-0.00129554, 0.00167972,0.00165595,-0.01001984,-0.01618188,-0.00532313,0.00017315,- 0.00225837,-0.04153027,-0.01037438,0.07058668,0.13309797\\0.00000757,- 0.00000410,0.,0.00004552,-0.00002465,0.,0.00006228,-0.00003372,0.,-0.0 0007139,-0.00004000,0.,-0.00002199,0.00005123,-0.00005990,-0.00002199, 0.00005123,0.00005990\\\@ The archive entry for this job was punched. HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 4 minutes 17.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 07:08:13 2026.