Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261927/Gau-909254.inp" -scrdir="/scratch/webmo-1704971/261927/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 909255. 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 13-May-2025 ****************************************** ------------------------------- #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; ----------- C3H6(+1) C1 ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 4 B5 5 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.44352 B2 1.08846 B3 1.41259 B4 1.08471 B5 1.08552 B6 1.10837 B7 1.08682 B8 1.10837 A1 118.16986 A2 124.38467 A3 120.76927 A4 118.49517 A5 108.86398 A6 115.43648 A7 108.86398 D1 -180. D2 -180. D3 -180. D4 53.92514 D5 -180. D6 -53.92514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 estimate D2E/DX2 ! ! R2 R(1,7) 1.1084 estimate D2E/DX2 ! ! R3 R(1,8) 1.0868 estimate D2E/DX2 ! ! R4 R(1,9) 1.1084 estimate D2E/DX2 ! ! R5 R(2,3) 1.0885 estimate D2E/DX2 ! ! R6 R(2,4) 1.4126 estimate D2E/DX2 ! ! R7 R(4,5) 1.0847 estimate D2E/DX2 ! ! R8 R(4,6) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,7) 108.864 estimate D2E/DX2 ! ! A2 A(2,1,8) 115.4365 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.864 estimate D2E/DX2 ! ! A4 A(7,1,8) 111.3663 estimate D2E/DX2 ! ! A5 A(7,1,9) 99.7849 estimate D2E/DX2 ! ! A6 A(8,1,9) 111.3663 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1699 estimate D2E/DX2 ! ! A8 A(1,2,4) 124.3847 estimate D2E/DX2 ! ! A9 A(3,2,4) 117.4455 estimate D2E/DX2 ! ! A10 A(2,4,5) 120.7693 estimate D2E/DX2 ! ! A11 A(2,4,6) 120.7356 estimate D2E/DX2 ! ! A12 A(5,4,6) 118.4952 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 53.9251 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -126.0749 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 0.0 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -53.9251 estimate D2E/DX2 ! ! D6 D(9,1,2,4) 126.0749 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,4,6) 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= 40 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 1.443520 3 1 0 0.959538 0.000000 1.957370 4 6 0 -1.165762 0.000000 2.241276 5 1 0 -1.097362 0.000000 3.323826 6 1 0 -2.150537 0.000000 1.784582 7 1 0 0.617600 -0.847723 -0.358361 8 1 0 -0.981465 0.000000 -0.466800 9 1 0 0.617600 0.847723 -0.358361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443520 0.000000 3 H 2.179911 1.088465 0.000000 4 C 2.526326 1.412592 2.144179 0.000000 5 H 3.500289 2.177098 2.469421 1.084709 0.000000 6 H 2.794556 2.177415 3.114872 1.085519 1.865061 7 H 1.108371 2.084908 2.489612 3.264526 4.149486 8 H 1.086819 2.147696 3.105494 2.714340 3.792397 9 H 1.108371 2.084908 2.489612 3.264526 4.149486 6 7 8 9 6 H 0.000000 7 H 3.601864 0.000000 8 H 2.536819 1.813120 0.000000 9 H 3.601864 1.695445 1.813120 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162092 -0.388998 0.000000 2 6 0 0.000000 0.467326 -0.000000 3 1 0 0.155546 1.544619 -0.000000 4 6 0 -1.333779 0.002084 -0.000000 5 1 0 -2.164699 0.699339 -0.000000 6 1 0 -1.550309 -1.061620 -0.000000 7 1 0 1.816961 -0.104391 0.847723 8 1 0 0.955661 -1.456032 0.000000 9 1 0 1.816961 -0.104391 -0.847723 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0607089 9.2188244 8.0352399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 83 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.2361877069 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 117 RedAO= T EigKep= 1.29D-04 NBF= 83 34 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 83 34 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: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=36954354. 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(UB3LYP) = -117.598238881 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.49564 -10.48409 -10.40547 -1.07821 -0.95728 Alpha occ. eigenvalues -- -0.82739 -0.74143 -0.69515 -0.66128 -0.63549 Alpha occ. eigenvalues -- -0.61643 -0.55114 Alpha virt. eigenvalues -- -0.29893 -0.16498 -0.13776 -0.13058 -0.10764 Alpha virt. eigenvalues -- -0.10280 -0.08787 -0.08184 -0.08062 -0.06031 Alpha virt. eigenvalues -- -0.05753 -0.04904 -0.02666 -0.00693 -0.00527 Alpha virt. eigenvalues -- 0.02404 0.03406 0.04861 0.07143 0.10282 Alpha virt. eigenvalues -- 0.10756 0.18723 0.22072 0.22118 0.24193 Alpha virt. eigenvalues -- 0.27295 0.29637 0.29847 0.31509 0.32328 Alpha virt. eigenvalues -- 0.35154 0.35319 0.39340 0.42219 0.42681 Alpha virt. eigenvalues -- 0.44124 0.47137 0.50900 0.51308 0.54360 Alpha virt. eigenvalues -- 0.56022 0.58781 0.65318 0.78059 0.79345 Alpha virt. eigenvalues -- 0.81212 0.86620 0.91122 0.97710 1.01984 Alpha virt. eigenvalues -- 1.03507 1.09707 1.11534 1.17615 1.25075 Alpha virt. eigenvalues -- 1.42140 1.46509 1.51856 1.53089 1.65311 Alpha virt. eigenvalues -- 1.68897 1.79055 1.87585 1.92803 1.93903 Alpha virt. eigenvalues -- 1.94982 2.02751 2.05663 2.08167 2.15695 Alpha virt. eigenvalues -- 2.22537 2.32646 2.36479 2.40146 2.47677 Alpha virt. eigenvalues -- 2.48567 2.53348 2.58061 2.58173 2.63007 Alpha virt. eigenvalues -- 2.79932 2.86330 2.89589 2.90610 2.91296 Alpha virt. eigenvalues -- 3.00395 3.01057 3.09542 3.12546 3.21715 Alpha virt. eigenvalues -- 3.24389 3.29719 3.30037 3.33759 3.38114 Alpha virt. eigenvalues -- 3.44208 3.56734 3.84607 3.91408 4.05278 Alpha virt. eigenvalues -- 4.20559 4.53776 23.49360 23.63032 23.77941 Beta occ. eigenvalues -- -10.49116 -10.47543 -10.40500 -1.05694 -0.94121 Beta occ. eigenvalues -- -0.81649 -0.73413 -0.68917 -0.63794 -0.63029 Beta occ. eigenvalues -- -0.61309 Beta virt. eigenvalues -- -0.43522 -0.24595 -0.16315 -0.13592 -0.12877 Beta virt. eigenvalues -- -0.10385 -0.10033 -0.08428 -0.08016 -0.07445 Beta virt. eigenvalues -- -0.05680 -0.05585 -0.04665 -0.02355 -0.00274 Beta virt. eigenvalues -- -0.00090 0.03035 0.03632 0.05014 0.07507 Beta virt. eigenvalues -- 0.10681 0.11116 0.18873 0.22265 0.22609 Beta virt. eigenvalues -- 0.25088 0.28542 0.30300 0.31893 0.32672 Beta virt. eigenvalues -- 0.34076 0.35489 0.37636 0.39558 0.42431 Beta virt. eigenvalues -- 0.44529 0.44671 0.47760 0.52072 0.52229 Beta virt. eigenvalues -- 0.55147 0.56524 0.59397 0.65574 0.78778 Beta virt. eigenvalues -- 0.80593 0.81563 0.87309 0.91609 0.99095 Beta virt. eigenvalues -- 1.02525 1.04335 1.09982 1.12427 1.18515 Beta virt. eigenvalues -- 1.25750 1.42661 1.46990 1.52623 1.53233 Beta virt. eigenvalues -- 1.65510 1.69511 1.79778 1.87929 1.93169 Beta virt. eigenvalues -- 1.94837 1.95270 2.03615 2.05979 2.08854 Beta virt. eigenvalues -- 2.16050 2.22593 2.33023 2.36824 2.42413 Beta virt. eigenvalues -- 2.49095 2.49700 2.53542 2.58452 2.61929 Beta virt. eigenvalues -- 2.63371 2.82179 2.88452 2.91679 2.92057 Beta virt. eigenvalues -- 2.92783 3.01947 3.03718 3.10946 3.13101 Beta virt. eigenvalues -- 3.22203 3.26679 3.30249 3.32495 3.34339 Beta virt. eigenvalues -- 3.38489 3.48113 3.58069 3.85531 3.91952 Beta virt. eigenvalues -- 4.05518 4.21280 4.54811 23.50063 23.63944 Beta virt. eigenvalues -- 23.78007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035471 0.308710 -0.018610 0.011071 0.010024 0.004662 2 C 0.308710 4.695001 0.390500 0.432017 -0.031327 -0.027890 3 H -0.018610 0.390500 0.462031 -0.030332 -0.002335 0.003123 4 C 0.011071 0.432017 -0.030332 4.863931 0.393781 0.388284 5 H 0.010024 -0.031327 -0.002335 0.393781 0.438795 -0.015708 6 H 0.004662 -0.027890 0.003123 0.388284 -0.015708 0.444636 7 H 0.372113 -0.016212 -0.002179 -0.004768 -0.000166 -0.000032 8 H 0.419776 -0.054662 0.003848 0.006894 0.000131 0.003345 9 H 0.372113 -0.016212 -0.002179 -0.004768 -0.000166 -0.000032 7 8 9 1 C 0.372113 0.419776 0.372113 2 C -0.016212 -0.054662 -0.016212 3 H -0.002179 0.003848 -0.002179 4 C -0.004768 0.006894 -0.004768 5 H -0.000166 0.000131 -0.000166 6 H -0.000032 0.003345 -0.000032 7 H 0.449595 -0.015537 -0.016943 8 H -0.015537 0.471352 -0.015537 9 H -0.016943 -0.015537 0.449595 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001360 -0.028125 0.003407 -0.010829 -0.000063 0.002335 2 C -0.028125 0.261900 -0.002414 0.107894 -0.000225 0.000762 3 H 0.003407 -0.002414 -0.018653 0.002575 0.000159 -0.000212 4 C -0.010829 0.107894 0.002575 0.537748 0.000926 -0.001462 5 H -0.000063 -0.000225 0.000159 0.000926 -0.031722 0.002146 6 H 0.002335 0.000762 -0.000212 -0.001462 0.002146 -0.031452 7 H 0.017554 -0.007879 0.000078 -0.001277 0.000002 -0.000011 8 H 0.001590 -0.000726 -0.000183 0.000057 0.000010 -0.000116 9 H 0.017554 -0.007879 0.000078 -0.001277 0.000002 -0.000011 7 8 9 1 C 0.017554 0.001590 0.017554 2 C -0.007879 -0.000726 -0.007879 3 H 0.000078 -0.000183 0.000078 4 C -0.001277 0.000057 -0.001277 5 H 0.000002 0.000010 0.000002 6 H -0.000011 -0.000116 -0.000011 7 H 0.058234 -0.000379 -0.010297 8 H -0.000379 -0.002415 -0.000379 9 H -0.010297 -0.000379 0.058234 Mulliken charges and spin densities: 1 2 1 C -0.515331 0.004781 2 C 0.320074 0.323309 3 H 0.196134 -0.015165 4 C -0.056109 0.634353 5 H 0.206971 -0.028766 6 H 0.199612 -0.028020 7 H 0.234129 0.056024 8 H 0.180391 -0.002540 9 H 0.234129 0.056024 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.133318 0.114289 2 C 0.516208 0.308144 4 C 0.350474 0.577567 Electronic spatial extent (au): = 183.2082 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7146 Y= 0.4731 Z= 0.0000 Tot= 0.8570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4949 YY= -14.0415 ZZ= -17.3602 XY= -0.4751 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4707 YY= -1.0759 ZZ= -4.3947 XY= -0.4751 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9503 YYY= 0.5347 ZZZ= -0.0000 XYY= -1.5147 XXY= 0.3154 XXZ= 0.0000 XZZ= 2.1614 YZZ= 0.3401 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.4322 YYYY= -39.5807 ZZZZ= -22.2641 XXXY= 4.7321 XXXZ= 0.0000 YYYX= 10.0409 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.5133 XXZZ= -26.3968 YYZZ= -13.0647 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4522 N-N= 7.023618770686D+01 E-N=-4.064750904060D+02 KE= 1.170360268962D+02 Symmetry A' KE= 1.138935564283D+02 Symmetry A" KE= 3.142470467906D+00 Symmetry A' SP=-9.803968621891D-15 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01446 -16.26062 -5.80219 -5.42396 2 C(13) 0.00452 5.07866 1.81219 1.69406 3 H(1) -0.00481 -21.51683 -7.67774 -7.17724 4 C(13) 0.02910 32.71572 11.67378 10.91279 5 H(1) -0.00902 -40.31317 -14.38474 -13.44703 6 H(1) -0.00884 -39.52766 -14.10445 -13.18501 7 H(1) 0.02904 129.78771 46.31148 43.29252 8 H(1) -0.00066 -2.93617 -1.04770 -0.97940 9 H(1) 0.02904 129.78771 46.31148 43.29252 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.033912 -0.048767 0.082678 2 Atom -0.181273 -0.207917 0.389191 3 Atom -0.017378 0.026745 -0.009367 4 Atom -0.350032 -0.359478 0.709510 5 Atom 0.023201 -0.014762 -0.008439 6 Atom -0.035449 0.044172 -0.008723 7 Atom 0.010750 -0.006802 -0.003948 8 Atom -0.000129 0.006800 -0.006670 9 Atom 0.010750 -0.006802 -0.003948 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008011 0.000000 -0.000000 2 Atom 0.006976 -0.000000 0.000000 3 Atom 0.022295 -0.000000 0.000000 4 Atom 0.004726 -0.000000 0.000000 5 Atom -0.045325 0.000000 0.000000 6 Atom 0.028090 0.000000 0.000000 7 Atom 0.004071 0.012518 0.003960 8 Atom -0.004518 0.000000 0.000000 9 Atom 0.004071 -0.012518 -0.003960 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0523 -7.013 -2.503 -2.339 0.4001 0.9165 -0.0000 1 C(13) Bbb -0.0304 -4.081 -1.456 -1.361 0.9165 -0.4001 0.0000 Bcc 0.0827 11.095 3.959 3.701 0.0000 0.0000 1.0000 Baa -0.2096 -28.131 -10.038 -9.383 -0.2389 0.9711 -0.0000 2 C(13) Bbb -0.1796 -24.095 -8.598 -8.037 0.9711 0.2389 0.0000 Bcc 0.3892 52.226 18.635 17.421 0.0000 0.0000 1.0000 Baa -0.0267 -14.236 -5.080 -4.749 0.9229 -0.3851 0.0000 3 H(1) Bbb -0.0094 -4.998 -1.783 -1.667 0.0000 0.0000 1.0000 Bcc 0.0360 19.234 6.863 6.416 0.3851 0.9229 -0.0000 Baa -0.3614 -48.501 -17.306 -16.178 -0.3828 0.9238 -0.0000 4 C(13) Bbb -0.3481 -46.708 -16.667 -15.580 0.9238 0.3828 0.0000 Bcc 0.7095 95.209 33.973 31.758 0.0000 0.0000 1.0000 Baa -0.0449 -23.967 -8.552 -7.995 0.5540 0.8325 -0.0000 5 H(1) Bbb -0.0084 -4.503 -1.607 -1.502 0.0000 0.0000 1.0000 Bcc 0.0534 28.470 10.159 9.496 0.8325 -0.5540 -0.0000 Baa -0.0444 -23.669 -8.446 -7.895 0.9532 -0.3024 0.0000 6 H(1) Bbb -0.0087 -4.654 -1.661 -1.553 0.0000 0.0000 1.0000 Bcc 0.0531 28.324 10.107 9.448 0.3024 0.9532 -0.0000 Baa -0.0116 -6.210 -2.216 -2.071 -0.4088 -0.3470 0.8441 7 H(1) Bbb -0.0074 -3.974 -1.418 -1.326 -0.3474 0.9144 0.2077 Bcc 0.0191 10.184 3.634 3.397 0.8439 0.2083 0.4944 Baa -0.0067 -3.559 -1.270 -1.187 -0.0000 -0.0000 1.0000 8 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 0.8968 0.4425 0.0000 Bcc 0.0090 4.817 1.719 1.607 -0.4425 0.8968 0.0000 Baa -0.0116 -6.210 -2.216 -2.071 0.4088 0.3470 0.8441 9 H(1) Bbb -0.0074 -3.974 -1.418 -1.326 -0.3474 0.9144 -0.2077 Bcc 0.0191 10.184 3.634 3.397 0.8439 0.2083 -0.4944 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000971903 -0.000000000 0.000283795 2 6 0.000040593 0.000000000 -0.000193751 3 1 -0.000009882 0.000000000 -0.000009815 4 6 0.000103175 -0.000000000 -0.000145169 5 1 0.000012872 -0.000000000 0.000025101 6 1 -0.000026157 0.000000000 -0.000008628 7 1 -0.000684352 -0.000373861 0.000163803 8 1 0.000276200 -0.000000000 -0.000279139 9 1 -0.000684352 0.000373861 0.000163803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971903 RMS 0.000305619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715557 RMS 0.000229993 Search for a local minimum. Step number 1 out of a maximum of 40 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 --- 0.01513 0.01675 0.01922 0.01922 0.06920 Eigenvalues --- 0.08201 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.32773 0.32773 Eigenvalues --- 0.34991 0.35183 0.35336 0.35431 0.39107 Eigenvalues --- 0.43596 RFO step: Lambda=-1.39986245D-05 EMin= 1.51307012D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00203906 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 7.61D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72786 -0.00033 0.00000 -0.00085 -0.00085 2.72701 R2 2.09452 -0.00015 0.00000 -0.00045 -0.00045 2.09407 R3 2.05379 -0.00013 0.00000 -0.00037 -0.00037 2.05342 R4 2.09452 -0.00015 0.00000 -0.00045 -0.00045 2.09407 R5 2.05690 -0.00001 0.00000 -0.00004 -0.00004 2.05686 R6 2.66941 -0.00015 0.00000 -0.00034 -0.00034 2.66908 R7 2.04980 0.00003 0.00000 0.00007 0.00007 2.04987 R8 2.05133 0.00003 0.00000 0.00008 0.00008 2.05141 A1 1.90003 -0.00018 0.00000 -0.00059 -0.00059 1.89944 A2 2.01475 0.00037 0.00000 0.00108 0.00108 2.01582 A3 1.90003 -0.00018 0.00000 -0.00059 -0.00059 1.89944 A4 1.94371 -0.00034 0.00000 -0.00323 -0.00323 1.94048 A5 1.74157 0.00072 0.00000 0.00743 0.00743 1.74900 A6 1.94371 -0.00034 0.00000 -0.00323 -0.00323 1.94048 A7 2.06245 0.00003 0.00000 0.00015 0.00015 2.06260 A8 2.17092 -0.00008 0.00000 -0.00035 -0.00035 2.17057 A9 2.04981 0.00004 0.00000 0.00020 0.00020 2.05001 A10 2.10782 -0.00002 0.00000 -0.00011 -0.00011 2.10771 A11 2.10723 0.00001 0.00000 0.00007 0.00007 2.10731 A12 2.06813 0.00001 0.00000 0.00003 0.00003 2.06817 D1 0.94117 0.00033 0.00000 0.00402 0.00402 0.94519 D2 -2.20042 0.00033 0.00000 0.00402 0.00402 -2.19641 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 -0.94117 -0.00033 0.00000 -0.00402 -0.00402 -0.94519 D6 2.20042 -0.00033 0.00000 -0.00402 -0.00402 2.19641 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-6.999760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000865 0.000000 0.000419 2 6 0 0.000719 -0.000000 1.443489 3 1 0 0.960110 -0.000000 1.957570 4 6 0 -1.165256 0.000000 2.240619 5 1 0 -1.097223 0.000000 3.323231 6 1 0 -2.149896 0.000000 1.783537 7 1 0 0.615084 -0.850185 -0.357180 8 1 0 -0.979874 0.000000 -0.467454 9 1 0 0.615084 0.850185 -0.357180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443070 0.000000 3 H 2.179585 1.088444 0.000000 4 C 2.525537 1.412414 2.144131 0.000000 5 H 3.499554 2.176903 2.469342 1.084747 0.000000 6 H 2.793794 2.177333 3.114872 1.085560 1.865148 7 H 1.108132 2.083907 2.489965 3.262053 4.147317 8 H 1.086625 2.147851 3.105524 2.714411 3.792501 9 H 1.108132 2.083907 2.489965 3.262053 4.147317 6 7 8 9 6 H 0.000000 7 H 3.598694 0.000000 8 H 2.536910 1.810763 0.000000 9 H 3.598694 1.700370 1.810763 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162088 -0.388003 0.000000 2 6 0 -0.000000 0.467569 -0.000000 3 1 0 0.154933 1.544930 -0.000000 4 6 0 -1.333254 0.001364 0.000000 5 1 0 -2.164662 0.698096 -0.000000 6 1 0 -1.549055 -1.062530 0.000000 7 1 0 1.814247 -0.105461 0.850185 8 1 0 0.957289 -1.455154 0.000000 9 1 0 1.814247 -0.105461 -0.850185 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0309472 9.2248213 8.0410438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 83 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.2498625632 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 117 RedAO= T EigKep= 1.29D-04 NBF= 83 34 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 83 34 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261927/Gau-909255.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000214 Ang= -0.02 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=36954354. 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(UB3LYP) = -117.598248113 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000691804 -0.000000000 -0.000140405 2 6 -0.000050764 0.000000000 0.000072116 3 1 0.000009757 -0.000000000 -0.000002863 4 6 -0.000044958 0.000000000 0.000083613 5 1 -0.000011559 0.000000000 0.000012191 6 1 0.000002864 -0.000000000 -0.000002169 7 1 -0.000273997 -0.000099287 0.000036578 8 1 -0.000049150 0.000000000 -0.000095639 9 1 -0.000273997 0.000099287 0.000036578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691804 RMS 0.000160969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230836 RMS 0.000085433 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.23D-06 DEPred=-7.00D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.0454D-01 3.5996D-02 Trust test= 1.32D+00 RLast= 1.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01513 0.01675 0.01922 0.01922 0.05100 Eigenvalues --- 0.06932 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16332 0.22286 0.32578 0.32773 Eigenvalues --- 0.34992 0.35331 0.35428 0.35446 0.40831 Eigenvalues --- 0.44442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.27666040D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62247 -0.62247 Iteration 1 RMS(Cart)= 0.00109058 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 5.19D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72701 0.00016 -0.00053 0.00107 0.00054 2.72755 R2 2.09407 -0.00009 -0.00028 -0.00015 -0.00043 2.09364 R3 2.05342 0.00009 -0.00023 0.00056 0.00033 2.05375 R4 2.09407 -0.00009 -0.00028 -0.00015 -0.00043 2.09364 R5 2.05686 0.00001 -0.00002 0.00005 0.00003 2.05689 R6 2.66908 0.00010 -0.00021 0.00051 0.00030 2.66937 R7 2.04987 0.00001 0.00005 0.00001 0.00005 2.04993 R8 2.05141 -0.00000 0.00005 -0.00005 -0.00000 2.05141 A1 1.89944 0.00001 -0.00037 0.00071 0.00034 1.89978 A2 2.01582 0.00001 0.00067 -0.00126 -0.00059 2.01524 A3 1.89944 0.00001 -0.00037 0.00071 0.00034 1.89978 A4 1.94048 -0.00011 -0.00201 0.00006 -0.00195 1.93853 A5 1.74900 0.00023 0.00462 -0.00007 0.00455 1.75355 A6 1.94048 -0.00011 -0.00201 0.00006 -0.00195 1.93853 A7 2.06260 -0.00004 0.00009 -0.00037 -0.00028 2.06233 A8 2.17057 0.00007 -0.00022 0.00063 0.00042 2.17099 A9 2.05001 -0.00003 0.00012 -0.00026 -0.00014 2.04987 A10 2.10771 0.00002 -0.00007 0.00023 0.00017 2.10788 A11 2.10731 -0.00001 0.00005 -0.00016 -0.00011 2.10720 A12 2.06817 -0.00001 0.00002 -0.00008 -0.00005 2.06811 D1 0.94519 0.00014 0.00250 0.00029 0.00279 0.94798 D2 -2.19641 0.00014 0.00250 0.00029 0.00279 -2.19361 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 -0.94519 -0.00014 -0.00250 -0.00029 -0.00279 -0.94798 D6 2.19641 -0.00014 -0.00250 -0.00029 -0.00279 2.19361 D7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.638566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001983 0.000000 0.000270 2 6 0 0.001024 -0.000000 1.443626 3 1 0 0.960281 -0.000000 1.957988 4 6 0 -1.165198 0.000000 2.240674 5 1 0 -1.097502 0.000000 3.323335 6 1 0 -2.149720 0.000000 1.783337 7 1 0 0.613832 -0.851623 -0.357263 8 1 0 -0.978922 0.000000 -0.467653 9 1 0 0.613832 0.851623 -0.357263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443356 0.000000 3 H 2.179678 1.088459 0.000000 4 C 2.526207 1.412572 2.144195 0.000000 5 H 3.500233 2.177170 2.469544 1.084775 0.000000 6 H 2.794486 2.177408 3.114901 1.085560 1.865142 7 H 1.107904 2.084225 2.491119 3.261823 4.147376 8 H 1.086797 2.147855 3.105519 2.714726 3.792843 9 H 1.107904 2.084225 2.491119 3.261823 4.147376 6 7 8 9 6 H 0.000000 7 H 3.597868 0.000000 8 H 2.537267 1.809507 0.000000 9 H 3.597868 1.703247 1.809507 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162608 -0.387705 0.000000 2 6 0 0.000000 0.467642 -0.000000 3 1 0 0.154868 1.545027 -0.000000 4 6 0 -1.333439 0.001487 0.000000 5 1 0 -2.164932 0.698164 -0.000000 6 1 0 -1.549203 -1.062414 0.000000 7 1 0 1.813372 -0.107177 0.851623 8 1 0 0.957512 -1.454974 0.000000 9 1 0 1.813372 -0.107177 -0.851623 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0243578 9.2209805 8.0391862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 83 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.2427659333 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 117 RedAO= T EigKep= 1.29D-04 NBF= 83 34 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 83 34 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261927/Gau-909255.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000045 Ang= 0.01 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=36954354. 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(UB3LYP) = -117.598249847 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115913 -0.000000000 -0.000137932 2 6 -0.000032044 0.000000000 0.000081581 3 1 0.000006160 -0.000000000 0.000008835 4 6 -0.000002494 0.000000000 0.000004364 5 1 0.000008971 -0.000000000 -0.000005365 6 1 -0.000001737 0.000000000 -0.000004862 7 1 -0.000022623 0.000019543 0.000018200 8 1 -0.000049522 0.000000000 0.000016979 9 1 -0.000022623 -0.000019543 0.000018200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137932 RMS 0.000041101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084498 RMS 0.000022504 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-06 DEPred=-1.64D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 5.0454D-01 2.3462D-02 Trust test= 1.06D+00 RLast= 7.82D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01513 0.01675 0.01922 0.01922 0.04770 Eigenvalues --- 0.06947 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16110 0.16729 0.22287 0.32392 0.32773 Eigenvalues --- 0.34994 0.35330 0.35424 0.35450 0.40936 Eigenvalues --- 0.44397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.49641058D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16780 -0.23230 0.06450 Iteration 1 RMS(Cart)= 0.00013088 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.82D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72755 0.00008 0.00015 0.00009 0.00024 2.72779 R2 2.09364 -0.00003 -0.00004 -0.00009 -0.00013 2.09351 R3 2.05375 0.00004 0.00008 0.00004 0.00012 2.05387 R4 2.09364 -0.00003 -0.00004 -0.00009 -0.00013 2.09351 R5 2.05689 0.00001 0.00001 0.00002 0.00003 2.05692 R6 2.66937 -0.00001 0.00007 -0.00009 -0.00002 2.66935 R7 2.04993 -0.00000 0.00000 -0.00002 -0.00001 2.04991 R8 2.05141 0.00000 -0.00001 0.00002 0.00001 2.05142 A1 1.89978 0.00000 0.00009 -0.00007 0.00002 1.89980 A2 2.01524 -0.00005 -0.00017 -0.00023 -0.00039 2.01484 A3 1.89978 0.00000 0.00009 -0.00007 0.00002 1.89980 A4 1.93853 0.00002 -0.00012 0.00016 0.00004 1.93858 A5 1.75355 0.00001 0.00028 0.00008 0.00037 1.75391 A6 1.93853 0.00002 -0.00012 0.00016 0.00004 1.93858 A7 2.06233 0.00001 -0.00006 0.00009 0.00004 2.06236 A8 2.17099 -0.00000 0.00009 -0.00010 -0.00000 2.17099 A9 2.04987 -0.00001 -0.00004 0.00000 -0.00003 2.04984 A10 2.10788 -0.00001 0.00003 -0.00011 -0.00007 2.10781 A11 2.10720 0.00000 -0.00002 0.00003 0.00001 2.10720 A12 2.06811 0.00001 -0.00001 0.00008 0.00006 2.06817 D1 0.94798 0.00001 0.00021 0.00001 0.00022 0.94820 D2 -2.19361 0.00001 0.00021 0.00001 0.00022 -2.19339 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 -0.94798 -0.00001 -0.00021 -0.00001 -0.00022 -0.94820 D6 2.19361 -0.00001 -0.00021 -0.00001 -0.00022 2.19339 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.220311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4126 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.8492 -DE/DX = 0.0 ! ! A2 A(2,1,8) 115.4646 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 108.8492 -DE/DX = 0.0 ! ! A4 A(7,1,8) 111.0698 -DE/DX = 0.0 ! ! A5 A(7,1,9) 100.4709 -DE/DX = 0.0 ! ! A6 A(8,1,9) 111.0698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1626 -DE/DX = 0.0 ! ! A8 A(1,2,4) 124.3885 -DE/DX = 0.0 ! ! A9 A(3,2,4) 117.4489 -DE/DX = 0.0 ! ! A10 A(2,4,5) 120.7726 -DE/DX = 0.0 ! ! A11 A(2,4,6) 120.7334 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.494 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 54.3152 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -125.6848 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -54.3152 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) 125.6848 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001983 0.000000 0.000270 2 6 0 0.001024 -0.000000 1.443626 3 1 0 0.960281 -0.000000 1.957988 4 6 0 -1.165198 0.000000 2.240674 5 1 0 -1.097502 0.000000 3.323335 6 1 0 -2.149720 0.000000 1.783337 7 1 0 0.613832 -0.851623 -0.357263 8 1 0 -0.978922 0.000000 -0.467653 9 1 0 0.613832 0.851623 -0.357263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443356 0.000000 3 H 2.179678 1.088459 0.000000 4 C 2.526207 1.412572 2.144195 0.000000 5 H 3.500233 2.177170 2.469544 1.084775 0.000000 6 H 2.794486 2.177408 3.114901 1.085560 1.865142 7 H 1.107904 2.084225 2.491119 3.261823 4.147376 8 H 1.086797 2.147855 3.105519 2.714726 3.792843 9 H 1.107904 2.084225 2.491119 3.261823 4.147376 6 7 8 9 6 H 0.000000 7 H 3.597868 0.000000 8 H 2.537267 1.809507 0.000000 9 H 3.597868 1.703247 1.809507 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162608 -0.387705 -0.000000 2 6 0 -0.000000 0.467642 -0.000000 3 1 0 0.154868 1.545027 -0.000000 4 6 0 -1.333439 0.001487 0.000000 5 1 0 -2.164932 0.698164 0.000000 6 1 0 -1.549203 -1.062414 0.000000 7 1 0 1.813372 -0.107177 0.851623 8 1 0 0.957512 -1.454974 0.000000 9 1 0 1.813372 -0.107177 -0.851623 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0243578 9.2209805 8.0391862 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.49587 -10.48434 -10.40510 -1.07840 -0.95724 Alpha occ. eigenvalues -- -0.82751 -0.74128 -0.69531 -0.66211 -0.63507 Alpha occ. eigenvalues -- -0.61588 -0.55158 Alpha virt. eigenvalues -- -0.29918 -0.16497 -0.13780 -0.13053 -0.10772 Alpha virt. eigenvalues -- -0.10273 -0.08808 -0.08176 -0.08013 -0.06036 Alpha virt. eigenvalues -- -0.05754 -0.04901 -0.02700 -0.00654 -0.00531 Alpha virt. eigenvalues -- 0.02405 0.03410 0.04861 0.07189 0.10287 Alpha virt. eigenvalues -- 0.10750 0.18720 0.22066 0.22108 0.24184 Alpha virt. eigenvalues -- 0.27277 0.29620 0.29796 0.31498 0.32413 Alpha virt. eigenvalues -- 0.35131 0.35296 0.39330 0.42187 0.42677 Alpha virt. eigenvalues -- 0.44109 0.47137 0.50886 0.51304 0.54400 Alpha virt. eigenvalues -- 0.56014 0.58779 0.65350 0.78040 0.79358 Alpha virt. eigenvalues -- 0.81212 0.86690 0.91119 0.97824 1.01982 Alpha virt. eigenvalues -- 1.03524 1.09707 1.11557 1.17664 1.24855 Alpha virt. eigenvalues -- 1.41926 1.46489 1.51863 1.53232 1.65120 Alpha virt. eigenvalues -- 1.68872 1.79110 1.87568 1.92712 1.94054 Alpha virt. eigenvalues -- 1.94888 2.03218 2.05548 2.08324 2.15679 Alpha virt. eigenvalues -- 2.22515 2.32472 2.36193 2.39937 2.47765 Alpha virt. eigenvalues -- 2.48753 2.53367 2.58080 2.58217 2.62894 Alpha virt. eigenvalues -- 2.79883 2.86400 2.89592 2.90639 2.91269 Alpha virt. eigenvalues -- 3.00389 3.00914 3.09694 3.12489 3.21724 Alpha virt. eigenvalues -- 3.24358 3.29721 3.30040 3.33754 3.38127 Alpha virt. eigenvalues -- 3.44175 3.56770 3.84571 3.91911 4.05006 Alpha virt. eigenvalues -- 4.20582 4.53728 23.49317 23.63017 23.78067 Beta occ. eigenvalues -- -10.49136 -10.47569 -10.40465 -1.05705 -0.94121 Beta occ. eigenvalues -- -0.81662 -0.73396 -0.68932 -0.63894 -0.62999 Beta occ. eigenvalues -- -0.61247 Beta virt. eigenvalues -- -0.43548 -0.24610 -0.16313 -0.13596 -0.12871 Beta virt. eigenvalues -- -0.10393 -0.10026 -0.08447 -0.08014 -0.07396 Beta virt. eigenvalues -- -0.05688 -0.05581 -0.04659 -0.02390 -0.00280 Beta virt. eigenvalues -- -0.00053 0.03036 0.03640 0.05011 0.07548 Beta virt. eigenvalues -- 0.10689 0.11111 0.18869 0.22259 0.22596 Beta virt. eigenvalues -- 0.25076 0.28531 0.30250 0.31885 0.32691 Beta virt. eigenvalues -- 0.34122 0.35462 0.37619 0.39547 0.42401 Beta virt. eigenvalues -- 0.44515 0.44668 0.47753 0.52058 0.52229 Beta virt. eigenvalues -- 0.55192 0.56512 0.59390 0.65606 0.78761 Beta virt. eigenvalues -- 0.80614 0.81561 0.87375 0.91609 0.99208 Beta virt. eigenvalues -- 1.02524 1.04350 1.09984 1.12450 1.18565 Beta virt. eigenvalues -- 1.25532 1.42435 1.46970 1.52624 1.53374 Beta virt. eigenvalues -- 1.65352 1.69447 1.79831 1.87911 1.93081 Beta virt. eigenvalues -- 1.94983 1.95173 2.04092 2.05855 2.09013 Beta virt. eigenvalues -- 2.16038 2.22570 2.32857 2.36510 2.42148 Beta virt. eigenvalues -- 2.49270 2.49840 2.53566 2.58502 2.61943 Beta virt. eigenvalues -- 2.63264 2.82136 2.88530 2.91783 2.91945 Beta virt. eigenvalues -- 2.92795 3.01808 3.03706 3.11092 3.13050 Beta virt. eigenvalues -- 3.22214 3.26654 3.30248 3.32499 3.34335 Beta virt. eigenvalues -- 3.38508 3.48080 3.58110 3.85495 3.92450 Beta virt. eigenvalues -- 4.05246 4.21304 4.54764 23.50023 23.63928 Beta virt. eigenvalues -- 23.78133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035456 0.308871 -0.018344 0.010156 0.010052 0.004782 2 C 0.308871 4.695312 0.390240 0.431809 -0.031365 -0.027852 3 H -0.018344 0.390240 0.461873 -0.030371 -0.002324 0.003120 4 C 0.010156 0.431809 -0.030371 4.864330 0.393726 0.388135 5 H 0.010052 -0.031365 -0.002324 0.393726 0.438748 -0.015702 6 H 0.004782 -0.027852 0.003120 0.388135 -0.015702 0.444474 7 H 0.372173 -0.015758 -0.002212 -0.004954 -0.000168 -0.000033 8 H 0.420259 -0.055166 0.003865 0.006944 0.000134 0.003337 9 H 0.372173 -0.015758 -0.002212 -0.004954 -0.000168 -0.000033 7 8 9 1 C 0.372173 0.420259 0.372173 2 C -0.015758 -0.055166 -0.015758 3 H -0.002212 0.003865 -0.002212 4 C -0.004954 0.006944 -0.004954 5 H -0.000168 0.000134 -0.000168 6 H -0.000033 0.003337 -0.000033 7 H 0.449688 -0.015859 -0.016418 8 H -0.015859 0.471902 -0.015859 9 H -0.016418 -0.015859 0.449688 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001115 -0.028028 0.003423 -0.010879 -0.000044 0.002317 2 C -0.028028 0.263373 -0.002420 0.108154 -0.000207 0.000758 3 H 0.003423 -0.002420 -0.018747 0.002580 0.000159 -0.000212 4 C -0.010879 0.108154 0.002580 0.537338 0.000885 -0.001442 5 H -0.000044 -0.000207 0.000159 0.000885 -0.031701 0.002146 6 H 0.002317 0.000758 -0.000212 -0.001442 0.002146 -0.031434 7 H 0.017386 -0.007903 0.000078 -0.001276 0.000001 -0.000010 8 H 0.001608 -0.000716 -0.000184 0.000046 0.000010 -0.000115 9 H 0.017386 -0.007903 0.000078 -0.001276 0.000001 -0.000010 7 8 9 1 C 0.017386 0.001608 0.017386 2 C -0.007903 -0.000716 -0.007903 3 H 0.000078 -0.000184 0.000078 4 C -0.001276 0.000046 -0.001276 5 H 0.000001 0.000010 0.000001 6 H -0.000010 -0.000115 -0.000010 7 H 0.057664 -0.000376 -0.010089 8 H -0.000376 -0.002374 -0.000376 9 H -0.010089 -0.000376 0.057664 Mulliken charges and spin densities: 1 2 1 C -0.515577 0.004284 2 C 0.319666 0.325108 3 H 0.196365 -0.015244 4 C -0.054820 0.634131 5 H 0.207069 -0.028749 6 H 0.199772 -0.028003 7 H 0.233541 0.055475 8 H 0.180443 -0.002478 9 H 0.233541 0.055475 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.131948 0.112757 2 C 0.516031 0.309864 4 C 0.352021 0.577379 Electronic spatial extent (au): = 183.1687 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7328 Y= 0.4715 Z= -0.0000 Tot= 0.8714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5369 YY= -14.0446 ZZ= -17.3340 XY= -0.4866 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4349 YY= -1.0728 ZZ= -4.3621 XY= -0.4866 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0894 YYY= 0.5490 ZZZ= -0.0000 XYY= -1.5160 XXY= 0.2787 XXZ= -0.0000 XZZ= 2.1850 YZZ= 0.3314 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.6561 YYYY= -39.5740 ZZZZ= -22.2497 XXXY= 4.6573 XXXZ= 0.0000 YYYX= 10.0370 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -30.4934 XXZZ= -26.3500 YYZZ= -13.0631 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4302 N-N= 7.024276593327D+01 E-N=-4.064890699751D+02 KE= 1.170382581989D+02 Symmetry A' KE= 1.138959058648D+02 Symmetry A" KE= 3.142352334090D+00 Symmetry A' SP=-5.579604903365D-15 Symmetry A" SP= 1.000000000000D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01449 -16.28576 -5.81116 -5.43235 2 C(13) 0.00466 5.23689 1.86865 1.74684 3 H(1) -0.00484 -21.63940 -7.72148 -7.21813 4 C(13) 0.02906 32.66861 11.65697 10.89708 5 H(1) -0.00902 -40.29708 -14.37900 -13.44166 6 H(1) -0.00884 -39.52116 -14.10213 -13.18284 7 H(1) 0.02879 128.70199 45.92407 42.93036 8 H(1) -0.00064 -2.87228 -1.02490 -0.95809 9 H(1) 0.02879 128.70199 45.92407 42.93036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.033450 -0.048298 0.081747 2 Atom -0.182353 -0.208877 0.391231 3 Atom -0.017534 0.026902 -0.009368 4 Atom -0.349915 -0.359404 0.709319 5 Atom 0.023305 -0.014847 -0.008457 6 Atom -0.035469 0.044208 -0.008739 7 Atom 0.010620 -0.006855 -0.003764 8 Atom -0.000106 0.006752 -0.006646 9 Atom 0.010620 -0.006855 -0.003764 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008088 -0.000000 -0.000000 2 Atom 0.007010 -0.000000 0.000000 3 Atom 0.022329 -0.000000 0.000000 4 Atom 0.004753 -0.000000 -0.000000 5 Atom -0.045285 -0.000000 0.000000 6 Atom 0.028059 -0.000000 -0.000000 7 Atom 0.003882 0.012528 0.003933 8 Atom -0.004604 -0.000000 0.000000 9 Atom 0.003882 -0.012528 -0.003933 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0519 -6.958 -2.483 -2.321 0.4024 0.9155 0.0000 1 C(13) Bbb -0.0299 -4.012 -1.431 -1.338 0.9155 -0.4024 0.0000 Bcc 0.0817 10.970 3.914 3.659 -0.0000 0.0000 1.0000 Baa -0.2106 -28.263 -10.085 -9.427 -0.2407 0.9706 -0.0000 2 C(13) Bbb -0.1806 -24.237 -8.648 -8.085 0.9706 0.2407 0.0000 Bcc 0.3912 52.499 18.733 17.512 -0.0000 0.0000 1.0000 Baa -0.0268 -14.307 -5.105 -4.772 0.9234 -0.3838 0.0000 3 H(1) Bbb -0.0094 -4.998 -1.784 -1.667 -0.0000 -0.0000 1.0000 Bcc 0.0362 19.306 6.889 6.440 0.3838 0.9234 0.0000 Baa -0.3614 -48.493 -17.304 -16.176 -0.3831 0.9237 0.0000 4 C(13) Bbb -0.3479 -46.691 -16.660 -15.574 0.9237 0.3831 -0.0000 Bcc 0.7093 95.184 33.964 31.750 0.0000 0.0000 1.0000 Baa -0.0449 -23.962 -8.550 -7.993 0.5531 0.8331 -0.0000 5 H(1) Bbb -0.0085 -4.512 -1.610 -1.505 0.0000 0.0000 1.0000 Bcc 0.0534 28.474 10.160 9.498 0.8331 -0.5531 0.0000 Baa -0.0444 -23.668 -8.445 -7.895 0.9533 -0.3020 -0.0000 6 H(1) Bbb -0.0087 -4.663 -1.664 -1.555 0.0000 0.0000 1.0000 Bcc 0.0531 28.330 10.109 9.450 0.3020 0.9533 -0.0000 Baa -0.0116 -6.180 -2.205 -2.061 -0.4097 -0.3607 0.8379 7 H(1) Bbb -0.0074 -3.944 -1.407 -1.316 -0.3498 0.9104 0.2208 Bcc 0.0190 10.125 3.613 3.377 0.8425 0.2026 0.4992 Baa -0.0066 -3.546 -1.265 -1.183 0.0000 -0.0000 1.0000 8 H(1) Bbb -0.0024 -1.290 -0.460 -0.430 0.8937 0.4487 -0.0000 Bcc 0.0091 4.836 1.726 1.613 -0.4487 0.8937 0.0000 Baa -0.0116 -6.180 -2.205 -2.061 0.4097 0.3607 0.8379 9 H(1) Bbb -0.0074 -3.944 -1.407 -1.316 -0.3498 0.9104 -0.2208 Bcc 0.0190 10.125 3.613 3.377 0.8425 0.2026 -0.4992 --------------------------------------------------------------------------------- B after Tr= -0.001944 -0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000122 -0.000000 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,4,B5,5,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.44335589 B2=1.08845873 B3=1.41257232 B4=1.08477535 B5=1.08556013 B6=1.1079042 B7=1.08679698 B8=1.1079042 A1=118.16255976 A2=124.3885082 A3=120.77258534 A4=118.49401136 A5=108.84916243 A6=115.46458889 A7=108.84916243 D1=180. D2=180. D3=180. D4=54.31516331 D5=180. D6=-54.31516331 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\C3H6(1+,2)\ESSELMAN\13- May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H6(+1) C1\\1,2\C,0.0019 830268,0.0000000005,0.0002700102\C,0.0010244871,-0.0000000008,1.443625 5857\H,0.960281446,-0.0000000041,1.9579878069\C,-1.1651976278,0.000000 0021,2.2406742335\H,-1.0975021371,0.000000001,3.3233352535\H,-2.149719 6674,0.0000000055,1.7833372038\H,0.613832335,-0.8516233121,-0.35726304 03\H,-0.9789223849,0.0000000039,-0.467653337\H,0.6138323401,0.85162331 ,-0.3572630389\\Version=ES64L-G16RevC.01\State=2-A"\HF=-117.5982498\S2 =0.752125\S2-1=0.\S2A=0.750004\RMSD=5.399e-09\RMSF=4.110e-05\Dipole=-0 .0216495,0.,0.3421469\Quadrupole=0.5591359,-3.2431504,2.6840145,0.,-2. 2032588,0.\PG=CS [SG(C3H4),X(H2)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 51.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 05:28:33 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-1704971/261927/Gau-909255.chk" ----------- C3H6(+1) C1 ----------- Charge = 1 Multiplicity = 2 Redundant internal coordinates found in file. (old form). C,0,0.0019830268,0.0000000005,0.0002700102 C,0,0.0010244871,-0.0000000008,1.4436255857 H,0,0.960281446,-0.0000000041,1.9579878069 C,0,-1.1651976278,0.0000000021,2.2406742335 H,0,-1.0975021371,0.000000001,3.3233352535 H,0,-2.1497196674,0.0000000055,1.7833372038 H,0,0.613832335,-0.8516233121,-0.3572630403 H,0,-0.9789223849,0.0000000039,-0.467653337 H,0,0.6138323401,0.85162331,-0.3572630389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0868 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4126 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0848 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.8492 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 115.4646 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.8492 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 111.0698 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 100.4709 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 111.0698 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1626 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 124.3885 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 117.4489 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 120.7726 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 120.7334 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 118.494 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 54.3152 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) -125.6848 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -54.3152 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,4) 125.6848 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,6) 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 0.001983 0.000000 0.000270 2 6 0 0.001024 -0.000000 1.443626 3 1 0 0.960281 -0.000000 1.957988 4 6 0 -1.165198 0.000000 2.240674 5 1 0 -1.097502 0.000000 3.323335 6 1 0 -2.149720 0.000000 1.783337 7 1 0 0.613832 -0.851623 -0.357263 8 1 0 -0.978922 0.000000 -0.467653 9 1 0 0.613832 0.851623 -0.357263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443356 0.000000 3 H 2.179678 1.088459 0.000000 4 C 2.526207 1.412572 2.144195 0.000000 5 H 3.500233 2.177170 2.469544 1.084775 0.000000 6 H 2.794486 2.177408 3.114901 1.085560 1.865142 7 H 1.107904 2.084225 2.491119 3.261823 4.147376 8 H 1.086797 2.147855 3.105519 2.714726 3.792843 9 H 1.107904 2.084225 2.491119 3.261823 4.147376 6 7 8 9 6 H 0.000000 7 H 3.597868 0.000000 8 H 2.537267 1.809507 0.000000 9 H 3.597868 1.703247 1.809507 0.000000 Stoichiometry C3H6(1+,2) Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162608 -0.387705 -0.000000 2 6 0 -0.000000 0.467642 -0.000000 3 1 0 0.154868 1.545027 -0.000000 4 6 0 -1.333439 0.001487 0.000000 5 1 0 -2.164932 0.698164 0.000000 6 1 0 -1.549203 -1.062414 0.000000 7 1 0 1.813372 -0.107177 0.851623 8 1 0 0.957512 -1.454974 0.000000 9 1 0 1.813372 -0.107177 -0.851623 --------------------------------------------------------------------- Rotational constants (GHZ): 46.0243578 9.2209805 8.0391862 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 83 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 70.2427659333 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 117 RedAO= T EigKep= 1.29D-04 NBF= 83 34 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 83 34 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261927/Gau-909255.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: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=36954354. 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(UB3LYP) = -117.598249847 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 117 NOA= 12 NOB= 11 NVA= 105 NVB= 106 **** Warning!!: The largest alpha MO coefficient is 0.42586812D+02 **** Warning!!: The largest beta MO coefficient is 0.40314166D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=36958530. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 8.99D-15 3.70D-09 XBig12= 9.80D+01 6.24D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.99D-15 3.70D-09 XBig12= 5.44D+00 6.63D-01. 27 vectors produced by pass 2 Test12= 8.99D-15 3.70D-09 XBig12= 8.65D-02 9.74D-02. 27 vectors produced by pass 3 Test12= 8.99D-15 3.70D-09 XBig12= 4.14D-04 2.65D-03. 27 vectors produced by pass 4 Test12= 8.99D-15 3.70D-09 XBig12= 3.70D-06 2.89D-04. 27 vectors produced by pass 5 Test12= 8.99D-15 3.70D-09 XBig12= 2.15D-08 2.51D-05. 13 vectors produced by pass 6 Test12= 8.99D-15 3.70D-09 XBig12= 6.43D-11 1.53D-06. 3 vectors produced by pass 7 Test12= 8.99D-15 3.70D-09 XBig12= 2.12D-13 7.96D-08. 1 vectors produced by pass 8 Test12= 8.99D-15 3.70D-09 XBig12= 7.05D-16 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 179 with 27 vectors. Isotropic polarizability for W= 0.000000 33.89 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: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -10.49587 -10.48434 -10.40510 -1.07840 -0.95724 Alpha occ. eigenvalues -- -0.82751 -0.74128 -0.69531 -0.66211 -0.63507 Alpha occ. eigenvalues -- -0.61588 -0.55158 Alpha virt. eigenvalues -- -0.29918 -0.16497 -0.13780 -0.13053 -0.10772 Alpha virt. eigenvalues -- -0.10273 -0.08808 -0.08176 -0.08013 -0.06036 Alpha virt. eigenvalues -- -0.05754 -0.04901 -0.02700 -0.00654 -0.00531 Alpha virt. eigenvalues -- 0.02405 0.03410 0.04861 0.07189 0.10287 Alpha virt. eigenvalues -- 0.10750 0.18720 0.22066 0.22108 0.24184 Alpha virt. eigenvalues -- 0.27277 0.29620 0.29796 0.31498 0.32413 Alpha virt. eigenvalues -- 0.35131 0.35296 0.39330 0.42187 0.42677 Alpha virt. eigenvalues -- 0.44109 0.47137 0.50886 0.51304 0.54400 Alpha virt. eigenvalues -- 0.56014 0.58779 0.65350 0.78040 0.79358 Alpha virt. eigenvalues -- 0.81212 0.86690 0.91119 0.97824 1.01982 Alpha virt. eigenvalues -- 1.03524 1.09707 1.11557 1.17664 1.24855 Alpha virt. eigenvalues -- 1.41926 1.46489 1.51863 1.53232 1.65120 Alpha virt. eigenvalues -- 1.68872 1.79110 1.87568 1.92712 1.94054 Alpha virt. eigenvalues -- 1.94888 2.03218 2.05548 2.08324 2.15679 Alpha virt. eigenvalues -- 2.22515 2.32472 2.36193 2.39937 2.47765 Alpha virt. eigenvalues -- 2.48753 2.53367 2.58080 2.58217 2.62894 Alpha virt. eigenvalues -- 2.79883 2.86400 2.89592 2.90640 2.91269 Alpha virt. eigenvalues -- 3.00389 3.00914 3.09694 3.12489 3.21724 Alpha virt. eigenvalues -- 3.24358 3.29721 3.30040 3.33754 3.38127 Alpha virt. eigenvalues -- 3.44175 3.56770 3.84571 3.91911 4.05006 Alpha virt. eigenvalues -- 4.20582 4.53728 23.49317 23.63017 23.78067 Beta occ. eigenvalues -- -10.49136 -10.47569 -10.40465 -1.05705 -0.94121 Beta occ. eigenvalues -- -0.81662 -0.73396 -0.68932 -0.63894 -0.62999 Beta occ. eigenvalues -- -0.61247 Beta virt. eigenvalues -- -0.43548 -0.24610 -0.16313 -0.13596 -0.12871 Beta virt. eigenvalues -- -0.10393 -0.10026 -0.08447 -0.08014 -0.07396 Beta virt. eigenvalues -- -0.05688 -0.05581 -0.04659 -0.02390 -0.00280 Beta virt. eigenvalues -- -0.00053 0.03036 0.03640 0.05011 0.07548 Beta virt. eigenvalues -- 0.10689 0.11111 0.18869 0.22259 0.22596 Beta virt. eigenvalues -- 0.25076 0.28531 0.30250 0.31885 0.32691 Beta virt. eigenvalues -- 0.34122 0.35462 0.37619 0.39547 0.42401 Beta virt. eigenvalues -- 0.44515 0.44668 0.47753 0.52058 0.52229 Beta virt. eigenvalues -- 0.55192 0.56512 0.59390 0.65606 0.78761 Beta virt. eigenvalues -- 0.80614 0.81561 0.87375 0.91609 0.99208 Beta virt. eigenvalues -- 1.02524 1.04350 1.09984 1.12450 1.18565 Beta virt. eigenvalues -- 1.25532 1.42435 1.46970 1.52624 1.53374 Beta virt. eigenvalues -- 1.65352 1.69447 1.79831 1.87911 1.93081 Beta virt. eigenvalues -- 1.94983 1.95173 2.04092 2.05855 2.09013 Beta virt. eigenvalues -- 2.16038 2.22570 2.32857 2.36510 2.42148 Beta virt. eigenvalues -- 2.49270 2.49840 2.53566 2.58502 2.61943 Beta virt. eigenvalues -- 2.63264 2.82136 2.88530 2.91783 2.91945 Beta virt. eigenvalues -- 2.92795 3.01808 3.03706 3.11092 3.13050 Beta virt. eigenvalues -- 3.22214 3.26654 3.30248 3.32499 3.34335 Beta virt. eigenvalues -- 3.38508 3.48080 3.58110 3.85495 3.92450 Beta virt. eigenvalues -- 4.05246 4.21304 4.54764 23.50023 23.63928 Beta virt. eigenvalues -- 23.78133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035456 0.308871 -0.018344 0.010156 0.010052 0.004782 2 C 0.308871 4.695312 0.390240 0.431809 -0.031365 -0.027852 3 H -0.018344 0.390240 0.461873 -0.030371 -0.002324 0.003120 4 C 0.010156 0.431809 -0.030371 4.864330 0.393726 0.388135 5 H 0.010052 -0.031365 -0.002324 0.393726 0.438748 -0.015702 6 H 0.004782 -0.027852 0.003120 0.388135 -0.015702 0.444474 7 H 0.372173 -0.015758 -0.002212 -0.004954 -0.000168 -0.000033 8 H 0.420259 -0.055166 0.003865 0.006944 0.000134 0.003337 9 H 0.372173 -0.015758 -0.002212 -0.004954 -0.000168 -0.000033 7 8 9 1 C 0.372173 0.420259 0.372173 2 C -0.015758 -0.055166 -0.015758 3 H -0.002212 0.003865 -0.002212 4 C -0.004954 0.006944 -0.004954 5 H -0.000168 0.000134 -0.000168 6 H -0.000033 0.003337 -0.000033 7 H 0.449688 -0.015859 -0.016418 8 H -0.015859 0.471902 -0.015859 9 H -0.016418 -0.015859 0.449688 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.001116 -0.028028 0.003423 -0.010879 -0.000044 0.002317 2 C -0.028028 0.263373 -0.002420 0.108154 -0.000207 0.000758 3 H 0.003423 -0.002420 -0.018747 0.002580 0.000159 -0.000212 4 C -0.010879 0.108154 0.002580 0.537337 0.000885 -0.001442 5 H -0.000044 -0.000207 0.000159 0.000885 -0.031701 0.002146 6 H 0.002317 0.000758 -0.000212 -0.001442 0.002146 -0.031434 7 H 0.017386 -0.007903 0.000078 -0.001276 0.000001 -0.000010 8 H 0.001608 -0.000716 -0.000184 0.000046 0.000010 -0.000115 9 H 0.017386 -0.007903 0.000078 -0.001276 0.000001 -0.000010 7 8 9 1 C 0.017386 0.001608 0.017386 2 C -0.007903 -0.000716 -0.007903 3 H 0.000078 -0.000184 0.000078 4 C -0.001276 0.000046 -0.001276 5 H 0.000001 0.000010 0.000001 6 H -0.000010 -0.000115 -0.000010 7 H 0.057664 -0.000376 -0.010089 8 H -0.000376 -0.002374 -0.000376 9 H -0.010089 -0.000376 0.057664 Mulliken charges and spin densities: 1 2 1 C -0.515578 0.004284 2 C 0.319667 0.325109 3 H 0.196365 -0.015244 4 C -0.054820 0.634130 5 H 0.207069 -0.028749 6 H 0.199772 -0.028003 7 H 0.233541 0.055475 8 H 0.180443 -0.002478 9 H 0.233541 0.055475 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.131947 0.112757 2 C 0.516031 0.309864 4 C 0.352021 0.577379 APT charges: 1 1 C -0.377953 2 C 0.386187 3 H 0.094945 4 C 0.164683 5 H 0.129076 6 H 0.116978 7 H 0.204680 8 H 0.076725 9 H 0.204680 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.108131 2 C 0.481132 4 C 0.410737 Electronic spatial extent (au): = 183.1687 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7328 Y= 0.4715 Z= -0.0000 Tot= 0.8714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5369 YY= -14.0446 ZZ= -17.3340 XY= -0.4866 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4349 YY= -1.0728 ZZ= -4.3621 XY= -0.4866 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0894 YYY= 0.5490 ZZZ= -0.0000 XYY= -1.5160 XXY= 0.2787 XXZ= -0.0000 XZZ= 2.1850 YZZ= 0.3314 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.6561 YYYY= -39.5740 ZZZZ= -22.2497 XXXY= 4.6573 XXXZ= -0.0000 YYYX= 10.0370 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -30.4934 XXZZ= -26.3500 YYZZ= -13.0631 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4302 N-N= 7.024276593327D+01 E-N=-4.064890681995D+02 KE= 1.170382576349D+02 Symmetry A' KE= 1.138959053797D+02 Symmetry A" KE= 3.142352255231D+00 Symmetry A' SP=-4.970651589682D-15 Symmetry A" SP= 1.000000000000D+00 Exact polarizability: 49.367 -1.311 29.611 -0.000 -0.000 22.686 Approx polarizability: 65.386 -0.890 40.062 -0.000 0.000 32.944 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01449 -16.28568 -5.81113 -5.43232 2 C(13) 0.00466 5.23702 1.86870 1.74688 3 H(1) -0.00484 -21.63960 -7.72155 -7.21819 4 C(13) 0.02906 32.66851 11.65694 10.89704 5 H(1) -0.00902 -40.29701 -14.37897 -13.44164 6 H(1) -0.00884 -39.52108 -14.10210 -13.18281 7 H(1) 0.02879 128.70191 45.92404 42.93034 8 H(1) -0.00064 -2.87230 -1.02491 -0.95809 9 H(1) 0.02879 128.70191 45.92404 42.93034 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.033450 -0.048298 0.081748 2 Atom -0.182353 -0.208877 0.391230 3 Atom -0.017534 0.026902 -0.009368 4 Atom -0.349915 -0.359404 0.709319 5 Atom 0.023305 -0.014847 -0.008457 6 Atom -0.035469 0.044208 -0.008739 7 Atom 0.010620 -0.006855 -0.003764 8 Atom -0.000106 0.006752 -0.006646 9 Atom 0.010620 -0.006855 -0.003764 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008088 0.000000 -0.000000 2 Atom 0.007010 -0.000000 0.000000 3 Atom 0.022329 -0.000000 0.000000 4 Atom 0.004753 -0.000000 -0.000000 5 Atom -0.045285 -0.000000 0.000000 6 Atom 0.028059 -0.000000 -0.000000 7 Atom 0.003882 0.012528 0.003933 8 Atom -0.004604 0.000000 0.000000 9 Atom 0.003882 -0.012528 -0.003933 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0519 -6.958 -2.483 -2.321 0.4024 0.9155 -0.0000 1 C(13) Bbb -0.0299 -4.012 -1.431 -1.338 0.9155 -0.4024 -0.0000 Bcc 0.0817 10.970 3.914 3.659 0.0000 -0.0000 1.0000 Baa -0.2106 -28.263 -10.085 -9.427 -0.2407 0.9706 -0.0000 2 C(13) Bbb -0.1806 -24.237 -8.648 -8.085 0.9706 0.2407 0.0000 Bcc 0.3912 52.499 18.733 17.512 -0.0000 0.0000 1.0000 Baa -0.0268 -14.307 -5.105 -4.772 0.9234 -0.3838 0.0000 3 H(1) Bbb -0.0094 -4.998 -1.784 -1.667 -0.0000 -0.0000 1.0000 Bcc 0.0362 19.306 6.889 6.440 0.3838 0.9234 0.0000 Baa -0.3614 -48.493 -17.304 -16.176 -0.3831 0.9237 0.0000 4 C(13) Bbb -0.3479 -46.691 -16.660 -15.574 0.9237 0.3831 -0.0000 Bcc 0.7093 95.184 33.964 31.750 0.0000 0.0000 1.0000 Baa -0.0449 -23.962 -8.550 -7.993 0.5531 0.8331 0.0000 5 H(1) Bbb -0.0085 -4.512 -1.610 -1.505 0.0000 0.0000 1.0000 Bcc 0.0534 28.474 10.160 9.498 0.8331 -0.5531 0.0000 Baa -0.0444 -23.668 -8.445 -7.895 0.9533 -0.3020 0.0000 6 H(1) Bbb -0.0087 -4.663 -1.664 -1.555 0.0000 0.0000 1.0000 Bcc 0.0531 28.330 10.109 9.450 0.3020 0.9533 -0.0000 Baa -0.0116 -6.180 -2.205 -2.061 -0.4097 -0.3607 0.8379 7 H(1) Bbb -0.0074 -3.944 -1.407 -1.316 -0.3498 0.9104 0.2208 Bcc 0.0190 10.125 3.613 3.377 0.8425 0.2026 0.4992 Baa -0.0066 -3.546 -1.265 -1.183 -0.0000 -0.0000 1.0000 8 H(1) Bbb -0.0024 -1.290 -0.460 -0.430 0.8937 0.4487 0.0000 Bcc 0.0091 4.836 1.726 1.613 -0.4487 0.8937 0.0000 Baa -0.0116 -6.180 -2.205 -2.061 0.4097 0.3607 0.8379 9 H(1) Bbb -0.0074 -3.944 -1.407 -1.316 -0.3498 0.9104 -0.2208 Bcc 0.0190 10.125 3.613 3.377 0.8425 0.2026 -0.4992 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5026 -4.8931 -0.0012 -0.0009 -0.0007 2.3234 Low frequencies --- 22.1579 151.3419 419.6833 Diagonal vibrational polarizability: 6.1069449 0.4973917 265.0575036 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 21.3894 151.3413 419.6833 Red. masses -- 1.0409 1.2074 2.0102 Frc consts -- 0.0003 0.0163 0.2086 IR Inten -- 4.3476 6.6720 0.9760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.00 -0.00 0.01 -0.16 -0.03 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.12 0.03 0.19 -0.00 3 1 -0.00 -0.00 0.05 -0.00 -0.00 -0.27 0.01 0.19 0.00 4 6 -0.00 0.00 0.03 -0.00 0.00 0.06 0.14 -0.09 0.00 5 1 -0.00 0.00 -0.55 0.00 0.00 0.51 -0.10 -0.38 0.00 6 1 -0.00 0.00 0.60 -0.00 0.00 -0.22 0.52 -0.16 0.00 7 1 -0.22 -0.19 0.20 -0.34 -0.19 0.36 -0.06 -0.27 0.00 8 1 0.00 -0.00 -0.29 0.00 -0.00 -0.20 -0.51 0.03 0.00 9 1 0.22 0.19 0.20 0.34 0.19 0.36 -0.06 -0.27 -0.00 4 5 6 A" A" A' Frequencies -- 745.8764 900.7798 901.2155 Red. masses -- 1.0799 1.3530 1.7956 Frc consts -- 0.3540 0.6468 0.8593 IR Inten -- 12.4173 3.3360 66.4738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 -0.00 -0.00 0.10 0.21 0.01 0.00 2 6 0.00 -0.00 -0.03 0.00 -0.00 -0.13 -0.03 0.09 -0.00 3 1 0.00 -0.00 0.58 0.00 -0.00 0.57 -0.28 0.13 0.00 4 6 -0.00 -0.00 0.01 0.00 0.00 -0.07 -0.14 -0.02 -0.00 5 1 0.00 0.00 0.05 0.00 0.00 0.46 -0.19 -0.07 0.00 6 1 -0.00 0.00 -0.00 0.00 0.00 0.52 -0.15 -0.03 0.00 7 1 -0.35 0.39 0.09 0.20 -0.09 -0.06 0.23 -0.51 0.13 8 1 -0.00 0.00 0.31 0.00 -0.00 -0.25 -0.33 0.10 -0.00 9 1 0.35 -0.39 0.09 -0.20 0.09 -0.06 0.23 -0.51 -0.13 7 8 9 A' A" A' Frequencies -- 962.2460 1060.8718 1220.3842 Red. masses -- 1.3140 1.6677 1.5221 Frc consts -- 0.7168 1.1059 1.3356 IR Inten -- 0.6130 14.4135 29.4272 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.00 -0.00 -0.08 -0.03 -0.12 0.00 2 6 -0.02 0.04 -0.00 -0.00 0.00 0.16 -0.03 0.16 0.00 3 1 0.30 -0.01 0.00 -0.00 0.00 -0.42 -0.27 0.21 -0.00 4 6 -0.09 0.08 -0.00 -0.00 0.00 -0.17 0.00 -0.06 0.00 5 1 -0.51 -0.41 0.00 -0.00 -0.00 0.59 0.15 0.12 -0.00 6 1 0.52 -0.04 0.00 0.00 0.00 0.56 -0.32 0.00 -0.00 7 1 0.00 0.12 -0.03 -0.15 0.05 0.05 0.33 0.11 -0.33 8 1 0.37 -0.15 -0.00 0.00 0.00 0.22 0.45 -0.22 -0.00 9 1 0.00 0.12 0.03 0.15 -0.05 0.05 0.33 0.11 0.33 10 11 12 A' A' A" Frequencies -- 1275.7966 1285.6029 1379.3460 Red. masses -- 1.4763 1.3982 1.0538 Frc consts -- 1.4157 1.3615 1.1813 IR Inten -- 56.6059 101.7649 22.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.00 -0.06 0.07 -0.00 0.00 -0.00 -0.05 2 6 0.12 0.01 0.00 -0.05 -0.13 -0.00 -0.00 0.00 -0.03 3 1 0.76 -0.08 -0.00 -0.25 -0.11 0.00 -0.00 0.00 0.17 4 6 -0.11 -0.08 -0.00 0.03 0.08 0.00 0.00 -0.00 0.00 5 1 -0.13 -0.09 -0.00 -0.07 -0.04 -0.00 0.00 0.00 -0.01 6 1 -0.33 -0.05 -0.00 0.37 0.03 -0.00 0.00 0.00 0.01 7 1 0.25 0.00 -0.20 0.49 -0.15 -0.32 0.07 -0.45 0.05 8 1 -0.18 0.11 0.00 -0.07 0.07 0.00 -0.00 -0.00 0.74 9 1 0.25 0.00 0.20 0.49 -0.15 0.32 -0.07 0.45 0.05 13 14 15 A' A' A' Frequencies -- 1422.2886 1497.1767 1566.4865 Red. masses -- 1.2034 1.1948 2.2421 Frc consts -- 1.4342 1.5780 3.2416 IR Inten -- 5.3507 23.6226 11.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.00 0.06 -0.06 0.00 -0.10 0.04 -0.00 2 6 -0.11 0.03 -0.00 -0.05 0.02 0.00 0.26 -0.01 -0.00 3 1 0.45 -0.06 0.00 0.18 -0.01 -0.00 -0.54 0.12 0.00 4 6 0.01 -0.03 0.00 -0.07 -0.04 -0.00 -0.18 -0.03 -0.00 5 1 0.28 0.28 -0.00 0.36 0.47 0.00 0.12 0.34 0.00 6 1 0.20 -0.06 -0.00 0.49 -0.15 0.00 0.46 -0.17 0.00 7 1 -0.00 -0.37 0.12 0.06 0.25 -0.09 -0.11 -0.13 0.05 8 1 0.52 -0.06 0.00 -0.43 0.05 -0.00 0.38 -0.05 0.00 9 1 -0.00 -0.37 -0.12 0.06 0.25 0.09 -0.11 -0.13 -0.05 16 17 18 A" A' A' Frequencies -- 2915.5154 2921.1172 3133.0114 Red. masses -- 1.0820 1.0485 1.0543 Frc consts -- 5.4186 5.2714 6.0976 IR Inten -- 34.7977 160.9926 17.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.06 -0.01 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.00 5 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.51 -0.44 -0.00 6 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.14 0.72 -0.00 7 1 0.44 0.18 0.52 0.39 0.16 0.55 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.02 -0.05 -0.21 0.00 -0.00 -0.00 0.00 9 1 -0.44 -0.18 0.52 0.39 0.16 -0.55 -0.00 -0.00 0.00 19 20 21 A' A' A' Frequencies -- 3145.3508 3161.0142 3246.4895 Red. masses -- 1.0956 1.0926 1.1226 Frc consts -- 6.3861 6.4325 6.9713 IR Inten -- 1.7628 12.7769 14.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.00 -0.02 -0.06 0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.07 -0.00 -0.01 -0.06 0.00 -0.00 -0.01 -0.00 3 1 0.11 0.75 0.00 0.09 0.64 -0.00 0.02 0.08 0.00 4 6 0.00 0.01 -0.00 -0.00 0.01 0.00 0.04 -0.10 -0.00 5 1 0.02 -0.02 0.00 0.03 -0.03 -0.00 -0.56 0.47 0.00 6 1 -0.01 -0.04 0.00 -0.00 -0.04 -0.00 0.13 0.66 0.00 7 1 -0.04 -0.01 -0.06 0.06 0.02 0.09 0.00 0.00 0.00 8 1 -0.13 -0.63 0.00 0.14 0.73 -0.00 0.00 0.01 -0.00 9 1 -0.04 -0.01 0.06 0.06 0.02 -0.09 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 39.212741 195.721181 224.493022 X 0.987429 0.158061 0.000000 Y -0.158061 0.987429 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.20882 0.44254 0.38582 Rotational constants (GHZ): 46.02436 9.22098 8.03919 Zero-point vibrational energy 199375.5 (Joules/Mol) 47.65189 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.77 217.75 603.83 1073.15 1296.02 (Kelvin) 1296.65 1384.46 1526.36 1755.86 1835.59 1849.70 1984.57 2046.36 2154.10 2253.82 4194.78 4202.84 4507.70 4525.46 4547.99 4670.97 Zero-point correction= 0.075938 (Hartree/Particle) Thermal correction to Energy= 0.080937 Thermal correction to Enthalpy= 0.081881 Thermal correction to Gibbs Free Energy= 0.047908 Sum of electronic and zero-point Energies= -117.522312 Sum of electronic and thermal Energies= -117.517313 Sum of electronic and thermal Enthalpies= -117.516369 Sum of electronic and thermal Free Energies= -117.550342 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.789 14.608 71.503 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.135 Rotational 0.889 2.981 22.071 Vibrational 49.011 8.646 10.920 Vibration 1 0.593 1.985 6.501 Vibration 2 0.619 1.901 2.655 Vibration 3 0.782 1.427 0.893 Q Log10(Q) Ln(Q) Total Bot 0.920626D-22 -22.035917 -50.739573 Total V=0 0.781925D+13 12.893165 29.687609 Vib (Bot) 0.289080D-33 -33.538982 -77.226359 Vib (Bot) 1 0.968390D+01 0.986051 2.270465 Vib (Bot) 2 0.133929D+01 0.126875 0.292140 Vib (Bot) 3 0.418486D+00 -0.378319 -0.871112 Vib (V=0) 0.245527D+02 1.390100 3.200823 Vib (V=0) 1 0.101968D+02 1.008464 2.322074 Vib (V=0) 2 0.192958D+01 0.285463 0.657302 Vib (V=0) 3 0.115202D+01 0.061460 0.141517 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.107166D+08 7.030056 16.187301 Rotational 0.148587D+05 4.171980 9.606338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115893 -0.000000000 -0.000137894 2 6 -0.000032079 0.000000000 0.000081619 3 1 0.000006146 -0.000000000 0.000008824 4 6 -0.000002464 0.000000000 0.000004323 5 1 0.000008969 -0.000000000 -0.000005377 6 1 -0.000001715 0.000000000 -0.000004850 7 1 -0.000022617 0.000019529 0.000018191 8 1 -0.000049517 0.000000000 0.000016974 9 1 -0.000022617 -0.000019529 0.000018191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137894 RMS 0.000041096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084483 RMS 0.000022500 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 --- 0.00002 0.00120 0.02259 0.04110 0.04427 Eigenvalues --- 0.04720 0.10098 0.10531 0.11241 0.11472 Eigenvalues --- 0.12500 0.14976 0.18480 0.30279 0.30736 Eigenvalues --- 0.34857 0.35104 0.35765 0.35953 0.36946 Eigenvalues --- 0.44047 Angle between quadratic step and forces= 39.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016185 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.49D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72755 0.00008 0.00000 0.00033 0.00033 2.72787 R2 2.09364 -0.00003 0.00000 -0.00015 -0.00015 2.09349 R3 2.05375 0.00004 0.00000 0.00011 0.00011 2.05386 R4 2.09364 -0.00003 0.00000 -0.00015 -0.00015 2.09349 R5 2.05689 0.00001 0.00000 0.00003 0.00003 2.05692 R6 2.66937 -0.00001 0.00000 -0.00001 -0.00001 2.66937 R7 2.04993 -0.00000 0.00000 -0.00001 -0.00001 2.04992 R8 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 A1 1.89978 0.00000 0.00000 -0.00001 -0.00001 1.89977 A2 2.01524 -0.00005 0.00000 -0.00050 -0.00050 2.01474 A3 1.89978 0.00000 0.00000 -0.00001 -0.00001 1.89977 A4 1.93853 0.00002 0.00000 0.00011 0.00011 1.93864 A5 1.75355 0.00001 0.00000 0.00041 0.00041 1.75396 A6 1.93853 0.00002 0.00000 0.00011 0.00011 1.93864 A7 2.06233 0.00001 0.00000 0.00006 0.00006 2.06239 A8 2.17099 -0.00000 0.00000 -0.00003 -0.00003 2.17096 A9 2.04987 -0.00000 0.00000 -0.00003 -0.00003 2.04984 A10 2.10788 -0.00001 0.00000 -0.00009 -0.00009 2.10779 A11 2.10720 0.00000 0.00000 0.00001 0.00001 2.10720 A12 2.06811 0.00001 0.00000 0.00008 0.00008 2.06819 D1 0.94798 0.00001 0.00000 0.00024 0.00024 0.94822 D2 -2.19361 0.00001 0.00000 0.00024 0.00024 -2.19338 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 -0.94798 -0.00001 0.00000 -0.00024 -0.00024 -0.94822 D6 2.19361 -0.00001 0.00000 -0.00024 -0.00024 2.19338 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-4.424957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4126 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,7) 108.8492 -DE/DX = 0.0 ! ! A2 A(2,1,8) 115.4646 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 108.8492 -DE/DX = 0.0 ! ! A4 A(7,1,8) 111.0698 -DE/DX = 0.0 ! ! A5 A(7,1,9) 100.4709 -DE/DX = 0.0 ! ! A6 A(8,1,9) 111.0698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1626 -DE/DX = 0.0 ! ! A8 A(1,2,4) 124.3885 -DE/DX = 0.0 ! ! A9 A(3,2,4) 117.4489 -DE/DX = 0.0 ! ! A10 A(2,4,5) 120.7726 -DE/DX = 0.0 ! ! A11 A(2,4,6) 120.7334 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.494 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 54.3152 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -125.6848 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 0.0 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -54.3152 -DE/DX = 0.0 ! ! D6 D(9,1,2,4) 125.6848 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,4,6) 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 0.342832D+00 0.871391D+00 0.290665D+01 x -0.216498D-01 -0.550284D-01 -0.183555D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.342147D+00 0.869652D+00 0.290085D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.338884D+02 0.502174D+01 0.558744D+01 aniso 0.240879D+02 0.356946D+01 0.397156D+01 xx 0.353104D+02 0.523246D+01 0.582190D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.226862D+02 0.336175D+01 0.374045D+01 zx -0.904589D+01 -0.134046D+01 -0.149147D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.436685D+02 0.647101D+01 0.719997D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00377212 0.00000000 0.00027258 6 0.17420905 0.00000000 2.72248964 1 2.04470593 -0.00000001 3.57807913 6 -1.93011576 0.00000001 4.36485959 1 -1.67324441 0.00000001 6.39863029 1 -3.84145625 0.00000001 3.61983205 1 1.11502530 -1.60933482 -0.74703424 1 -1.90201091 0.00000001 -0.76515187 1 1.11502531 1.60933482 -0.74703424 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.342832D+00 0.871391D+00 0.290665D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.342832D+00 0.871391D+00 0.290665D+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 0.338884D+02 0.502174D+01 0.558744D+01 aniso 0.240879D+02 0.356946D+01 0.397156D+01 xx 0.342035D+02 0.506844D+01 0.563940D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.226862D+02 0.336175D+01 0.374045D+01 zx -0.844698D+01 -0.125171D+01 -0.139272D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.447754D+02 0.663503D+01 0.738247D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\C3H6(1+,2)\ESSELMAN\13- May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-3 11+G(2d,p) Freq\\C3H6(+1) C1\\1,2\C,0.0019830268,0.0000000005,0.000270 0102\C,0.0010244871,-0.0000000008,1.4436255857\H,0.960281446,-0.000000 0041,1.9579878069\C,-1.1651976278,0.0000000021,2.2406742335\H,-1.09750 21371,0.000000001,3.3233352535\H,-2.1497196674,0.0000000055,1.78333720 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00001819\\\@ The archive entry for this job was punched. WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 2 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 5.4 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 05:30:39 2025.