Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395573/Gau-526913.inp" -scrdir="/scratch/webmo-1704971/395573/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 526914. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-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) 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 1.37808 B2 1.37808 B3 1.08617 B4 1.0862 B5 1.08395 B6 1.0862 B7 1.08617 A1 118.58896 A2 121.57177 A3 121.14139 A4 120.70552 A5 121.14139 A6 121.57177 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) 1.3781 estimate D2E/DX2 ! ! R2 R(1,7) 1.0862 estimate D2E/DX2 ! ! R3 R(1,8) 1.0862 estimate D2E/DX2 ! ! R4 R(2,3) 1.3781 estimate D2E/DX2 ! ! R5 R(2,6) 1.0839 estimate D2E/DX2 ! ! R6 R(3,4) 1.0862 estimate D2E/DX2 ! ! R7 R(3,5) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.1414 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5718 estimate D2E/DX2 ! ! A3 A(7,1,8) 117.2868 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.589 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.7055 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.7055 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.5718 estimate D2E/DX2 ! ! A8 A(2,3,5) 121.1414 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.2868 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 1.378077 3 6 0 1.210055 0.000000 2.037518 4 1 0 1.266575 0.000000 3.122213 5 1 0 2.148164 0.000000 1.489997 6 1 0 -0.931981 0.000000 1.931568 7 1 0 0.929671 0.000000 -0.561730 8 1 0 -0.925398 0.000000 -0.568680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378077 0.000000 3 C 2.369749 1.378077 0.000000 4 H 3.369337 2.155511 1.086167 0.000000 5 H 2.614326 2.151078 1.086199 1.855082 0.000000 6 H 2.144655 1.083947 2.144655 2.500257 3.111636 7 H 1.086199 2.151078 2.614326 3.699316 2.386275 8 H 1.086167 2.155511 3.369337 4.292720 3.699316 6 7 8 6 H 0.000000 7 H 3.111636 0.000000 8 H 2.500257 1.855082 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 -1.184875 -0.210780 2 6 0 -0.000000 0.000000 0.492902 3 6 0 0.000000 1.184875 -0.210780 4 1 0 -0.000000 2.146360 0.294498 5 1 0 -0.000000 1.193138 -1.296947 6 1 0 -0.000000 0.000000 1.576849 7 1 0 -0.000000 -1.193138 -1.296947 8 1 0 -0.000000 -2.146360 0.294498 --------------------------------------------------------------------- Rotational constants (GHZ): 50.2939856 11.0225573 9.0410893 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4461774874 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= 1.07D-04 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) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (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) = -117.004848010 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.48721 -10.48721 -10.44125 -1.07750 -0.94675 Alpha occ. eigenvalues -- -0.82183 -0.75032 -0.71088 -0.64920 -0.63028 Alpha occ. eigenvalues -- -0.57927 Alpha virt. eigenvalues -- -0.38678 -0.21839 -0.15854 -0.14212 -0.13067 Alpha virt. eigenvalues -- -0.09966 -0.09791 -0.09210 -0.08555 -0.05774 Alpha virt. eigenvalues -- -0.05204 -0.04982 -0.03244 -0.01330 -0.00871 Alpha virt. eigenvalues -- 0.02840 0.03770 0.05268 0.05704 0.11035 Alpha virt. eigenvalues -- 0.11952 0.18834 0.21531 0.25913 0.26492 Alpha virt. eigenvalues -- 0.28251 0.28992 0.29927 0.33378 0.36893 Alpha virt. eigenvalues -- 0.36902 0.38833 0.40989 0.44032 0.45814 Alpha virt. eigenvalues -- 0.50607 0.52756 0.53628 0.54311 0.54684 Alpha virt. eigenvalues -- 0.57202 0.57466 0.70429 0.78444 0.81505 Alpha virt. eigenvalues -- 0.88807 0.91504 0.97145 1.02822 1.05839 Alpha virt. eigenvalues -- 1.11964 1.15711 1.19338 1.40905 1.46281 Alpha virt. eigenvalues -- 1.47738 1.53335 1.67215 1.68023 1.83616 Alpha virt. eigenvalues -- 1.86549 1.90043 1.94751 1.96344 2.16409 Alpha virt. eigenvalues -- 2.21285 2.23121 2.32838 2.43300 2.43933 Alpha virt. eigenvalues -- 2.52623 2.53776 2.55262 2.55979 2.61755 Alpha virt. eigenvalues -- 2.69048 2.81396 2.83676 2.88649 2.88775 Alpha virt. eigenvalues -- 2.91812 2.99196 3.02969 3.10655 3.18765 Alpha virt. eigenvalues -- 3.22195 3.29035 3.29383 3.34059 3.35439 Alpha virt. eigenvalues -- 3.49150 3.50989 3.59068 3.85723 3.86668 Alpha virt. eigenvalues -- 4.30492 4.68859 23.51672 23.63408 23.74219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785087 0.429725 0.086379 0.011628 0.001658 -0.029090 2 C 0.429725 4.690533 0.429725 -0.033531 -0.031458 0.414474 3 C 0.086379 0.429725 4.785087 0.395298 0.391745 -0.029090 4 H 0.011628 -0.033531 0.395298 0.435870 -0.016954 -0.002535 5 H 0.001658 -0.031458 0.391745 -0.016954 0.455332 0.002969 6 H -0.029090 0.414474 -0.029090 -0.002535 0.002969 0.469851 7 H 0.391745 -0.031458 0.001658 0.000073 0.003768 0.002969 8 H 0.395298 -0.033531 0.011628 -0.000163 0.000073 -0.002535 7 8 1 C 0.391745 0.395298 2 C -0.031458 -0.033531 3 C 0.001658 0.011628 4 H 0.000073 -0.000163 5 H 0.003768 0.000073 6 H 0.002969 -0.002535 7 H 0.455332 -0.016954 8 H -0.016954 0.435870 Mulliken charges: 1 1 C -0.072431 2 C 0.165519 3 C -0.072431 4 H 0.210313 5 H 0.192866 6 H 0.172985 7 H 0.192866 8 H 0.210313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330748 2 C 0.338504 3 C 0.330748 Electronic spatial extent (au): = 159.1985 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.5516 Tot= 0.5516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9665 YY= -5.9759 ZZ= -12.8366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7068 YY= 6.2838 ZZ= -0.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2107 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3707 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.2691 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9246 YYYY= -95.9173 ZZZZ= -35.2706 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.9168 XXZZ= -11.5038 YYZZ= -26.7499 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.544617748736D+01 E-N=-3.958374065505D+02 KE= 1.164660492962D+02 Symmetry A1 KE= 7.416168644931D+01 Symmetry A2 KE= 5.397738840471D-32 Symmetry B1 KE= 2.113580134680D+00 Symmetry B2 KE= 4.019078271217D+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 -0.000137726 0.000000000 0.000090118 2 6 0.000015120 -0.000000000 -0.000008980 3 6 -0.000145035 0.000000000 0.000077810 4 1 0.000060550 -0.000000000 0.000030086 5 1 0.000102406 -0.000000000 -0.000045287 6 1 0.000013360 0.000000000 -0.000007934 7 1 0.000088769 -0.000000000 -0.000068249 8 1 0.000002556 -0.000000000 -0.000067564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145035 RMS 0.000060879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111272 RMS 0.000044745 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 --- 0.02379 0.02379 0.02379 0.02379 0.02379 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.35256 0.35256 0.35259 0.35259 Eigenvalues --- 0.35522 0.49456 0.49456 RFO step: Lambda=-1.89034948D-07 EMin= 2.37875813D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024157 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60419 0.00005 0.00000 0.00009 0.00009 2.60428 R2 2.05262 0.00011 0.00000 0.00032 0.00032 2.05293 R3 2.05256 0.00003 0.00000 0.00009 0.00009 2.05265 R4 2.60419 0.00005 0.00000 0.00009 0.00009 2.60428 R5 2.04836 -0.00002 0.00000 -0.00004 -0.00004 2.04832 R6 2.05256 0.00003 0.00000 0.00009 0.00009 2.05265 R7 2.05262 0.00011 0.00000 0.00032 0.00032 2.05293 A1 2.11432 -0.00002 0.00000 -0.00014 -0.00014 2.11417 A2 2.12183 0.00007 0.00000 0.00045 0.00045 2.12228 A3 2.04704 -0.00005 0.00000 -0.00031 -0.00031 2.04674 A4 2.06977 0.00002 0.00000 0.00008 0.00008 2.06985 A5 2.10671 -0.00001 0.00000 -0.00004 -0.00004 2.10667 A6 2.10671 -0.00001 0.00000 -0.00004 -0.00004 2.10667 A7 2.12183 0.00007 0.00000 0.00045 0.00045 2.12228 A8 2.11432 -0.00002 0.00000 -0.00014 -0.00014 2.11417 A9 2.04704 -0.00005 0.00000 -0.00031 -0.00031 2.04674 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 0.000111 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-9.451747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0862 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3781 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0862 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 121.1414 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5718 -DE/DX = 0.0001 ! ! A3 A(7,1,8) 117.2868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.589 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7055 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7055 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5718 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 121.1414 -DE/DX = 0.0 ! ! A9 A(4,3,5) 117.2868 -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 1.378077 3 6 0 1.210055 -0.000000 2.037518 4 1 0 1.266575 -0.000000 3.122213 5 1 0 2.148164 -0.000000 1.489997 6 1 0 -0.931981 -0.000000 1.931568 7 1 0 0.929671 0.000000 -0.561730 8 1 0 -0.925398 0.000000 -0.568680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378077 0.000000 3 C 2.369749 1.378077 0.000000 4 H 3.369337 2.155511 1.086167 0.000000 5 H 2.614326 2.151078 1.086199 1.855082 0.000000 6 H 2.144655 1.083947 2.144655 2.500257 3.111636 7 H 1.086199 2.151078 2.614326 3.699316 2.386275 8 H 1.086167 2.155511 3.369337 4.292720 3.699316 6 7 8 6 H 0.000000 7 H 3.111636 0.000000 8 H 2.500257 1.855082 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 -1.184875 -0.210780 2 6 0 -0.000000 -0.000000 0.492902 3 6 0 0.000000 1.184875 -0.210780 4 1 0 -0.000000 2.146360 0.294498 5 1 0 0.000000 1.193138 -1.296947 6 1 0 -0.000000 -0.000000 1.576849 7 1 0 -0.000000 -1.193138 -1.296947 8 1 0 -0.000000 -2.146360 0.294498 --------------------------------------------------------------------- Rotational constants (GHZ): 50.2939856 11.0225573 9.0410893 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=1.37807677 B2=1.37807677 B3=1.08616738 B4=1.08619881 B5=1.08394721 B6=1.08619881 B7=1.08616738 A1=118.58895589 A2=121.57176729 A3=121.14139161 A4=120.70552205 A5=121.14139161 A6=121.57176729 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\09-Au g-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H5(+1) C2v\\1,1\C,0.,0.,0 .\C,0.,0.,1.378076769\C,1.2100550757,0.,2.0375176647\H,1.2665752802,0. ,3.122213491\H,2.148164426,0.,1.4899971676\H,-0.9319811325,0.,1.931568 1665\H,0.9296707235,0.,-0.5617296447\H,-0.9253983411,0.,-0.5686804721\ \Version=ES64L-G16RevC.01\State=1-A1\HF=-117.004848\RMSD=2.278e-09\RMS F=6.088e-05\Dipole=0.1865927,0.,-0.110815\Quadrupole=0.9010245,-4.2428 879,3.3418634,0.,2.2394346,0.\PG=C02V [C2(C1H1),SGV(C2H4)]\\@ The archive entry for this job was punched. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 38.7 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 Sun Aug 9 16:16:51 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-1704971/395573/Gau-526914.chk" ------------ C3H5(+1) C2v ------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.378076769 C,0,1.2100550757,0.,2.0375176647 H,0,1.2665752802,0.,3.122213491 H,0,2.148164426,0.,1.4899971676 H,0,-0.9319811325,0.,1.9315681665 H,0,0.9296707235,0.,-0.5617296447 H,0,-0.9253983411,0.,-0.5686804721 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3781 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.1414 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5718 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 117.2868 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.589 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.7055 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7055 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5718 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 121.1414 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 117.2868 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 1.378077 3 6 0 1.210055 -0.000000 2.037518 4 1 0 1.266575 -0.000000 3.122213 5 1 0 2.148164 0.000000 1.489997 6 1 0 -0.931981 -0.000000 1.931568 7 1 0 0.929671 0.000000 -0.561730 8 1 0 -0.925398 0.000000 -0.568680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378077 0.000000 3 C 2.369749 1.378077 0.000000 4 H 3.369337 2.155511 1.086167 0.000000 5 H 2.614326 2.151078 1.086199 1.855082 0.000000 6 H 2.144655 1.083947 2.144655 2.500257 3.111636 7 H 1.086199 2.151078 2.614326 3.699316 2.386275 8 H 1.086167 2.155511 3.369337 4.292720 3.699316 6 7 8 6 H 0.000000 7 H 3.111636 0.000000 8 H 2.500257 1.855082 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 -1.184875 -0.210780 2 6 0 0.000000 0.000000 0.492902 3 6 0 0.000000 1.184875 -0.210780 4 1 0 -0.000000 2.146360 0.294498 5 1 0 -0.000000 1.193138 -1.296947 6 1 0 0.000000 0.000000 1.576849 7 1 0 -0.000000 -1.193138 -1.296947 8 1 0 -0.000000 -2.146360 0.294498 --------------------------------------------------------------------- Rotational constants (GHZ): 50.2939856 11.0225573 9.0410893 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 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.4461774874 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= 1.07D-04 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-1704971/395573/Gau-526914.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) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (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) = -117.004848010 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 111 NBasis= 111 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 111 NOA= 11 NOB= 11 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.57067960D+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= 6.11D-15 5.56D-09 XBig12= 8.58D+01 8.66D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 6.11D-15 5.56D-09 XBig12= 1.82D+01 8.97D-01. 18 vectors produced by pass 2 Test12= 6.11D-15 5.56D-09 XBig12= 3.05D-01 1.36D-01. 18 vectors produced by pass 3 Test12= 6.11D-15 5.56D-09 XBig12= 6.59D-04 5.73D-03. 18 vectors produced by pass 4 Test12= 6.11D-15 5.56D-09 XBig12= 7.05D-07 1.47D-04. 14 vectors produced by pass 5 Test12= 6.11D-15 5.56D-09 XBig12= 1.00D-09 9.18D-06. 3 vectors produced by pass 6 Test12= 6.11D-15 5.56D-09 XBig12= 1.72D-12 3.97D-07. 1 vectors produced by pass 7 Test12= 6.11D-15 5.56D-09 XBig12= 1.87D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 108 with 18 vectors. Isotropic polarizability for W= 0.000000 32.11 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) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.48721 -10.48721 -10.44125 -1.07750 -0.94675 Alpha occ. eigenvalues -- -0.82183 -0.75032 -0.71088 -0.64920 -0.63028 Alpha occ. eigenvalues -- -0.57927 Alpha virt. eigenvalues -- -0.38678 -0.21839 -0.15854 -0.14212 -0.13067 Alpha virt. eigenvalues -- -0.09966 -0.09791 -0.09210 -0.08555 -0.05774 Alpha virt. eigenvalues -- -0.05204 -0.04982 -0.03244 -0.01330 -0.00871 Alpha virt. eigenvalues -- 0.02840 0.03770 0.05268 0.05704 0.11035 Alpha virt. eigenvalues -- 0.11952 0.18834 0.21531 0.25913 0.26492 Alpha virt. eigenvalues -- 0.28251 0.28992 0.29927 0.33378 0.36893 Alpha virt. eigenvalues -- 0.36902 0.38833 0.40989 0.44032 0.45814 Alpha virt. eigenvalues -- 0.50607 0.52756 0.53628 0.54311 0.54684 Alpha virt. eigenvalues -- 0.57202 0.57466 0.70429 0.78444 0.81505 Alpha virt. eigenvalues -- 0.88807 0.91504 0.97145 1.02822 1.05839 Alpha virt. eigenvalues -- 1.11964 1.15711 1.19338 1.40905 1.46281 Alpha virt. eigenvalues -- 1.47738 1.53335 1.67215 1.68023 1.83616 Alpha virt. eigenvalues -- 1.86549 1.90043 1.94751 1.96344 2.16409 Alpha virt. eigenvalues -- 2.21285 2.23121 2.32838 2.43300 2.43933 Alpha virt. eigenvalues -- 2.52623 2.53776 2.55262 2.55979 2.61755 Alpha virt. eigenvalues -- 2.69048 2.81396 2.83676 2.88649 2.88775 Alpha virt. eigenvalues -- 2.91812 2.99196 3.02969 3.10655 3.18765 Alpha virt. eigenvalues -- 3.22195 3.29035 3.29383 3.34059 3.35439 Alpha virt. eigenvalues -- 3.49150 3.50989 3.59068 3.85723 3.86668 Alpha virt. eigenvalues -- 4.30492 4.68859 23.51672 23.63408 23.74219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.785087 0.429725 0.086379 0.011628 0.001658 -0.029090 2 C 0.429725 4.690533 0.429725 -0.033531 -0.031458 0.414474 3 C 0.086379 0.429725 4.785087 0.395298 0.391745 -0.029090 4 H 0.011628 -0.033531 0.395298 0.435870 -0.016954 -0.002535 5 H 0.001658 -0.031458 0.391745 -0.016954 0.455332 0.002969 6 H -0.029090 0.414474 -0.029090 -0.002535 0.002969 0.469851 7 H 0.391745 -0.031458 0.001658 0.000073 0.003768 0.002969 8 H 0.395298 -0.033531 0.011628 -0.000163 0.000073 -0.002535 7 8 1 C 0.391745 0.395298 2 C -0.031458 -0.033531 3 C 0.001658 0.011628 4 H 0.000073 -0.000163 5 H 0.003768 0.000073 6 H 0.002969 -0.002535 7 H 0.455332 -0.016954 8 H -0.016954 0.435870 Mulliken charges: 1 1 C -0.072431 2 C 0.165519 3 C -0.072431 4 H 0.210313 5 H 0.192866 6 H 0.172985 7 H 0.192866 8 H 0.210313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330748 2 C 0.338504 3 C 0.330748 APT charges: 1 1 C 0.404732 2 C -0.432690 3 C 0.404732 4 H 0.136529 5 H 0.112473 6 H 0.125224 7 H 0.112473 8 H 0.136529 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.653733 2 C -0.307467 3 C 0.653733 Electronic spatial extent (au): = 159.1985 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.5516 Tot= 0.5516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9665 YY= -5.9759 ZZ= -12.8366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7068 YY= 6.2838 ZZ= -0.5769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.2107 XYY= -0.0000 XXY= -0.0000 XXZ= -0.3707 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.2691 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.9246 YYYY= -95.9173 ZZZZ= -35.2706 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.9168 XXZZ= -11.5038 YYZZ= -26.7499 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.544617748736D+01 E-N=-3.958374066332D+02 KE= 1.164660493264D+02 Symmetry A1 KE= 7.416168645369D+01 Symmetry A2 KE= 5.137992443489D-20 Symmetry B1 KE= 2.113580139149D+00 Symmetry B2 KE= 4.019078273360D+01 Exact polarizability: 18.757 0.000 48.847 0.000 -0.000 28.737 Approx polarizability: 27.208 0.000 86.070 0.000 0.000 39.575 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 --- -15.9236 -10.4450 -9.3671 -0.0007 -0.0007 0.0009 Low frequencies --- 309.6380 445.4761 615.4681 Diagonal vibrational polarizability: 3.9597370 4.1275781 0.3431898 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 B1 A1 A2 Frequencies -- 309.6377 445.4761 615.4681 Red. masses -- 1.3324 1.9615 1.0099 Frc consts -- 0.0753 0.2293 0.2254 IR Inten -- 9.4300 0.2608 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.00 0.00 0.15 -0.06 -0.01 -0.00 0.00 2 6 -0.16 -0.00 -0.00 -0.00 0.00 0.18 -0.00 0.00 -0.00 3 6 0.05 0.00 0.00 0.00 -0.15 -0.06 0.01 0.00 0.00 4 1 0.64 -0.00 0.00 0.00 0.02 -0.40 -0.39 0.00 0.00 5 1 -0.26 0.00 -0.00 0.00 -0.53 -0.06 0.59 -0.00 0.00 6 1 0.06 -0.00 -0.00 0.00 0.00 0.18 0.00 -0.00 -0.00 7 1 -0.26 -0.00 -0.00 -0.00 0.53 -0.06 -0.59 -0.00 -0.00 8 1 0.64 0.00 0.00 0.00 -0.02 -0.40 0.39 0.00 0.00 4 5 6 B2 B1 A1 Frequencies -- 959.1588 1038.6114 1054.0688 Red. masses -- 1.1508 1.1497 1.7650 Frc consts -- 0.6238 0.7307 1.1554 IR Inten -- 2.0891 35.6369 1.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 0.01 -0.00 0.00 -0.00 0.18 -0.02 2 6 0.00 -0.01 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 -0.03 3 6 -0.00 -0.03 -0.07 0.01 0.00 -0.00 -0.00 -0.18 -0.02 4 1 -0.00 -0.26 0.36 -0.11 0.00 -0.00 -0.00 -0.45 0.46 5 1 0.00 0.48 -0.07 0.26 -0.00 0.00 0.00 0.23 -0.01 6 1 -0.00 0.35 -0.00 0.91 -0.00 0.00 0.00 -0.00 -0.04 7 1 -0.00 0.48 0.07 0.26 0.00 0.00 0.00 -0.23 -0.01 8 1 0.00 -0.26 -0.36 -0.11 -0.00 -0.00 0.00 0.45 0.46 7 8 9 B1 A2 B2 Frequencies -- 1154.9498 1157.9983 1300.3113 Red. masses -- 1.4392 1.3275 1.3073 Frc consts -- 1.1311 1.0488 1.3024 IR Inten -- 21.0063 0.0000 56.2026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.00 0.00 0.12 0.00 -0.00 -0.00 -0.05 -0.08 2 6 0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.00 3 6 -0.13 0.00 0.00 -0.12 -0.00 0.00 0.00 -0.05 0.08 4 1 0.45 0.00 -0.00 0.57 -0.00 0.00 -0.00 -0.06 0.07 5 1 0.52 -0.00 0.00 0.40 -0.00 0.00 -0.00 -0.28 0.10 6 1 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.88 -0.00 7 1 0.52 0.00 0.00 -0.40 -0.00 -0.00 0.00 -0.28 -0.10 8 1 0.45 -0.00 -0.00 -0.57 -0.00 0.00 0.00 -0.06 -0.07 10 11 12 A1 B2 A1 Frequencies -- 1311.7963 1452.5278 1553.2089 Red. masses -- 2.1596 1.2265 1.3773 Frc consts -- 2.1895 1.5246 1.9576 IR Inten -- 3.8590 102.5769 12.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 -0.13 -0.00 0.00 0.03 0.00 -0.10 -0.07 2 6 0.00 0.00 0.26 0.00 0.13 0.00 0.00 0.00 0.07 3 6 -0.00 0.05 -0.13 0.00 0.00 -0.03 0.00 0.10 -0.07 4 1 0.00 0.01 -0.02 -0.00 -0.26 0.44 -0.00 -0.19 0.48 5 1 0.00 0.62 -0.14 -0.00 -0.37 -0.02 -0.00 -0.45 -0.08 6 1 -0.00 0.00 0.29 -0.00 -0.42 -0.00 -0.00 0.00 0.08 7 1 0.00 -0.62 -0.14 0.00 -0.37 0.02 -0.00 0.45 -0.08 8 1 0.00 -0.01 -0.02 0.00 -0.26 -0.44 -0.00 0.19 0.48 13 14 15 B2 A1 B2 Frequencies -- 1612.0467 3132.2271 3133.0794 Red. masses -- 2.8383 1.0579 1.0604 Frc consts -- 4.3458 6.1150 6.1326 IR Inten -- 174.9906 1.3623 10.2342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.17 -0.07 0.00 -0.04 -0.03 -0.00 0.04 0.03 2 6 -0.00 0.31 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 3 6 0.00 -0.17 0.07 0.00 0.04 -0.03 0.00 0.04 -0.03 4 1 -0.00 -0.00 -0.32 -0.00 -0.43 -0.23 -0.00 -0.42 -0.23 5 1 -0.00 0.45 0.09 -0.00 0.00 0.51 -0.00 0.00 0.52 6 1 -0.00 -0.46 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 7 1 -0.00 0.45 -0.09 -0.00 -0.00 0.51 0.00 0.00 -0.52 8 1 0.00 -0.00 0.32 -0.00 0.43 -0.23 0.00 -0.42 0.23 16 17 18 A1 B2 A1 Frequencies -- 3188.9843 3234.4699 3236.8893 Red. masses -- 1.0963 1.1214 1.1195 Frc consts -- 6.5685 6.9121 6.9110 IR Inten -- 5.1733 9.0805 22.2410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 0.00 -0.04 0.06 -0.00 0.04 -0.06 2 6 0.00 0.00 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.02 3 6 -0.00 0.01 0.02 -0.00 -0.04 -0.06 0.00 -0.04 -0.06 4 1 -0.00 -0.09 -0.05 0.00 0.46 0.24 0.00 0.44 0.23 5 1 0.00 -0.00 -0.10 -0.00 0.00 0.48 -0.00 -0.00 0.48 6 1 -0.00 0.00 0.98 0.00 -0.01 0.00 -0.00 -0.00 0.21 7 1 0.00 0.00 -0.10 0.00 0.00 -0.48 -0.00 0.00 0.48 8 1 -0.00 0.09 -0.05 -0.00 0.46 -0.24 0.00 -0.44 0.23 ------------------- - 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 -- 35.883837 163.731623 199.615460 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) 2.41373 0.52900 0.43390 Rotational constants (GHZ): 50.29399 11.02256 9.04109 Zero-point vibrational energy 178787.3 (Joules/Mol) 42.73120 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 445.50 640.94 885.52 1380.02 1494.33 (Kelvin) 1516.57 1661.72 1666.10 1870.86 1887.38 2089.86 2234.72 2319.38 4506.58 4507.80 4588.24 4653.68 4657.16 Zero-point correction= 0.068097 (Hartree/Particle) Thermal correction to Energy= 0.071936 Thermal correction to Enthalpy= 0.072880 Thermal correction to Gibbs Free Energy= 0.044172 Sum of electronic and zero-point Energies= -116.936752 Sum of electronic and thermal Energies= -116.932912 Sum of electronic and thermal Enthalpies= -116.931968 Sum of electronic and thermal Free Energies= -116.960676 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.141 12.031 60.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.063 Rotational 0.889 2.981 20.311 Vibrational 43.363 6.070 3.046 Vibration 1 0.699 1.655 1.364 Vibration 2 0.805 1.371 0.810 Vibration 3 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.480933D-20 -20.317916 -46.783730 Total V=0 0.100989D+12 11.004274 25.338277 Vib (Bot) 0.759285D-31 -31.119595 -71.655516 Vib (Bot) 1 0.610818D+00 -0.214088 -0.492956 Vib (Bot) 2 0.386362D+00 -0.413006 -0.950981 Vib (Bot) 3 0.238744D+00 -0.622067 -1.432363 Vib (V=0) 0.159439D+01 0.202595 0.466491 Vib (V=0) 1 0.128937D+01 0.110376 0.254151 Vib (V=0) 2 0.113188D+01 0.053801 0.123882 Vib (V=0) 3 0.105407D+01 0.022871 0.052663 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103336D+08 7.014251 16.150910 Rotational 0.612955D+04 3.787428 8.720876 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137728 0.000000000 0.000090116 2 6 0.000015127 0.000000000 -0.000008984 3 6 -0.000145035 0.000000000 0.000077813 4 1 0.000060550 -0.000000000 0.000030085 5 1 0.000102406 -0.000000000 -0.000045287 6 1 0.000013354 0.000000000 -0.000007931 7 1 0.000088769 -0.000000000 -0.000068249 8 1 0.000002557 -0.000000000 -0.000067564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145035 RMS 0.000060879 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111272 RMS 0.000044745 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 --- 0.00727 0.02220 0.02442 0.05487 0.05791 Eigenvalues --- 0.10623 0.10927 0.11278 0.12459 0.13800 Eigenvalues --- 0.18805 0.35590 0.35713 0.35763 0.35798 Eigenvalues --- 0.35907 0.45199 0.53133 Angle between quadratic step and forces= 31.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032360 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.01D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60419 0.00005 0.00000 0.00005 0.00005 2.60424 R2 2.05262 0.00011 0.00000 0.00033 0.00033 2.05295 R3 2.05256 0.00003 0.00000 0.00009 0.00009 2.05265 R4 2.60419 0.00005 0.00000 0.00005 0.00005 2.60424 R5 2.04836 -0.00002 0.00000 -0.00004 -0.00004 2.04833 R6 2.05256 0.00003 0.00000 0.00009 0.00009 2.05265 R7 2.05262 0.00011 0.00000 0.00033 0.00033 2.05295 A1 2.11432 -0.00002 0.00000 -0.00014 -0.00014 2.11417 A2 2.12183 0.00007 0.00000 0.00059 0.00059 2.12242 A3 2.04704 -0.00005 0.00000 -0.00045 -0.00045 2.04659 A4 2.06977 0.00002 0.00000 -0.00000 -0.00000 2.06977 A5 2.10671 -0.00001 0.00000 0.00000 0.00000 2.10671 A6 2.10671 -0.00001 0.00000 0.00000 0.00000 2.10671 A7 2.12183 0.00007 0.00000 0.00059 0.00059 2.12242 A8 2.11432 -0.00002 0.00000 -0.00014 -0.00014 2.11417 A9 2.04704 -0.00005 0.00000 -0.00045 -0.00045 2.04659 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 0.000111 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.101765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0862 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3781 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0862 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0862 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 121.1414 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5718 -DE/DX = 0.0001 ! ! A3 A(7,1,8) 117.2868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.589 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.7055 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7055 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5718 -DE/DX = 0.0001 ! ! A8 A(2,3,5) 121.1414 -DE/DX = 0.0 ! ! A9 A(4,3,5) 117.2868 -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 0.217018D+00 0.551605D+00 0.183996D+01 x 0.186593D+00 0.474272D+00 0.158200D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.110815D+00 -0.281664D+00 -0.939529D+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 0.321135D+02 0.475873D+01 0.529480D+01 aniso 0.265465D+02 0.393378D+01 0.437692D+01 xx 0.339801D+02 0.503533D+01 0.560256D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.187569D+02 0.277949D+01 0.309260D+01 zx 0.882923D+01 0.130836D+01 0.145574D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.436034D+02 0.646136D+01 0.718923D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 2.23908854 -0.00000000 -1.32976538 6 4.47817707 -0.00000000 -0.00000000 1 6.29512128 -0.00000000 -0.95483593 1 4.49379192 -0.00000000 2.05255887 1 2.23908854 -0.00000000 -3.37812874 1 -0.01561485 -0.00000000 2.05255887 1 -1.81694421 -0.00000000 -0.95483593 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.217018D+00 0.551605D+00 0.183996D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.217018D+00 0.551605D+00 0.183996D+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 0.321135D+02 0.475873D+01 0.529480D+01 aniso 0.265465D+02 0.393378D+01 0.437692D+01 xx 0.488470D+02 0.723837D+01 0.805377D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.187569D+02 0.277949D+01 0.309260D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.287365D+02 0.425831D+01 0.473801D+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\09-Au g-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C3H5(+1) C2v\\1,1\C,0.,0.,0.\C,0.,0.,1.378076769\C,1.21 00550757,0.,2.0375176647\H,1.2665752802,0.,3.122213491\H,2.148164426,0 .,1.4899971676\H,-0.9319811325,0.,1.9315681665\H,0.9296707235,0.,-0.56 17296447\H,-0.9253983411,0.,-0.5686804721\\Version=ES64L-G16RevC.01\St ate=1-A1\HF=-117.004848\RMSD=2.492e-10\RMSF=6.088e-05\ZeroPoint=0.0680 965\Thermal=0.071936\ETot=-116.932912\HTot=-116.9319678\GTot=-116.9606 755\Dipole=0.1865928,0.,-0.110815\DipoleDeriv=0.2007812,0.,0.0359957,0 .,0.2008724,0.,0.3819314,0.,0.8125416,-0.2763501,0.,-0.6339359,0.,-0.0 544217,0.,-0.633936,0.,-0.9672993,0.4968542,0.,0.5432816,0.,0.2008724, 0.,0.1973459,0.,0.5164686,0.127084,0.,0.0350737,0.,0.1118928,0.,0.0262 712,0.,0.1706097,0.1494748,0.,0.0181888,0.,0.1297137,0.,0.0316686,0.,0 .0582301,0.1091141,0.,-0.0110296,0.,0.1694639,0.,-0.0110296,0.,0.09709 26,0.0581745,0.,-0.018087,0.,0.1297137,0.,-0.0315668,0.,0.1495303,0.13 48672,0.,0.0305128,0.,0.1118928,0.,0.0393153,0.,0.1628265\Polar=33.980 0921,0.,18.7569355,8.8292344,0.,43.6033867\Quadrupole=0.9010244,-4.242 8879,3.3418635,0.,2.2394347,0.\PG=C02V [C2(C1H1),SGV(C2H4)]\NImag=0\\0 .66190442,0.,0.16033752,0.00406313,0.,0.72764805,-0.11899456,0.,0.0236 0687,0.74552736,0.,-0.06272223,0.,0.,0.11578555,0.01239435,0.,-0.40940 378,-0.02088441,0.,0.72276470,-0.00194716,0.,-0.02018175,-0.35803170,0 .,-0.10666064,0.70917933,0.,-0.00017232,0.,0.,-0.06272223,0.,0.,0.1603 3752,-0.03913034,0.,-0.03427033,-0.11787316,0.,-0.17036664,0.02982643, 0.,0.68037314,-0.00513327,0.,-0.00246206,0.00519742,0.,-0.02783365,-0. 06279105,0.,-0.00706290,0.05487599,0.,0.00906776,0.,0.,0.01917701,0.,0 .,-0.05575087,0.,0.,0.02368120,-0.00208766,0.,-0.00247074,0.00360277,0 .,-0.00272607,-0.01371176,0.,-0.34553479,0.01495576,0.,0.35649017,0.00 173589,0.,0.00021533,-0.01837523,0.,0.01703102,-0.26692065,0.,0.122148 22,0.00633260,0.,-0.00299730,0.27792694,0.,-0.00615829,0.,0.,0.0086213 3,0.,0.,-0.04895318,0.,0.,0.01248833,0.,0.,0.02366616,-0.00183150,0.,0 .00295873,-0.01610933,0.,0.01034377,0.12895364,0.,-0.13815460,0.023639 34,0.,-0.00648960,-0.13217300,0.,0.13329125,0.00764429,0.,-0.00304401, -0.26797318,0.,0.12438464,-0.02167785,0.,0.01296646,0.00107381,0.,0.00 004714,-0.00130413,0.,-0.00264531,0.28080203,0.,0.00435161,0.,0.,-0.04 593776,0.,0.,0.00435161,0.,0.,-0.00413252,0.,0.,0.00779967,0.,0.,0.029 90024,0.02894607,0.,-0.01627043,0.12438464,0.,-0.13240197,-0.01902363, 0.,0.01305170,0.00030917,0.,0.00070195,-0.00291312,0.,-0.00160733,-0.1 3001251,0.,0.13909680,-0.27314765,0.,0.12556013,0.00338031,0.,-0.00425 327,0.00335780,0.,-0.00094761,0.00003386,0.,0.00002263,0.00032183,0.,0 .00000789,0.00079763,0.,-0.00149992,0.27748309,0.,-0.04895318,0.,0.,0. 00862133,0.,0.,-0.00615829,0.,0.,0.00138247,0.,0.,0.00115352,0.,0.,0.0 0779967,0.,0.,0.02366616,0.11875471,0.,-0.13192761,0.02888708,0.,-0.01 141177,0.00109922,0.,0.00133682,-0.00026204,0.,0.00022619,-0.00118475, 0.,-0.00031952,-0.00176773,0.,-0.00370909,-0.13241489,0.,0.13373510,-0 .27206196,0.,-0.12775764,0.00926959,0.,0.00582196,-0.00116872,0.,0.000 07290,0.00041063,0.,0.00016844,0.00028275,0.,0.00015826,0.00063739,0., -0.00019070,-0.01222687,0.,-0.01311162,0.27485720,0.,-0.05575087,0.,0. ,0.01917701,0.,0.,0.00906776,0.,0.,-0.00591339,0.,0.,0.00138247,0.,0., -0.00413252,0.,0.,0.01248833,0.,0.,0.02368120,-0.12110878,0.,-0.136263 89,-0.02561445,0.,-0.00679823,-0.00030151,0.,-0.00643529,-0.00128362,0 .,-0.00019711,-0.00012641,0.,-0.00002269,0.00007133,0.,0.00113837,0.01 352503,0.,0.01206988,0.13483840,0.,0.13650897\\0.00013773,0.,-0.000090 12,-0.00001513,0.,0.00000898,0.00014503,0.,-0.00007781,-0.00006055,0., -0.00003009,-0.00010241,0.,0.00004529,-0.00001335,0.,0.00000793,-0.000 08877,0.,0.00006825,-0.00000256,0.,0.00006756\\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:16:58 2026.