Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395825/Gau-833399.inp" -scrdir="/scratch/webmo-1704971/395825/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 833400. 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 26-Aug-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; ------------------------ C3H5(-1) allyl anion C2v ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.39125 B2 1.39125 B3 1.0842 B4 1.08737 B5 1.09657 B6 1.08737 B7 1.0842 A1 132.18321 A2 120.89967 A3 121.94625 A4 113.9084 A5 121.94625 A6 120.89967 D1 180. D2 0. D3 -180. D4 0. D5 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 estimate D2E/DX2 ! ! R2 R(1,7) 1.0874 estimate D2E/DX2 ! ! R3 R(1,8) 1.0842 estimate D2E/DX2 ! ! R4 R(2,3) 1.3912 estimate D2E/DX2 ! ! R5 R(2,6) 1.0966 estimate D2E/DX2 ! ! R6 R(3,4) 1.0842 estimate D2E/DX2 ! ! R7 R(3,5) 1.0874 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.9463 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.8997 estimate D2E/DX2 ! ! A3 A(7,1,8) 117.1541 estimate D2E/DX2 ! ! A4 A(1,2,3) 132.1832 estimate D2E/DX2 ! ! A5 A(1,2,6) 113.9084 estimate D2E/DX2 ! ! A6 A(3,2,6) 113.9084 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.8997 estimate D2E/DX2 ! ! A8 A(2,3,5) 121.9463 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.1541 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,5) 180.0 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= 34 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 1.391246 3 6 0 1.030915 0.000000 2.325472 4 1 0 0.818775 0.000000 3.388719 5 1 0 2.076835 0.000000 2.028116 6 1 0 -1.002479 0.000000 1.835659 7 1 0 0.922681 0.000000 -0.575352 8 1 0 -0.930320 0.000000 -0.556777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391246 0.000000 3 C 2.543739 1.391246 0.000000 4 H 3.486231 2.158770 1.084203 0.000000 5 H 2.902843 2.172291 1.087368 1.853093 0.000000 6 H 2.091557 1.096571 2.091557 2.393525 3.085323 7 H 1.087368 2.172291 2.902843 3.965432 2.847827 8 H 1.084203 2.158770 3.486231 4.315816 3.965432 6 7 8 6 H 0.000000 7 H 3.085323 0.000000 8 H 2.393525 1.853093 0.000000 Stoichiometry C3H5(1-) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.271870 -0.179989 2 6 0 0.000000 0.000000 0.383849 3 6 0 -0.000000 -1.271870 -0.179989 4 1 0 -0.000000 -2.157908 0.444855 5 1 0 -0.000000 -1.423913 -1.256675 6 1 0 0.000000 0.000000 1.480420 7 1 0 0.000000 1.423913 -1.256675 8 1 0 0.000000 2.157908 0.444855 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6264080 9.6637346 8.3351306 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.3090649826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 111 RedAO= T EigKep= 9.43D-05 NBF= 46 12 17 36 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 17 36 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=34429968. 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) = -117.316940971 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.96475 -9.92446 -9.92446 -0.55681 -0.44376 Alpha occ. eigenvalues -- -0.33183 -0.25092 -0.21106 -0.16630 -0.13472 Alpha occ. eigenvalues -- -0.08333 0.05449 Alpha virt. eigenvalues -- 0.15610 0.16449 0.17495 0.19130 0.19834 Alpha virt. eigenvalues -- 0.19868 0.23987 0.24015 0.25174 0.26418 Alpha virt. eigenvalues -- 0.28674 0.30190 0.30619 0.33987 0.36180 Alpha virt. eigenvalues -- 0.37330 0.40674 0.41622 0.49162 0.53790 Alpha virt. eigenvalues -- 0.58055 0.62423 0.67559 0.71061 0.72253 Alpha virt. eigenvalues -- 0.72991 0.75096 0.76517 0.78266 0.82551 Alpha virt. eigenvalues -- 0.83182 0.84769 0.87424 0.88747 0.93240 Alpha virt. eigenvalues -- 0.96091 0.97283 0.99436 1.00443 1.02066 Alpha virt. eigenvalues -- 1.02750 1.12814 1.24247 1.28356 1.30695 Alpha virt. eigenvalues -- 1.35448 1.47534 1.49728 1.53226 1.56214 Alpha virt. eigenvalues -- 1.59697 1.71664 1.86824 1.93162 1.93757 Alpha virt. eigenvalues -- 2.00585 2.10955 2.13788 2.30295 2.33462 Alpha virt. eigenvalues -- 2.35263 2.40307 2.42925 2.58152 2.61717 Alpha virt. eigenvalues -- 2.69002 2.73735 2.90520 2.92460 3.00386 Alpha virt. eigenvalues -- 3.01926 3.08840 3.09825 3.11209 3.14925 Alpha virt. eigenvalues -- 3.32352 3.37290 3.37667 3.41599 3.45110 Alpha virt. eigenvalues -- 3.54377 3.54442 3.56975 3.61841 3.66106 Alpha virt. eigenvalues -- 3.76997 3.78694 3.82883 3.86419 3.99011 Alpha virt. eigenvalues -- 4.01769 4.04591 4.35992 4.37327 4.80561 Alpha virt. eigenvalues -- 5.09434 24.04708 24.16847 24.28363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.541835 0.519657 -0.242651 0.013741 0.000933 -0.039370 2 C 0.519657 4.644955 0.519657 -0.049629 -0.082511 0.344376 3 C -0.242651 0.519657 5.541835 0.412753 0.437780 -0.039370 4 H 0.013741 -0.049629 0.412753 0.683046 -0.059115 -0.015535 5 H 0.000933 -0.082511 0.437780 -0.059115 0.675427 0.010893 6 H -0.039370 0.344376 -0.039370 -0.015535 0.010893 0.746295 7 H 0.437780 -0.082511 0.000933 -0.000271 0.004103 0.010893 8 H 0.412753 -0.049629 0.013741 -0.000415 -0.000271 -0.015535 7 8 1 C 0.437780 0.412753 2 C -0.082511 -0.049629 3 C 0.000933 0.013741 4 H -0.000271 -0.000415 5 H 0.004103 -0.000271 6 H 0.010893 -0.015535 7 H 0.675427 -0.059115 8 H -0.059115 0.683046 Mulliken charges: 1 1 C -0.644678 2 C 0.235634 3 C -0.644678 4 H 0.015425 5 H 0.012760 6 H -0.002650 7 H 0.012760 8 H 0.015425 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.616492 2 C 0.232984 3 C -0.616492 Electronic spatial extent (au): = 209.3346 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6907 Tot= 0.6907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6102 YY= -34.8994 ZZ= -23.8914 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4765 YY= -4.7657 ZZ= 6.2423 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.3819 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4328 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.2274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.1522 YYYY= -285.5633 ZZZZ= -73.1447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -74.9826 XXZZ= -25.2167 YYZZ= -56.5552 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.430906498256D+01 E-N=-4.054623216606D+02 KE= 1.167480806629D+02 Symmetry A1 KE= 7.345073785663D+01 Symmetry A2 KE= 1.940432127092D+00 Symmetry B1 KE= 1.901493053873D+00 Symmetry B2 KE= 3.945541762527D+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 0.000045055 0.000000000 0.000045414 2 6 -0.000005279 -0.000000000 0.000002340 3 6 -0.000003398 0.000000000 -0.000063881 4 1 0.000009671 -0.000000000 0.000035502 5 1 -0.000003290 -0.000000000 0.000026610 6 1 -0.000001017 0.000000000 0.000000451 7 1 -0.000021928 -0.000000000 -0.000015431 8 1 -0.000019813 -0.000000000 -0.000031006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063881 RMS 0.000022698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032924 RMS 0.000014582 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02205 0.02205 0.02205 0.02205 0.02205 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.34064 0.35119 0.35119 0.35491 Eigenvalues --- 0.35491 0.47103 0.47103 RFO step: Lambda=-2.36176352D-08 EMin= 2.20455502D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010202 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 0.00000 0.00000 2.62908 R2 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 R3 2.04885 0.00003 0.00000 0.00009 0.00009 2.04894 R4 2.62907 0.00000 0.00000 0.00000 0.00000 2.62908 R5 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 R6 2.04885 0.00003 0.00000 0.00009 0.00009 2.04894 R7 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 A1 2.12836 0.00002 0.00000 0.00014 0.00014 2.12850 A2 2.11010 0.00001 0.00000 0.00003 0.00003 2.11013 A3 2.04472 -0.00003 0.00000 -0.00018 -0.00018 2.04455 A4 2.30703 0.00001 0.00000 0.00003 0.00003 2.30706 A5 1.98808 -0.00000 0.00000 -0.00001 -0.00001 1.98806 A6 1.98808 -0.00000 0.00000 -0.00001 -0.00001 1.98806 A7 2.11010 0.00001 0.00000 0.00003 0.00003 2.11013 A8 2.12836 0.00002 0.00000 0.00014 0.00014 2.12850 A9 2.04472 -0.00003 0.00000 -0.00018 -0.00018 2.04455 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.180882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0966 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.9463 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8997 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1541 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.1832 -DE/DX = 0.0 ! ! A5 A(1,2,6) 113.9084 -DE/DX = 0.0 ! ! A6 A(3,2,6) 113.9084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8997 -DE/DX = 0.0 ! ! A8 A(2,3,5) 121.9463 -DE/DX = 0.0 ! ! A9 A(4,3,5) 117.1541 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.391246 3 6 0 1.030915 -0.000000 2.325472 4 1 0 0.818775 -0.000000 3.388719 5 1 0 2.076835 -0.000000 2.028116 6 1 0 -1.002479 -0.000000 1.835659 7 1 0 0.922681 0.000000 -0.575352 8 1 0 -0.930320 0.000000 -0.556777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391246 0.000000 3 C 2.543739 1.391246 0.000000 4 H 3.486231 2.158770 1.084203 0.000000 5 H 2.902843 2.172291 1.087368 1.853093 0.000000 6 H 2.091557 1.096571 2.091557 2.393525 3.085323 7 H 1.087368 2.172291 2.902843 3.965432 2.847827 8 H 1.084203 2.158770 3.486231 4.315816 3.965432 6 7 8 6 H 0.000000 7 H 3.085323 0.000000 8 H 2.393525 1.853093 0.000000 Stoichiometry C3H5(1-) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.271870 -0.179989 2 6 0 -0.000000 0.000000 0.383849 3 6 0 -0.000000 -1.271870 -0.179989 4 1 0 -0.000000 -2.157908 0.444855 5 1 0 -0.000000 -1.423913 -1.256675 6 1 0 -0.000000 0.000000 1.480420 7 1 0 0.000000 1.423913 -1.256675 8 1 0 0.000000 2.157908 0.444855 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6264080 9.6637346 8.3351306 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.39124596 B2=1.39124596 B3=1.08420276 B4=1.08736819 B5=1.09657102 B6=1.08736819 B7=1.08420276 A1=132.1832072 A2=120.8996702 A3=121.9462507 A4=113.9083964 A5=121.9462507 A6=120.8996702 D1=180. D2=0. D3=180. D4=0. D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C3H5(1-)\ESSELMAN\26-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5(-1) allyl anion C2v\\- 1,1\C,0.,0.,0.\C,0.,0.,1.391245957\C,1.0309152559,0.,2.3254724007\H,0. 8187754022,0.,3.3887185227\H,2.0768351872,0.,2.028115567\H,-1.00247928 02,0.,1.8356593946\H,0.9226806717,0.,-0.5753520378\H,-0.9303195474,0., -0.5567774899\\Version=ES64L-G16RevC.01\State=1-A1\HF=-117.316941\RMSD =6.346e-09\RMSF=2.270e-05\Dipole=-0.2484425,0.,0.1101381\Quadrupole=3. 2967348,-1.0977664,-2.1989684,0.,-3.0322435,0.\PG=C02V [C2(C1H1),SGV(C 2H4)]\\@ The archive entry for this job was punched. MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 38.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 09:06:58 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-1704971/395825/Gau-833400.chk" ------------------------ C3H5(-1) allyl anion C2v ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.391245957 C,0,1.0309152559,0.,2.3254724007 H,0,0.8187754022,0.,3.3887185227 H,0,2.0768351872,0.,2.028115567 H,0,-1.0024792802,0.,1.8356593946 H,0,0.9226806717,0.,-0.5753520378 H,0,-0.9303195474,0.,-0.5567774899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3912 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0966 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0842 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.9463 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.8997 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 117.1541 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 132.1832 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 113.9084 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 113.9084 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8997 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 121.9463 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.1541 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,5) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.391246 3 6 0 1.030915 -0.000000 2.325472 4 1 0 0.818775 -0.000000 3.388719 5 1 0 2.076835 0.000000 2.028116 6 1 0 -1.002479 -0.000000 1.835659 7 1 0 0.922681 0.000000 -0.575352 8 1 0 -0.930320 0.000000 -0.556777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391246 0.000000 3 C 2.543739 1.391246 0.000000 4 H 3.486231 2.158770 1.084203 0.000000 5 H 2.902843 2.172291 1.087368 1.853093 0.000000 6 H 2.091557 1.096571 2.091557 2.393525 3.085323 7 H 1.087368 2.172291 2.902843 3.965432 2.847827 8 H 1.084203 2.158770 3.486231 4.315816 3.965432 6 7 8 6 H 0.000000 7 H 3.085323 0.000000 8 H 2.393525 1.853093 0.000000 Stoichiometry C3H5(1-) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.271870 -0.179989 2 6 0 -0.000000 0.000000 0.383849 3 6 0 -0.000000 -1.271870 -0.179989 4 1 0 -0.000000 -2.157908 0.444855 5 1 0 -0.000000 -1.423913 -1.256675 6 1 0 -0.000000 0.000000 1.480420 7 1 0 0.000000 1.423913 -1.256675 8 1 0 0.000000 2.157908 0.444855 --------------------------------------------------------------------- Rotational constants (GHZ): 60.6264080 9.6637346 8.3351306 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 50 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 46 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 111 basis functions, 166 primitive gaussians, 117 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 64.3090649826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 111 RedAO= T EigKep= 9.43D-05 NBF= 46 12 17 36 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 46 12 17 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395825/Gau-833400.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=34429968. 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) = -117.316940971 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 111 NOA= 12 NOB= 12 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.39276169D+02 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=34381601. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 6.60D-15 5.56D-09 XBig12= 1.85D+02 1.19D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.60D-15 5.56D-09 XBig12= 4.05D+01 4.12D+00. 18 vectors produced by pass 2 Test12= 6.60D-15 5.56D-09 XBig12= 4.29D-01 1.43D-01. 18 vectors produced by pass 3 Test12= 6.60D-15 5.56D-09 XBig12= 2.13D-03 1.29D-02. 18 vectors produced by pass 4 Test12= 6.60D-15 5.56D-09 XBig12= 4.35D-06 7.45D-04. 17 vectors produced by pass 5 Test12= 6.60D-15 5.56D-09 XBig12= 1.10D-08 4.76D-05. 7 vectors produced by pass 6 Test12= 6.60D-15 5.56D-09 XBig12= 1.82D-11 1.75D-06. 2 vectors produced by pass 7 Test12= 6.60D-15 5.56D-09 XBig12= 2.54D-14 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 116 with 18 vectors. Isotropic polarizability for W= 0.000000 76.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.96475 -9.92446 -9.92446 -0.55681 -0.44376 Alpha occ. eigenvalues -- -0.33183 -0.25092 -0.21106 -0.16630 -0.13472 Alpha occ. eigenvalues -- -0.08333 0.05449 Alpha virt. eigenvalues -- 0.15610 0.16449 0.17495 0.19130 0.19834 Alpha virt. eigenvalues -- 0.19868 0.23987 0.24015 0.25174 0.26418 Alpha virt. eigenvalues -- 0.28674 0.30190 0.30619 0.33987 0.36180 Alpha virt. eigenvalues -- 0.37330 0.40674 0.41622 0.49162 0.53790 Alpha virt. eigenvalues -- 0.58055 0.62423 0.67559 0.71061 0.72253 Alpha virt. eigenvalues -- 0.72991 0.75096 0.76517 0.78266 0.82551 Alpha virt. eigenvalues -- 0.83182 0.84769 0.87424 0.88747 0.93240 Alpha virt. eigenvalues -- 0.96091 0.97283 0.99436 1.00443 1.02066 Alpha virt. eigenvalues -- 1.02750 1.12814 1.24247 1.28356 1.30695 Alpha virt. eigenvalues -- 1.35448 1.47534 1.49728 1.53226 1.56214 Alpha virt. eigenvalues -- 1.59697 1.71664 1.86824 1.93162 1.93757 Alpha virt. eigenvalues -- 2.00585 2.10955 2.13788 2.30295 2.33462 Alpha virt. eigenvalues -- 2.35263 2.40307 2.42925 2.58152 2.61717 Alpha virt. eigenvalues -- 2.69002 2.73735 2.90520 2.92460 3.00386 Alpha virt. eigenvalues -- 3.01926 3.08840 3.09825 3.11209 3.14925 Alpha virt. eigenvalues -- 3.32352 3.37290 3.37667 3.41599 3.45110 Alpha virt. eigenvalues -- 3.54377 3.54442 3.56975 3.61841 3.66106 Alpha virt. eigenvalues -- 3.76997 3.78694 3.82883 3.86419 3.99011 Alpha virt. eigenvalues -- 4.01769 4.04591 4.35992 4.37327 4.80561 Alpha virt. eigenvalues -- 5.09434 24.04708 24.16847 24.28363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.541835 0.519657 -0.242651 0.013741 0.000933 -0.039370 2 C 0.519657 4.644955 0.519657 -0.049629 -0.082511 0.344377 3 C -0.242651 0.519657 5.541835 0.412753 0.437780 -0.039370 4 H 0.013741 -0.049629 0.412753 0.683046 -0.059115 -0.015535 5 H 0.000933 -0.082511 0.437780 -0.059115 0.675426 0.010893 6 H -0.039370 0.344377 -0.039370 -0.015535 0.010893 0.746295 7 H 0.437780 -0.082511 0.000933 -0.000271 0.004103 0.010893 8 H 0.412753 -0.049629 0.013741 -0.000415 -0.000271 -0.015535 7 8 1 C 0.437780 0.412753 2 C -0.082511 -0.049629 3 C 0.000933 0.013741 4 H -0.000271 -0.000415 5 H 0.004103 -0.000271 6 H 0.010893 -0.015535 7 H 0.675426 -0.059115 8 H -0.059115 0.683046 Mulliken charges: 1 1 C -0.644678 2 C 0.235633 3 C -0.644678 4 H 0.015425 5 H 0.012760 6 H -0.002649 7 H 0.012760 8 H 0.015425 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.616492 2 C 0.232984 3 C -0.616492 APT charges: 1 1 C -0.811010 2 C 0.733231 3 C -0.811010 4 H 0.015194 5 H -0.044469 6 H -0.052662 7 H -0.044469 8 H 0.015194 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.840285 2 C 0.680570 3 C -0.840285 Electronic spatial extent (au): = 209.3346 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.6907 Tot= 0.6907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6102 YY= -34.8994 ZZ= -23.8914 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4765 YY= -4.7657 ZZ= 6.2423 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.3819 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4328 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.2274 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.1522 YYYY= -285.5631 ZZZZ= -73.1447 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -74.9826 XXZZ= -25.2166 YYZZ= -56.5552 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.430906498256D+01 E-N=-4.054623283415D+02 KE= 1.167480826888D+02 Symmetry A1 KE= 7.345073859856D+01 Symmetry A2 KE= 1.940432645633D+00 Symmetry B1 KE= 1.901493303308D+00 Symmetry B2 KE= 3.945541814129D+01 Exact polarizability: 79.666 0.000 108.616 0.000 -0.000 42.559 Approx polarizability: 92.274 0.000 140.744 0.000 0.000 57.496 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 --- -13.7505 -7.0046 -5.7231 -0.0006 -0.0005 0.0003 Low frequencies --- 339.2836 414.1745 429.8305 Diagonal vibrational polarizability: 63.5475187 13.9189626 0.9267037 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 A2 B1 A1 Frequencies -- 339.2834 414.1744 429.8305 Red. masses -- 1.2841 1.1487 1.8522 Frc consts -- 0.0871 0.1161 0.2016 IR Inten -- 0.0000 402.5368 1.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.13 -0.06 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.19 3 6 -0.11 0.00 -0.00 -0.08 -0.00 0.00 0.00 0.13 -0.06 4 1 0.68 -0.00 -0.00 0.60 -0.00 0.00 0.00 -0.09 -0.38 5 1 0.16 0.00 -0.00 0.36 -0.00 0.00 -0.00 0.53 -0.12 6 1 -0.00 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.19 7 1 -0.16 -0.00 0.00 0.36 0.00 0.00 0.00 -0.53 -0.12 8 1 -0.68 -0.00 -0.00 0.60 0.00 0.00 0.00 0.09 -0.38 4 5 6 A2 B1 B2 Frequencies -- 499.2203 654.7604 927.5655 Red. masses -- 1.0293 2.0123 1.1632 Frc consts -- 0.1511 0.5083 0.5897 IR Inten -- 0.0000 1.2128 4.7812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 -0.12 -0.00 0.00 -0.00 -0.02 -0.08 2 6 -0.00 0.00 0.00 0.25 0.00 0.00 0.00 -0.02 0.00 3 6 -0.03 0.00 -0.00 -0.12 0.00 -0.00 -0.00 -0.02 0.08 4 1 -0.22 -0.00 -0.00 -0.47 0.00 -0.00 0.00 -0.30 -0.33 5 1 0.67 0.00 -0.00 0.48 -0.00 -0.00 -0.00 0.50 0.00 6 1 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.32 -0.00 7 1 -0.67 -0.00 0.00 0.48 -0.00 -0.00 -0.00 0.50 -0.00 8 1 0.22 0.00 -0.00 -0.47 -0.00 -0.00 0.00 -0.30 0.33 7 8 9 B1 A1 A1 Frequencies -- 969.9532 1011.7566 1226.6520 Red. masses -- 1.1546 2.0546 2.2592 Frc consts -- 0.6400 1.2391 2.0029 IR Inten -- 11.2419 0.5380 0.0327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.00 0.22 0.01 -0.00 0.04 -0.14 2 6 -0.11 -0.00 0.00 -0.00 -0.00 0.04 0.00 -0.00 0.26 3 6 0.01 0.00 0.00 0.00 -0.22 0.01 0.00 -0.04 -0.14 4 1 -0.16 -0.00 -0.00 -0.00 -0.51 -0.40 0.00 0.08 0.08 5 1 0.25 0.00 -0.00 -0.00 0.15 -0.05 -0.00 -0.63 -0.05 6 1 0.90 0.00 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.25 7 1 0.25 0.00 -0.00 0.00 -0.15 -0.05 0.00 0.63 -0.05 8 1 -0.16 -0.00 0.00 -0.00 0.51 -0.40 -0.00 -0.08 0.08 10 11 12 B2 B2 A1 Frequencies -- 1266.1287 1418.9351 1482.3235 Red. masses -- 1.3481 1.1634 1.2887 Frc consts -- 1.2733 1.3801 1.6683 IR Inten -- 324.9918 33.3751 0.2629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.00 -0.02 0.03 0.00 0.10 -0.05 2 6 -0.00 0.11 0.00 -0.00 -0.10 0.00 -0.00 0.00 0.04 3 6 0.00 -0.07 -0.07 -0.00 -0.02 -0.03 -0.00 -0.10 -0.05 4 1 -0.00 -0.06 -0.06 0.00 0.32 0.42 0.00 0.27 0.45 5 1 0.00 -0.24 -0.05 0.00 0.39 -0.07 0.00 0.44 -0.12 6 1 0.00 0.91 0.00 0.00 0.34 -0.00 0.00 -0.00 0.05 7 1 0.00 -0.24 0.05 0.00 0.39 0.07 -0.00 -0.44 -0.12 8 1 0.00 -0.06 0.06 -0.00 0.32 -0.42 0.00 -0.27 0.45 13 14 15 B2 A1 B2 Frequencies -- 1551.3858 3006.0584 3088.5298 Red. masses -- 2.9844 1.0818 1.0540 Frc consts -- 4.2320 5.7597 5.9235 IR Inten -- 693.1144 78.7983 13.4078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 0.03 -0.00 0.00 0.01 0.00 -0.03 0.03 2 6 -0.00 0.34 -0.00 -0.00 -0.00 -0.08 0.00 0.01 -0.00 3 6 0.00 -0.18 -0.03 0.00 -0.00 0.01 -0.00 -0.03 -0.03 4 1 0.00 0.00 0.22 -0.00 0.08 -0.06 0.00 0.30 -0.23 5 1 0.00 0.39 -0.13 0.00 -0.01 -0.02 0.00 0.07 0.59 6 1 0.00 -0.61 -0.00 0.00 0.00 0.99 0.00 -0.01 0.00 7 1 0.00 0.39 0.13 0.00 0.01 -0.02 -0.00 0.07 -0.59 8 1 0.00 0.00 -0.22 0.00 -0.08 -0.06 -0.00 0.30 0.23 16 17 18 A1 B2 A1 Frequencies -- 3096.2199 3166.2732 3170.9854 Red. masses -- 1.0561 1.1120 1.1114 Frc consts -- 5.9653 6.5685 6.5842 IR Inten -- 40.1998 29.7497 120.6047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.03 0.00 -0.04 -0.06 -0.00 0.04 0.06 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 3 6 -0.00 -0.03 -0.03 -0.00 -0.04 0.06 0.00 -0.04 0.06 4 1 0.00 0.29 -0.22 0.00 0.49 -0.34 0.00 0.49 -0.34 5 1 0.00 0.08 0.60 -0.00 -0.06 -0.37 -0.00 -0.06 -0.35 6 1 0.00 -0.00 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.12 7 1 0.00 -0.08 0.60 0.00 -0.06 0.37 -0.00 0.06 -0.35 8 1 0.00 -0.29 -0.22 -0.00 0.49 0.34 0.00 -0.49 -0.34 ------------------- - 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 6 and mass 12.00000 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: 41.03913 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 29.768236 186.754012 216.522247 X 0.000000 0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.90961 0.46379 0.40002 Rotational constants (GHZ): 60.62641 9.66373 8.33513 Zero-point vibrational energy 165802.6 (Joules/Mol) 39.62778 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 488.15 595.90 618.43 718.27 942.05 (Kelvin) 1334.56 1395.55 1455.69 1764.88 1821.68 2041.53 2132.73 2232.10 4325.05 4443.71 4454.77 4555.56 4562.34 Zero-point correction= 0.063151 (Hartree/Particle) Thermal correction to Energy= 0.067460 Thermal correction to Enthalpy= 0.068404 Thermal correction to Gibbs Free Energy= 0.039023 Sum of electronic and zero-point Energies= -117.253790 Sum of electronic and thermal Energies= -117.249481 Sum of electronic and thermal Enthalpies= -117.248537 Sum of electronic and thermal Free Energies= -117.277918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.332 14.408 61.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.063 Rotational 0.889 2.981 20.337 Vibrational 40.554 8.447 4.438 Vibration 1 0.719 1.597 1.216 Vibration 2 0.778 1.439 0.912 Vibration 3 0.791 1.405 0.859 Vibration 4 0.855 1.252 0.660 Q Log10(Q) Ln(Q) Total Bot 0.112384D-17 -17.949296 -41.329780 Total V=0 0.125335D+12 11.098071 25.554253 Vib (Bot) 0.175136D-28 -28.756625 -66.214576 Vib (Bot) 1 0.547533D+00 -0.261590 -0.602333 Vib (Bot) 2 0.425830D+00 -0.370764 -0.853716 Vib (Bot) 3 0.405419D+00 -0.392096 -0.902834 Vib (Bot) 4 0.329447D+00 -0.482215 -1.110340 Vib (V=0) 0.195318D+01 0.290741 0.669457 Vib (V=0) 1 0.124148D+01 0.093940 0.216304 Vib (V=0) 2 0.115676D+01 0.063242 0.145621 Vib (V=0) 3 0.114371D+01 0.058317 0.134279 Vib (V=0) 4 0.109878D+01 0.040910 0.094199 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103336D+08 7.014251 16.150910 Rotational 0.620981D+04 3.793078 8.733886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045050 0.000000000 0.000045346 2 6 -0.000005326 -0.000000000 0.000002361 3 6 -0.000003350 0.000000000 -0.000063832 4 1 0.000009664 -0.000000000 0.000035527 5 1 -0.000003257 -0.000000000 0.000026599 6 1 -0.000001047 0.000000000 0.000000464 7 1 -0.000021897 -0.000000000 -0.000015448 8 1 -0.000019836 -0.000000000 -0.000031017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063832 RMS 0.000022688 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032949 RMS 0.000014584 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 --- 0.00514 0.00748 0.01419 0.01963 0.02955 Eigenvalues --- 0.09831 0.09963 0.10749 0.10909 0.13595 Eigenvalues --- 0.17096 0.32303 0.34212 0.34539 0.35016 Eigenvalues --- 0.35272 0.38688 0.49363 Angle between quadratic step and forces= 27.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016743 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 -0.00002 -0.00002 2.62906 R2 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 R3 2.04885 0.00003 0.00000 0.00011 0.00011 2.04895 R4 2.62907 0.00000 0.00000 -0.00002 -0.00002 2.62906 R5 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 R6 2.04885 0.00003 0.00000 0.00011 0.00011 2.04895 R7 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 A1 2.12836 0.00002 0.00000 0.00024 0.00024 2.12860 A2 2.11010 0.00001 0.00000 0.00005 0.00005 2.11014 A3 2.04472 -0.00003 0.00000 -0.00029 -0.00029 2.04444 A4 2.30703 0.00001 0.00000 0.00005 0.00005 2.30709 A5 1.98808 -0.00000 0.00000 -0.00003 -0.00003 1.98805 A6 1.98808 -0.00000 0.00000 -0.00003 -0.00003 1.98805 A7 2.11010 0.00001 0.00000 0.00005 0.00005 2.11014 A8 2.12836 0.00002 0.00000 0.00024 0.00024 2.12860 A9 2.04472 -0.00003 0.00000 -0.00029 -0.00029 2.04444 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.774062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3912 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0966 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0842 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0874 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.9463 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.8997 -DE/DX = 0.0 ! ! A3 A(7,1,8) 117.1541 -DE/DX = 0.0 ! ! A4 A(1,2,3) 132.1832 -DE/DX = 0.0 ! ! A5 A(1,2,6) 113.9084 -DE/DX = 0.0 ! ! A6 A(3,2,6) 113.9084 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8997 -DE/DX = 0.0 ! ! A8 A(2,3,5) 121.9463 -DE/DX = 0.0 ! ! A9 A(4,3,5) 117.1541 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,5) 180.0 -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 0.271761D+00 0.690748D+00 0.230409D+01 x -0.248442D+00 -0.631478D+00 -0.210638D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110138D+00 0.279943D+00 0.933790D+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 0.769469D+02 0.114024D+02 0.126868D+02 aniso 0.573523D+02 0.849873D+01 0.945611D+01 xx 0.534085D+02 0.791433D+01 0.880588D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.796663D+02 0.118053D+02 0.131352D+02 zx 0.244742D+02 0.362670D+01 0.403524D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.977660D+02 0.144874D+02 0.161194D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 2.40348503 0.00000000 1.06549937 6 4.80697006 0.00000000 0.00000000 1 6.48134061 0.00000000 1.18078549 1 5.09429117 0.00000000 -2.03464125 1 2.40348503 0.00000000 3.13771828 1 -0.28732111 0.00000000 -2.03464125 1 -1.67437055 0.00000000 1.18078549 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.271761D+00 0.690748D+00 0.230409D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.271761D+00 0.690748D+00 0.230409D+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 0.769469D+02 0.114024D+02 0.126868D+02 aniso 0.573523D+02 0.849873D+01 0.945611D+01 xx 0.108616D+03 0.160952D+02 0.179083D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.796663D+02 0.118053D+02 0.131352D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.425588D+02 0.630656D+01 0.701699D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C3H5(1-)\ESSELMAN\26-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H5(-1) allyl anion C2v\\-1,1\C,0.,0.,0.\C,0.,0.,1.391 245957\C,1.0309152559,0.,2.3254724007\H,0.8187754022,0.,3.3887185227\H ,2.0768351872,0.,2.028115567\H,-1.0024792802,0.,1.8356593946\H,0.92268 06717,0.,-0.5753520378\H,-0.9303195474,0.,-0.5567774899\\Version=ES64L -G16RevC.01\State=1-A1\HF=-117.316941\RMSD=4.641e-09\RMSF=2.269e-05\Ze roPoint=0.0631509\Thermal=0.0674602\ETot=-117.2494808\HTot=-117.248536 6\GTot=-117.277918\Dipole=-0.2484424,0.,0.1101381\DipoleDeriv=-0.00580 29,0.,-0.0153971,0.,-0.8562596,0.,-0.6183055,0.,-1.5709675,0.4972896,0 .,0.9141817,0.,-0.4517675,0.,0.9141817,0.,2.1541721,-0.5498874,0.,-1.1 113607,0.,-0.8562596,0.,-0.5084524,0.,-1.026883,-0.0388552,0.,0.042224 ,0.,0.3440526,0.,0.0042437,0.,-0.2596148,-0.261328,0.,0.0126904,0.,0.1 831025,0.,0.0861259,0.,-0.0551816,-0.2609178,0.,0.1400745,0.,0.1099765 ,0.,0.1400745,0.,-0.0070438,-0.197306,0.,0.1441433,0.,0.1831025,0.,0.0 707078,0.,-0.1192036,-0.1831922,0.,-0.1265561,0.,0.3440526,0.,-0.08857 58,0.,-0.1152778\Polar=53.4085247,0.,79.666252,24.4741619,0.,97.76602\ Quadrupole=3.2967337,-1.0977676,-2.1989661,0.,-3.0322417,0.\PG=C02V [C 2(C1H1),SGV(C2H4)]\NImag=0\\0.60545559,0.,0.03091400,0.00826440,0.,0.6 4668371,-0.10347764,0.,0.02471752,0.61780227,0.,-0.04092151,0.,0.,0.12 882602,-0.00306584,0.,-0.34281063,0.02946445,0.,0.67120428,0.00787331, 0.,-0.03053427,-0.24566490,0.,-0.10413409,0.61986878,0.,0.01604255,0., 0.,-0.04092151,0.,0.,0.03091400,-0.03043406,0.,-0.04737684,-0.13191746 ,0.,-0.20062337,0.02132578,0.,0.63227052,-0.00249706,0.,-0.00088159,0. 00515255,0.,-0.02542644,-0.06444609,0.,0.06011919,0.06357890,0.,0.0040 6651,0.,0.,-0.00487022,0.,0.,-0.00064440,0.,0.,0.00671627,-0.00406890, 0.,0.00092359,0.00823083,0.,-0.01883483,0.05474731,0.,-0.31496896,-0.0 5811476,0.,0.33824087,0.00167691,0.,0.00036144,-0.02104374,0.,0.011362 42,-0.29630198,0.,0.07027712,-0.00359953,0.,0.00018329,0.32153081,0.,- 0.00362743,0.,0.,0.00086292,0.,0.,-0.00977068,0.,0.,-0.00283742,0.,0., 0.00885796,-0.00047912,0.,0.00140316,-0.01816731,0.,0.00942475,0.07279 173,0.,-0.07551180,0.02579819,0.,-0.00567465,-0.07694043,0.,0.07151013 ,-0.00361255,0.,0.00163540,-0.25237832,0.,0.08768885,-0.02475872,0.,0. 01132628,0.00169204,0.,-0.00100724,-0.00300445,0.,-0.00408603,0.278252 79,0.,0.00394097,0.,0.,-0.03896839,0.,0.,0.00394097,0.,0.,-0.00423103, 0.,0.,0.00702356,0.,0.,0.02550139,0.03048917,0.,-0.01301271,0.08768885 ,0.,-0.09344917,-0.01752749,0.,0.00813347,0.00002656,0.,0.00135369,-0. 00364612,0.,-0.00123420,-0.09657894,0.,0.10321105,-0.24625874,0.,0.118 14146,-0.00092800,0.,0.00006179,0.00158515,0.,-0.00056227,0.00019004,0 .,0.00019974,0.00044603,0.,0.00078725,0.00181497,0.,0.00028137,0.26081 749,0.,-0.00977068,0.,0.,0.00086292,0.,0.,-0.00362743,0.,0.,-0.0008190 5,0.,0.,0.00031015,0.,0.,0.00702356,0.,0.,0.00885796,0.11562684,0.,-0. 12555505,0.02959152,0.,-0.01069099,0.00027829,0.,0.00149491,-0.0004604 6,0.,0.00014665,-0.00123323,0.,0.00004188,0.00072129,0.,-0.00605362,-0 .13195950,0.,0.13222345,-0.25915982,0.,-0.12170436,0.00053777,0.,0.004 04886,0.00184445,0.,-0.00013458,-0.00007085,0.,-0.00017028,0.00029595, 0.,0.00029572,0.00199423,0.,-0.00073339,-0.01766694,0.,-0.01256475,0.2 7222522,0.,-0.00064440,0.,0.,-0.00487022,0.,0.,0.00406651,0.,0.,0.0026 1936,0.,0.,-0.00081905,0.,0.,-0.00423103,0.,0.,-0.00283742,0.,0.,0.006 71627,-0.11633248,0.,-0.12025523,-0.02960841,0.,-0.01422004,0.00305273 ,0.,-0.00341792,-0.00106069,0.,-0.00118637,-0.00036448,0.,0.00004074,0 .00030040,0.,0.00105150,0.01305015,0.,0.00839276,0.13096277,0.,0.12959 455\\-0.00004505,0.,-0.00004535,0.00000533,0.,-0.00000236,0.00000335,0 .,0.00006383,-0.00000966,0.,-0.00003553,0.00000326,0.,-0.00002660,0.00 000105,0.,-0.00000046,0.00002190,0.,0.00001545,0.00001984,0.,0.0000310 2\\\@ The archive entry for this job was punched. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 1 minutes 40.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 09:07:05 2026.